# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b6f91a05-51e5-4ed8-8fe1-2bb1e0250f3f/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 LiNdO2 / P2_1/c (14) / materials id 756648](https://mdr.nims.go.jp/datasets/de6b3e50-25a3-4f77-a79d-2662e2a80100) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.526223780000000, 0.000000000000000, -0.007398620000000 ] # a - [ 0.000000000000000, 6.089962200000000, 0.000000000000000 ] # b - [ -3.436429190000000, 0.000000000000000, 5.792265710000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.314429070000000, 0.164997620000000, 0.715479520000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.685570930000000, 0.664997620000000, 0.784520480000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.314429070000000, 0.335002380000000, 0.215479520000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.685570930000000, 0.835002380000000, 0.284520480000000 ] mass: 6.941000 - symbol: Nd # 5 coordinates: [ 0.223091960000000, 0.863932650000000, 0.260192010000000 ] mass: 144.242000 - symbol: Nd # 6 coordinates: [ 0.223091960000000, 0.636067350000000, 0.760192010000000 ] mass: 144.242000 - symbol: Nd # 7 coordinates: [ 0.776908040000000, 0.363932650000000, 0.239807990000000 ] mass: 144.242000 - symbol: Nd # 8 coordinates: [ 0.776908040000000, 0.136067350000000, 0.739807990000000 ] mass: 144.242000 - symbol: O # 9 coordinates: [ 0.030792200000000, 0.196196910000000, 0.143601800000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.030792200000000, 0.303803090000000, 0.643601800000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.446712220000000, 0.895076380000000, 0.680619290000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.553287780000000, 0.395076380000000, 0.819380710000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.446712220000000, 0.604923620000000, 0.180619290000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.553287780000000, 0.104923620000000, 0.319380710000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.969207800000000, 0.696196910000000, 0.356398200000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.969207800000000, 0.803803090000000, 0.856398200000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.153331095008911, 0.000000000000000, 0.090968107646306 ] # a* - [ 0.000000000000000, 0.164204631680637, 0.000000000000000 ] # b* - [ 0.000195854016883, 0.000000000000000, 0.172760209659062 ] # c*unit_cell: lattice: - [ 6.526223780000000, 0.000000000000000, -0.007398620000000 ] # a - [ 0.000000000000000, 6.089962200000000, 0.000000000000000 ] # b - [ -3.436429190000000, 0.000000000000000, 5.792265710000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.314429070000000, 0.164997620000000, 0.715479520000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.685570930000000, 0.664997620000000, 0.784520480000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.314429070000000, 0.335002380000000, 0.215479520000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.685570930000000, 0.835002380000000, 0.284520480000000 ] mass: 6.941000 reduced_to: 4 - symbol: Nd # 5 coordinates: [ 0.223091960000000, 0.863932650000000, 0.260192010000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 6 coordinates: [ 0.223091960000000, 0.636067350000000, 0.760192010000000 ] mass: 144.242000 reduced_to: 6 - symbol: Nd # 7 coordinates: [ 0.776908040000000, 0.363932650000000, 0.239807990000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 8 coordinates: [ 0.776908040000000, 0.136067350000000, 0.739807990000000 ] mass: 144.242000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.030792200000000, 0.196196910000000, 0.143601800000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.030792200000000, 0.303803090000000, 0.643601800000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.446712220000000, 0.895076380000000, 0.680619290000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.553287780000000, 0.395076380000000, 0.819380710000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.446712220000000, 0.604923620000000, 0.180619290000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.553287780000000, 0.104923620000000, 0.319380710000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.969207800000000, 0.696196910000000, 0.356398200000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.969207800000000, 0.803803090000000, 0.856398200000000 ] mass: 15.999400 reduced_to: 16supercell: lattice: - [ 13.052447559999999, 0.000000000000000, -0.014797240000000 ] # a - [ 0.000000000000000, 12.179924400000001, 0.000000000000000 ] # b - [ -6.872858380000000, 0.000000000000000, 11.584531419999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.157214535000000, 0.082498810000000, 0.357739760000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.657214535000000, 0.082498810000000, 0.357739760000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.157214535000000, 0.582498810000000, 0.357739760000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.657214535000000, 0.582498810000000, 0.357739760000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.157214535000000, 0.082498810000000, 0.857739760000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.657214535000000, 0.082498810000000, 0.857739760000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.157214535000000, 0.582498810000000, 0.857739760000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.657214535000000, 0.582498810000000, 0.857739760000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.342785465000000, 0.332498810000000, 0.392260240000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.842785465000000, 0.332498810000000, 0.392260240000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.342785465000000, 0.832498810000000, 0.392260240000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.842785465000000, 0.832498810000000, 0.392260240000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.342785465000000, 0.332498810000000, 0.892260240000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.842785465000000, 0.332498810000000, 0.892260240000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.342785465000000, 0.832498810000000, 0.892260240000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.842785465000000, 0.832498810000000, 0.892260240000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.157214535000000, 0.167501190000000, 0.107739760000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.657214535000000, 0.167501190000000, 0.107739760000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.157214535000000, 0.667501190000000, 0.107739760000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.657214535000000, 0.667501190000000, 0.107739760000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.157214535000000, 0.167501190000000, 0.607739760000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.657214535000000, 0.167501190000000, 0.607739760000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.157214535000000, 0.667501190000000, 0.607739760000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.657214535000000, 0.667501190000000, 0.607739760000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.342785465000000, 0.417501190000000, 0.142260240000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.842785465000000, 0.417501190000000, 0.142260240000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.342785465000000, 0.917501190000000, 0.142260240000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.842785465000000, 0.917501190000000, 0.142260240000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.342785465000000, 0.417501190000000, 0.642260240000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.842785465000000, 0.417501190000000, 0.642260240000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.342785465000000, 0.917501190000000, 0.642260240000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.842785465000000, 0.917501190000000, 0.642260240000000 ] mass: 6.941000 reduced_to: 25 - symbol: Nd # 33 coordinates: [ 0.111545980000000, 0.431966325000000, 0.130096005000000 ] mass: 144.242000 reduced_to: 33 - symbol: Nd # 34 coordinates: [ 0.611545980000000, 0.431966325000000, 0.130096005000000 ] mass: 144.242000 reduced_to: 33 - symbol: Nd # 35 coordinates: [ 0.111545980000000, 0.931966325000000, 0.130096005000000 ] mass: 144.242000 reduced_to: 33 - symbol: Nd # 36 coordinates: [ 0.611545980000000, 0.931966325000000, 0.130096005000000 ] mass: 144.242000 reduced_to: 33 - symbol: Nd # 37 coordinates: [ 0.111545980000000, 0.431966325000000, 0.630096005000000 ] mass: 144.242000 reduced_to: 33 - symbol: Nd # 38 coordinates: [ 0.611545980000000, 0.431966325000000, 0.630096005000000 ] mass: 144.242000 reduced_to: 33 - symbol: Nd # 39 coordinates: [ 0.111545980000000, 0.931966325000000, 0.630096005000000 ] mass: 144.242000 reduced_to: 33 - symbol: Nd # 40 coordinates: [ 0.611545980000000, 0.931966325000000, 0.630096005000000 ] mass: 144.242000 reduced_to: 33 - symbol: Nd # 41 coordinates: [ 0.111545980000000, 0.318033675000000, 0.380096005000000 ] mass: 144.242000 reduced_to: 41 - symbol: Nd # 42 coordinates: [ 0.611545980000000, 0.318033675000000, 0.380096005000000 ] mass: 144.242000 reduced_to: 41 - symbol: Nd # 43 coordinates: [ 0.111545980000000, 0.818033675000000, 0.380096005000000 ] mass: 144.242000 reduced_to: 41 - symbol: Nd # 44 coordinates: [ 0.611545980000000, 0.818033675000000, 0.380096005000000 ] mass: 144.242000 reduced_to: 41 - symbol: Nd # 45 coordinates: [ 0.111545980000000, 0.318033675000000, 0.880096005000000 ] mass: 144.242000 reduced_to: 41 - symbol: Nd # 46 coordinates: [ 0.611545980000000, 0.318033675000000, 0.880096005000000 ] mass: 144.242000 reduced_to: 41 - symbol: Nd # 47 coordinates: [ 0.111545980000000, 0.818033675000000, 0.880096005000000 ] mass: 144.242000 reduced_to: 41 - symbol: Nd # 48 coordinates: [ 0.611545980000000, 0.818033675000000, 0.880096005000000 ] mass: 144.242000 reduced_to: 41 - symbol: Nd # 49 coordinates: [ 0.388454020000000, 0.181966325000000, 0.119903995000000 ] mass: 144.242000 reduced_to: 49 - symbol: Nd # 50 coordinates: [ 0.888454020000000, 0.181966325000000, 0.119903995000000 ] mass: 144.242000 reduced_to: 49 - symbol: Nd # 51 coordinates: [ 0.388454020000000, 0.681966325000000, 0.119903995000000 ] mass: 144.242000 reduced_to: 49 - symbol: Nd # 52 coordinates: [ 0.888454020000000, 0.681966325000000, 0.119903995000000 ] mass: 144.242000 reduced_to: 49 - symbol: Nd # 53 coordinates: [ 0.388454020000000, 0.181966325000000, 0.619903995000000 ] mass: 144.242000 reduced_to: 49 - symbol: Nd # 54 coordinates: [ 0.888454020000000, 0.181966325000000, 0.619903995000000 ] mass: 144.242000 reduced_to: 49 - symbol: Nd # 55 coordinates: [ 0.388454020000000, 0.681966325000000, 0.619903995000000 ] mass: 144.242000 reduced_to: 49 - symbol: Nd # 56 coordinates: [ 0.888454020000000, 0.681966325000000, 0.619903995000000 ] mass: 144.242000 reduced_to: 49 - symbol: Nd # 57 coordinates: [ 0.388454020000000, 0.068033675000000, 0.369903995000000 ] mass: 144.242000 reduced_to: 57 - symbol: Nd # 58 coordinates: [ 0.888454020000000, 0.068033675000000, 0.369903995000000 ] mass: 144.242000 reduced_to: 57 - symbol: Nd # 59 coordinates: [ 0.388454020000000, 0.568033675000000, 0.369903995000000 ] mass: 144.242000 reduced_to: 57 - symbol: Nd # 60 coordinates: [ 0.888454020000000, 0.568033675000000, 0.369903995000000 ] mass: 144.242000 reduced_to: 57 - symbol: Nd # 61 coordinates: [ 0.388454020000000, 0.068033675000000, 0.869903995000000 ] mass: 144.242000 reduced_to: 57 - symbol: Nd # 62 coordinates: [ 0.888454020000000, 0.068033675000000, 0.869903995000000 ] mass: 144.242000 reduced_to: 57 - symbol: Nd # 63 coordinates: [ 0.388454020000000, 0.568033675000000, 0.869903995000000 ] mass: 144.242000 reduced_to: 57 - symbol: Nd # 64 coordinates: [ 0.888454020000000, 0.568033675000000, 0.869903995000000 ] mass: 144.242000 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.015396100000000, 0.098098455000000, 0.071800900000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.515396100000000, 0.098098455000000, 0.071800900000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.015396100000000, 0.598098455000000, 0.071800900000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.515396100000000, 0.598098455000000, 0.071800900000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.015396100000000, 0.098098455000000, 0.571800900000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.515396100000000, 0.098098455000000, 0.571800900000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.015396100000000, 0.598098455000000, 0.571800900000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.515396100000000, 0.598098455000000, 0.571800900000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.015396100000000, 0.151901545000000, 0.321800900000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.515396100000000, 0.151901545000000, 0.321800900000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.015396100000000, 0.651901545000000, 0.321800900000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.515396100000000, 0.651901545000000, 0.321800900000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.015396100000000, 0.151901545000000, 0.821800900000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.515396100000000, 0.151901545000000, 0.821800900000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.015396100000000, 0.651901545000000, 0.821800900000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.515396100000000, 0.651901545000000, 0.821800900000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.223356110000000, 0.447538190000000, 0.340309645000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.723356110000000, 0.447538190000000, 0.340309645000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.223356110000000, 0.947538190000000, 0.340309645000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.723356110000000, 0.947538190000000, 0.340309645000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.223356110000000, 0.447538190000000, 0.840309645000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.723356110000000, 0.447538190000000, 0.840309645000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.223356110000000, 0.947538190000000, 0.840309645000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.723356110000000, 0.947538190000000, 0.840309645000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.276643890000000, 0.197538190000000, 0.409690355000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.776643890000000, 0.197538190000000, 0.409690355000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.276643890000000, 0.697538190000000, 0.409690355000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.776643890000000, 0.697538190000000, 0.409690355000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.276643890000000, 0.197538190000000, 0.909690355000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.776643890000000, 0.197538190000000, 0.909690355000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.276643890000000, 0.697538190000000, 0.909690355000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.776643890000000, 0.697538190000000, 0.909690355000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.223356110000000, 0.302461810000000, 0.090309645000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.723356110000000, 0.302461810000000, 0.090309645000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.223356110000000, 0.802461810000000, 0.090309645000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.723356110000000, 0.802461810000000, 0.090309645000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.223356110000000, 0.302461810000000, 0.590309645000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.723356110000000, 0.302461810000000, 0.590309645000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.223356110000000, 0.802461810000000, 0.590309645000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.723356110000000, 0.802461810000000, 0.590309645000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.276643890000000, 0.052461810000000, 0.159690355000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.776643890000000, 0.052461810000000, 0.159690355000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.276643890000000, 0.552461810000000, 0.159690355000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.776643890000000, 0.552461810000000, 0.159690355000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.276643890000000, 0.052461810000000, 0.659690355000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.776643890000000, 0.052461810000000, 0.659690355000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.276643890000000, 0.552461810000000, 0.659690355000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.776643890000000, 0.552461810000000, 0.659690355000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 113 coordinates: [ 0.484603900000000, 0.348098455000000, 0.178199100000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.984603900000000, 0.348098455000000, 0.178199100000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.484603900000000, 0.848098455000000, 0.178199100000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.984603900000000, 0.848098455000000, 0.178199100000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.484603900000000, 0.348098455000000, 0.678199100000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 118 coordinates: [ 0.984603900000000, 0.348098455000000, 0.678199100000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 119 coordinates: [ 0.484603900000000, 0.848098455000000, 0.678199100000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 120 coordinates: [ 0.984603900000000, 0.848098455000000, 0.678199100000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 121 coordinates: [ 0.484603900000000, 0.401901545000000, 0.428199100000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.984603900000000, 0.401901545000000, 0.428199100000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.484603900000000, 0.901901545000000, 0.428199100000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.984603900000000, 0.901901545000000, 0.428199100000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.484603900000000, 0.401901545000000, 0.928199100000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.984603900000000, 0.401901545000000, 0.928199100000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.484603900000000, 0.901901545000000, 0.928199100000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 128 coordinates: [ 0.984603900000000, 0.901901545000000, 0.928199100000000 ] mass: 15.999400 reduced_to: 121born_effective_charge:- # 1 (Li) - [ 0.997138840000000, -0.075192040000000, 0.053946920000000 ] - [ -0.098718910000000, 0.992707480000000, 0.078594390000000 ] - [ 0.057198490000000, 0.099598880000000, 0.874549830000000 ]- # 2 (Li) - [ 0.997138840000000, 0.075192040000000, 0.053946920000000 ] - [ 0.098718910000000, 0.992707480000000, -0.078594390000000 ] - [ 0.057198490000000, -0.099598880000000, 0.874549830000000 ]- # 3 (Li) - [ 0.997138840000000, 0.075192040000000, 0.053946920000000 ] - [ 0.098718910000000, 0.992707480000000, -0.078594390000000 ] - [ 0.057198490000000, -0.099598880000000, 0.874549830000000 ]- # 4 (Li) - [ 0.997138840000000, -0.075192040000000, 0.053946920000000 ] - [ -0.098718910000000, 0.992707480000000, 0.078594390000000 ] - [ 0.057198490000000, 0.099598880000000, 0.874549830000000 ]- # 5 (Nd) - [ 3.853256250000000, -0.162322290000000, -0.029904550000000 ] - [ 0.214690660000000, 3.631523800000000, -0.097961590000000 ] - [ 0.004077740000000, 0.048370780000000, 3.777480970000000 ]- # 6 (Nd) - [ 3.853256250000000, 0.162322290000000, -0.029904550000000 ] - [ -0.214690660000000, 3.631523800000000, 0.097961590000000 ] - [ 0.004077740000000, -0.048370780000000, 3.777480970000000 ]- # 7 (Nd) - [ 3.853256250000000, 0.162322290000000, -0.029904550000000 ] - [ -0.214690660000000, 3.631523800000000, 0.097961590000000 ] - [ 0.004077740000000, -0.048370780000000, 3.777480970000000 ]- # 8 (Nd) - [ 3.853256250000000, -0.162322290000000, -0.029904550000000 ] - [ 0.214690660000000, 3.631523800000000, -0.097961590000000 ] - [ 0.004077740000000, 0.048370780000000, 3.777480970000000 ]- # 9 (O) - [ -2.353942000000000, 0.932137090000000, -0.027727470000000 ] - [ 0.796893660000000, -2.434690410000000, 0.032165220000000 ] - [ -0.025935180000000, -0.025538310000000, -2.397963410000000 ]- # 10 (O) - [ -2.353942000000000, -0.932137090000000, -0.027727470000000 ] - [ -0.796893660000000, -2.434690410000000, -0.032165220000000 ] - [ -0.025935180000000, 0.025538310000000, -2.397963410000000 ]- # 11 (O) - [ -2.496453100000000, -0.796242840000000, 0.003685100000000 ] - [ -0.865985480000000, -2.189540860000000, 0.092328240000000 ] - [ -0.035341050000000, 0.033083400000000, -2.254067390000000 ]- # 12 (O) - [ -2.496453100000000, 0.796242840000000, 0.003685100000000 ] - [ 0.865985480000000, -2.189540860000000, -0.092328240000000 ] - [ -0.035341050000000, -0.033083400000000, -2.254067390000000 ]- # 13 (O) - [ -2.496453100000000, 0.796242840000000, 0.003685100000000 ] - [ 0.865985480000000, -2.189540860000000, -0.092328240000000 ] - [ -0.035341050000000, -0.033083400000000, -2.254067390000000 ]- # 14 (O) - [ -2.496453100000000, -0.796242840000000, 0.003685100000000 ] - [ -0.865985480000000, -2.189540860000000, 0.092328240000000 ] - [ -0.035341050000000, 0.033083400000000, -2.254067390000000 ]- # 15 (O) - [ -2.353942000000000, -0.932137090000000, -0.027727470000000 ] - [ -0.796893660000000, -2.434690410000000, -0.032165220000000 ] - [ -0.025935180000000, 0.025538310000000, -2.397963410000000 ]- # 16 (O) - [ -2.353942000000000, 0.932137090000000, -0.027727470000000 ] - [ 0.796893660000000, -2.434690410000000, 0.032165220000000 ] - [ -0.025935180000000, -0.025538310000000, -2.397963410000000 ]dielectric_constant: - [ 3.914620670000000, 0.000000000000000, -0.033724230000000 ] - [ 0.000000000000000, 3.858051070000000, 0.000000000000000 ] - [ -0.033723900000000, 0.000000000000000, 3.994476440000000 ]displacements:- atom: 1 displacement: [ 0.0099999935739055, 0.0000000000000000, -0.0000113367477043 ] forces: - [ -0.0702392300000000, 0.0180065200000000, -0.0099637300000000 ] - [ 0.0008527100000000, 0.0002941100000000, -0.0003812000000000 ] - [ 0.0000862900000000, 0.0002322000000000, -0.0004964600000000 ] - [ 0.0003998200000000, 0.0004008500000000, -0.0004458200000000 ] - [ 0.0002947900000000, 0.0003859700000000, -0.0007466100000000 ] - [ 0.0003563500000000, 0.0004377700000000, -0.0001705400000000 ] - [ 0.0002723800000000, 0.0003692600000000, -0.0004985300000000 ] - [ 0.0002939700000000, 0.0003838500000000, -0.0003940500000000 ] - [ 0.0003310500000000, 0.0014425900000000, 0.0004931500000000 ] - [ 0.0001111900000000, -0.0000355200000000, 0.0003521200000000 ] - [ 0.0003300900000000, -0.0003264700000000, 0.0005886300000000 ] - [ 0.0001085500000000, 0.0006657500000000, 0.0005561900000000 ] - [ -0.0002654300000000, 0.0004175000000000, 0.0004095100000000 ] - [ -0.0003204200000000, 0.0002978300000000, 0.0005609800000000 ] - [ -0.0002659000000000, 0.0004185600000000, 0.0004153200000000 ] - [ -0.0003203900000000, 0.0003380700000000, 0.0005058400000000 ] - [ 0.0002564900000000, 0.0000210900000000, -0.0018281600000000 ] - [ 0.0006364900000000, -0.0005216400000000, -0.0002267100000000 ] - [ 0.0001914900000000, -0.0005050800000000, -0.0005319900000000 ] - [ 0.0003469700000000, -0.0003638700000000, -0.0004133200000000 ] - [ 0.0002604200000000, -0.0008995100000000, -0.0019705400000000 ] - [ 0.0006359900000000, -0.0002366300000000, -0.0002687000000000 ] - [ 0.0001911700000000, -0.0003322400000000, -0.0004942000000000 ] - [ 0.0003452800000000, -0.0004424000000000, -0.0004115700000000 ] - [ -0.0002409700000000, -0.0002938500000000, 0.0004131800000000 ] - [ -0.0001771800000000, -0.0006077900000000, 0.0005671100000000 ] - [ 0.0000385800000000, -0.0007221100000000, 0.0002763900000000 ] - [ -0.0001867200000000, 0.0002111600000000, 0.0009978900000000 ] - [ -0.0005155400000000, -0.0003153500000000, 0.0005138600000000 ] - [ -0.0001914600000000, -0.0004049700000000, 0.0004585500000000 ] - [ -0.0006787500000000, -0.0004703800000000, 0.0009073100000000 ] - [ -0.0000594100000000, -0.0003347400000000, 0.0003680700000000 ] - [ -0.0009124000000000, -0.0004992100000000, -0.0000345300000000 ] - [ 0.0006757100000000, -0.0008155800000000, 0.0001884100000000 ] - [ -0.0019966000000000, -0.0023958400000000, -0.0041493400000000 ] - [ 0.0011519900000000, -0.0002115700000000, 0.0005863000000000 ] - [ -0.0000241000000000, -0.0008659500000000, -0.0003820000000000 ] - [ 0.0005308100000000, -0.0004164500000000, 0.0004906900000000 ] - [ -0.0001441300000000, 0.0003652500000000, -0.0020542700000000 ] - [ 0.0008268100000000, -0.0012037100000000, 0.0011149200000000 ] - [ -0.0070109700000000, -0.0065196000000000, -0.0016373700000000 ] - [ 0.0013354000000000, 0.0009609500000000, 0.0003739700000000 ] - [ -0.0047109100000000, 0.0037853500000000, 0.0004191500000000 ] - [ 0.0014375300000000, 0.0005015500000000, -0.0000801700000000 ] - [ -0.0000558500000000, 0.0006774400000000, -0.0003437100000000 ] - [ 0.0003858800000000, 0.0005822500000000, 0.0009627500000000 ] - [ 0.0002318100000000, 0.0005751800000000, -0.0004805800000000 ] - [ 0.0000153100000000, 0.0006356100000000, 0.0006402300000000 ] - [ 0.0010119000000000, 0.0000305000000000, -0.0009669700000000 ] - [ 0.0002578200000000, -0.0023992100000000, 0.0064783400000000 ] - [ 0.0002466800000000, -0.0007863000000000, -0.0002740500000000 ] - [ -0.0002109600000000, -0.0006021100000000, -0.0000221700000000 ] - [ -0.0012982000000000, 0.0002828300000000, 0.0050371900000000 ] - [ 0.0010129700000000, -0.0009944600000000, -0.0007859200000000 ] - [ -0.0004530500000000, -0.0008513800000000, 0.0002221100000000 ] - [ 0.0003569300000000, -0.0004922400000000, -0.0003062300000000 ] - [ 0.0219242300000000, -0.0014646700000000, 0.0012280300000000 ] - [ 0.0091708100000000, 0.0019902200000000, -0.0009774900000000 ] - [ -0.0000163600000000, 0.0005716500000000, -0.0002737900000000 ] - [ 0.0001322500000000, 0.0004408100000000, -0.0000703000000000 ] - [ -0.0002048800000000, 0.0004207100000000, -0.0003380300000000 ] - [ -0.0002107600000000, 0.0010298500000000, -0.0000768900000000 ] - [ -0.0001117800000000, 0.0005909100000000, -0.0001271900000000 ] - [ -0.0000537200000000, 0.0005572000000000, -0.0000549300000000 ] - [ 0.0024485500000000, -0.0010206300000000, 0.0002454500000000 ] - [ -0.0006164000000000, 0.0000451000000000, 0.0002061700000000 ] - [ 0.0002210600000000, -0.0001694400000000, 0.0001325600000000 ] - [ -0.0001401900000000, -0.0001047300000000, 0.0001442200000000 ] - [ -0.0010794800000000, -0.0003034000000000, 0.0018500700000000 ] - [ -0.0009356700000000, -0.0000309900000000, -0.0015168800000000 ] - [ -0.0000302900000000, -0.0002071100000000, 0.0003146100000000 ] - [ 0.0000449500000000, -0.0001996500000000, 0.0000427100000000 ] - [ 0.0265555600000000, -0.0091328600000000, 0.0052496900000000 ] - [ -0.0020487400000000, -0.0009243700000000, 0.0006252600000000 ] - [ 0.0003570900000000, 0.0005307600000000, 0.0003053500000000 ] - [ -0.0001405900000000, 0.0001996900000000, 0.0001807200000000 ] - [ -0.0000097100000000, 0.0001988600000000, 0.0004909400000000 ] - [ 0.0000554100000000, 0.0003265000000000, -0.0008557500000000 ] - [ 0.0000279400000000, 0.0002325000000000, 0.0002604800000000 ] - [ 0.0000789800000000, 0.0002432600000000, 0.0000064900000000 ] - [ 0.0015743400000000, 0.0002371500000000, -0.0001203500000000 ] - [ -0.0001648500000000, 0.0004252600000000, -0.0001226800000000 ] - [ 0.0123341200000000, -0.0031958100000000, -0.0002288900000000 ] - [ -0.0012402700000000, -0.0004053300000000, -0.0003724100000000 ] - [ 0.0002605000000000, 0.0004308600000000, 0.0000355700000000 ] - [ 0.0001694300000000, 0.0004702500000000, -0.0003584300000000 ] - [ 0.0001820900000000, 0.0004241200000000, 0.0004142900000000 ] - [ 0.0002581600000000, 0.0003512600000000, -0.0005463800000000 ] - [ 0.0129275700000000, 0.0037001100000000, 0.0009874400000000 ] - [ -0.0017496300000000, 0.0012437900000000, 0.0004238400000000 ] - [ 0.0000633000000000, 0.0010905800000000, -0.0001170200000000 ] - [ -0.0007070100000000, 0.0003731700000000, 0.0001668100000000 ] - [ -0.0003318100000000, 0.0004310600000000, 0.0005174600000000 ] - [ -0.0001266500000000, 0.0003930900000000, -0.0011347500000000 ] - [ -0.0003152400000000, 0.0004449300000000, 0.0002436300000000 ] - [ -0.0002302000000000, 0.0004631100000000, 0.0000085200000000 ] - [ 0.0002789100000000, -0.0009531700000000, 0.0003992900000000 ] - [ -0.0003965200000000, 0.0001539100000000, -0.0006473300000000 ] - [ -0.0000282000000000, 0.0000553000000000, 0.0003136400000000 ] - [ 0.0002395500000000, -0.0006559800000000, -0.0004159300000000 ] - [ 0.0015713200000000, -0.0003652800000000, 0.0003121100000000 ] - [ -0.0002587200000000, -0.0002763600000000, -0.0002571200000000 ] - [ 0.0010191700000000, -0.0007366200000000, -0.0002657800000000 ] - [ -0.0002605900000000, -0.0002092000000000, -0.0001508400000000 ] - [ -0.0016329300000000, -0.0001929100000000, 0.0020646100000000 ] - [ -0.0016854900000000, -0.0010005200000000, -0.0012059700000000 ] - [ -0.0001278900000000, -0.0003200100000000, 0.0002319700000000 ] - [ -0.0003756100000000, -0.0003626900000000, 0.0000901900000000 ] - [ 0.0012717900000000, -0.0001673900000000, 0.0008662800000000 ] - [ -0.0008444600000000, -0.0006140500000000, 0.0001004600000000 ] - [ -0.0000209800000000, -0.0003148400000000, 0.0001477000000000 ] - [ -0.0004377200000000, -0.0004834400000000, 0.0000986800000000 ] - [ -0.0004396800000000, -0.0006420600000000, -0.0001481800000000 ] - [ 0.0009757400000000, 0.0013136000000000, -0.0008119700000000 ] - [ -0.0006557700000000, -0.0002321900000000, -0.0000438500000000 ] - [ 0.0014322600000000, -0.0008365300000000, -0.0003609600000000 ] - [ -0.0002697500000000, -0.0008036000000000, -0.0008069300000000 ] - [ -0.0000940400000000, -0.0000561200000000, 0.0001006500000000 ] - [ 0.0001032700000000, 0.0000804500000000, -0.0006178900000000 ] - [ -0.0004064600000000, -0.0004971600000000, 0.0003015400000000 ] - [ -0.0005150700000000, -0.0001797600000000, -0.0002050100000000 ] - [ 0.0000222900000000, 0.0009704300000000, 0.0000926600000000 ] - [ -0.0014749000000000, 0.0017246600000000, -0.0007417500000000 ] - [ -0.0008593000000000, -0.0028509400000000, 0.0008567600000000 ] - [ -0.0001239900000000, 0.0002374900000000, -0.0002793400000000 ] - [ 0.0000880800000000, 0.0002400700000000, -0.0001631000000000 ] - [ -0.0000427000000000, 0.0001786900000000, -0.0003584000000000 ] - [ 0.0000872100000000, 0.0002446600000000, 0.0005769100000000 ]- atom: 1 displacement: [ -0.0099999935739055, 0.0000000000000000, 0.0000113367477043 ] forces: - [ 0.0714003700000000, -0.0181990300000000, 0.0093307000000000 ] - [ -0.0002941700000000, 0.0004750100000000, -0.0005294800000000 ] - [ 0.0004694100000000, 0.0005377900000000, -0.0004134200000000 ] - [ 0.0001564800000000, 0.0003676800000000, -0.0004647500000000 ] - [ 0.0002617700000000, 0.0003854600000000, -0.0001631400000000 ] - [ 0.0001982500000000, 0.0003326100000000, -0.0007407700000000 ] - [ 0.0002811600000000, 0.0004019900000000, -0.0004112200000000 ] - [ 0.0002603900000000, 0.0003859000000000, -0.0005177300000000 ] - [ -0.0008868900000000, -0.0006722100000000, 0.0004230300000000 ] - [ -0.0006638000000000, 0.0008037500000000, 0.0005563200000000 ] - [ -0.0008892700000000, 0.0010906700000000, 0.0003192800000000 ] - [ -0.0006667900000000, 0.0001014300000000, 0.0003544300000000 ] - [ -0.0002904200000000, 0.0003499900000000, 0.0005001900000000 ] - [ -0.0002337200000000, 0.0004706500000000, 0.0003515400000000 ] - [ -0.0002901500000000, 0.0003484100000000, 0.0004926500000000 ] - [ -0.0002333900000000, 0.0004303800000000, 0.0004061700000000 ] - [ 0.0002942700000000, -0.0007873200000000, 0.0009149100000000 ] - [ -0.0000796600000000, -0.0002436400000000, -0.0006844300000000 ] - [ 0.0003650000000000, -0.0002630700000000, -0.0003780000000000 ] - [ 0.0002121200000000, -0.0004034100000000, -0.0004948300000000 ] - [ 0.0002985900000000, 0.0001331300000000, 0.0010657400000000 ] - [ -0.0000805400000000, -0.0005305900000000, -0.0006424400000000 ] - [ 0.0003651200000000, -0.0004375500000000, -0.0004157500000000 ] - [ 0.0002108200000000, -0.0003266000000000, -0.0004981600000000 ] - [ -0.0003156300000000, -0.0004747100000000, 0.0004977100000000 ] - [ -0.0003797300000000, -0.0001638400000000, 0.0003410300000000 ] - [ -0.0005955500000000, -0.0000506200000000, 0.0006347300000000 ] - [ -0.0003704800000000, -0.0009843200000000, -0.0000924000000000 ] - [ -0.0000403300000000, -0.0004555100000000, 0.0003957900000000 ] - [ -0.0003636500000000, -0.0003646000000000, 0.0004536400000000 ] - [ 0.0001226300000000, -0.0002955800000000, -0.0000007300000000 ] - [ -0.0004968200000000, -0.0004364400000000, 0.0005436200000000 ] - [ 0.0010539000000000, -0.0007614100000000, 0.0003106200000000 ] - [ -0.0005284100000000, -0.0004454000000000, 0.0000847900000000 ] - [ 0.0021150200000000, 0.0011472800000000, 0.0044504800000000 ] - [ -0.0010083800000000, -0.0010488600000000, -0.0003156300000000 ] - [ 0.0001695600000000, -0.0003936400000000, 0.0006544100000000 ] - [ -0.0003906100000000, -0.0008421000000000, -0.0002171300000000 ] - [ 0.0002961300000000, -0.0016251100000000, 0.0023436500000000 ] - [ -0.0006827000000000, -0.0000573000000000, -0.0008367000000000 ] - [ 0.0071977900000000, 0.0077306000000000, 0.0019009500000000 ] - [ -0.0011912900000000, 0.0003055000000000, -0.0000971200000000 ] - [ 0.0049068000000000, -0.0025104300000000, -0.0001497800000000 ] - [ -0.0012944800000000, 0.0007529500000000, 0.0003540000000000 ] - [ 0.0001987600000000, 0.0005817700000000, 0.0006183400000000 ] - [ -0.0002420300000000, 0.0006756200000000, -0.0006886000000000 ] - [ -0.0000918200000000, 0.0006810200000000, 0.0007572500000000 ] - [ 0.0001284600000000, 0.0006219400000000, -0.0003665700000000 ] - [ -0.0011524900000000, -0.0012838000000000, 0.0006851800000000 ] - [ -0.0003901900000000, 0.0011507700000000, -0.0067568000000000 ] - [ -0.0003946500000000, -0.0004735900000000, -0.0000000900000000 ] - [ 0.0000683500000000, -0.0006577900000000, -0.0002510600000000 ] - [ 0.0011362600000000, -0.0015426200000000, -0.0053353600000000 ] - [ -0.0011585100000000, -0.0002616900000000, 0.0005143800000000 ] - [ 0.0003099800000000, -0.0004086200000000, -0.0004983900000000 ] - [ -0.0005012000000000, -0.0007686000000000, 0.0000357700000000 ] - [ -0.0217029200000000, 0.0026988300000000, -0.0014687000000000 ] - [ -0.0094132100000000, -0.0007094000000000, 0.0006955400000000 ] - [ -0.0001299500000000, 0.0006866000000000, -0.0000004000000000 ] - [ -0.0002717300000000, 0.0008131500000000, -0.0002044100000000 ] - [ 0.0000624500000000, 0.0008391400000000, 0.0000581100000000 ] - [ 0.0000676000000000, 0.0002282500000000, -0.0001887700000000 ] - [ -0.0000310500000000, 0.0006664900000000, -0.0001490800000000 ] - [ -0.0000881100000000, 0.0007005500000000, -0.0002192700000000 ] - [ -0.0023625900000000, 0.0006034600000000, 0.0000490600000000 ] - [ 0.0007020000000000, -0.0004625900000000, 0.0001114800000000 ] - [ -0.0001372200000000, -0.0002493700000000, 0.0001802400000000 ] - [ 0.0002258300000000, -0.0003130600000000, 0.0001700200000000 ] - [ 0.0011724100000000, -0.0001152500000000, -0.0015468800000000 ] - [ 0.0010215100000000, -0.0003934700000000, 0.0018177500000000 ] - [ 0.0001130600000000, -0.0002098600000000, -0.0000013100000000 ] - [ 0.0000429500000000, -0.0002179400000000, 0.0002714600000000 ] - [ -0.0279166100000000, 0.0104445500000000, -0.0053705700000000 ] - [ 0.0021187300000000, 0.0013268400000000, -0.0003050900000000 ] - [ -0.0002751600000000, -0.0001138500000000, 0.0000084500000000 ] - [ 0.0002275800000000, 0.0002206400000000, 0.0001335300000000 ] - [ 0.0000972100000000, 0.0002193200000000, -0.0001798900000000 ] - [ 0.0000319200000000, 0.0000896900000000, 0.0011721600000000 ] - [ 0.0000587100000000, 0.0001853600000000, 0.0000523500000000 ] - [ 0.0000074800000000, 0.0001743100000000, 0.0003084200000000 ] - [ -0.0010794100000000, 0.0006156400000000, -0.0001487400000000 ] - [ 0.0006607200000000, 0.0004243800000000, -0.0001447500000000 ] - [ -0.0116694200000000, 0.0037013900000000, -0.0000852600000000 ] - [ 0.0017402300000000, 0.0012594000000000, 0.0001060600000000 ] - [ 0.0002374400000000, 0.0004194500000000, -0.0003028700000000 ] - [ 0.0003291800000000, 0.0003824900000000, 0.0000908400000000 ] - [ 0.0003135600000000, 0.0004276600000000, -0.0006836700000000 ] - [ 0.0002392800000000, 0.0004993600000000, 0.0002769700000000 ] - [ -0.0130797000000000, -0.0024195400000000, -0.0005236000000000 ] - [ 0.0012521800000000, -0.0003991400000000, -0.0001558700000000 ] - [ -0.0005605200000000, -0.0002444100000000, 0.0003882900000000 ] - [ 0.0002096100000000, 0.0004808800000000, 0.0001013400000000 ] - [ -0.0001659400000000, 0.0004211100000000, -0.0002471100000000 ] - [ -0.0003730700000000, 0.0004581500000000, 0.0014016100000000 ] - [ -0.0001834100000000, 0.0004046000000000, 0.0000241800000000 ] - [ -0.0002670600000000, 0.0003891900000000, 0.0002590600000000 ] - [ 0.0002228100000000, 0.0001009700000000, -0.0006666900000000 ] - [ 0.0008908300000000, -0.0010060400000000, 0.0003767000000000 ] - [ 0.0005318600000000, -0.0009066100000000, -0.0005853700000000 ] - [ 0.0002574600000000, -0.0001938400000000, 0.0001494300000000 ] - [ -0.0010774900000000, -0.0004843700000000, -0.0005804800000000 ] - [ 0.0007593700000000, -0.0005762700000000, -0.0000118800000000 ] - [ -0.0005254400000000, -0.0001133400000000, -0.0000004800000000 ] - [ 0.0007571800000000, -0.0006424500000000, -0.0001186900000000 ] - [ 0.0011301200000000, -0.0006524000000000, -0.0017798300000000 ] - [ 0.0011920300000000, 0.0001436500000000, 0.0014800900000000 ] - [ -0.0003663600000000, -0.0005344100000000, 0.0000359700000000 ] - [ -0.0001232400000000, -0.0004873500000000, 0.0001783500000000 ] - [ -0.0017800000000000, -0.0006883300000000, -0.0005839200000000 ] - [ 0.0003478200000000, -0.0002375500000000, 0.0001639000000000 ] - [ -0.0004761000000000, -0.0005378500000000, 0.0001210700000000 ] - [ -0.0000588500000000, -0.0003670900000000, 0.0001683600000000 ] - [ 0.0003509500000000, 0.0002213800000000, -0.0001653200000000 ] - [ -0.0010586500000000, -0.0017329100000000, 0.0004979600000000 ] - [ 0.0005701100000000, -0.0001835200000000, -0.0002687300000000 ] - [ -0.0015253100000000, 0.0004190500000000, 0.0000478500000000 ] - [ 0.0001862000000000, 0.0003888800000000, 0.0004966700000000 ] - [ 0.0000070200000000, -0.0003634600000000, -0.0004151200000000 ] - [ -0.0001876700000000, -0.0004971300000000, 0.0003040000000000 ] - [ 0.0003216800000000, 0.0000801100000000, -0.0006187300000000 ] - [ 0.0004358000000000, 0.0005986600000000, -0.0001100100000000 ] - [ -0.0001091100000000, -0.0005479400000000, -0.0004029700000000 ] - [ 0.0013847800000000, -0.0012914700000000, 0.0004224800000000 ] - [ 0.0007890200000000, 0.0032983800000000, -0.0011819800000000 ] - [ 0.0000361900000000, 0.0001800900000000, -0.0000337700000000 ] - [ -0.0001724100000000, 0.0001777600000000, -0.0001516700000000 ] - [ -0.0000414000000000, 0.0002396500000000, 0.0000469100000000 ] - [ -0.0001733800000000, 0.0001704800000000, -0.0008955900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0180152500000000, -0.0641452100000000, -0.0065015700000000 ] - [ 0.0001871100000000, 0.0002994200000000, -0.0004843800000000 ] - [ 0.0001251300000000, 0.0009985900000000, -0.0004362400000000 ] - [ 0.0002941900000000, 0.0004937300000000, -0.0004572300000000 ] - [ 0.0002784600000000, 0.0002431600000000, -0.0004112900000000 ] - [ 0.0003294700000000, 0.0002045400000000, -0.0004707600000000 ] - [ 0.0002612300000000, 0.0005182800000000, -0.0004415100000000 ] - [ 0.0002759500000000, 0.0005346900000000, -0.0004202800000000 ] - [ 0.0004349800000000, 0.0016653700000000, 0.0005111200000000 ] - [ -0.0005593200000000, 0.0004512300000000, 0.0004675300000000 ] - [ -0.0013322200000000, 0.0016609100000000, 0.0001387900000000 ] - [ 0.0001405700000000, 0.0004533900000000, 0.0005667100000000 ] - [ -0.0003125100000000, 0.0003844000000000, 0.0005641100000000 ] - [ -0.0002327700000000, 0.0004126300000000, 0.0003518900000000 ] - [ -0.0003113000000000, 0.0003851300000000, 0.0003795700000000 ] - [ -0.0001901600000000, 0.0004130000000000, 0.0006428200000000 ] - [ 0.0007918300000000, -0.0008432100000000, -0.0014275300000000 ] - [ 0.0001315600000000, -0.0004348500000000, -0.0004633200000000 ] - [ 0.0002263000000000, -0.0000367800000000, -0.0003593100000000 ] - [ 0.0003360700000000, -0.0003162500000000, -0.0004576100000000 ] - [ -0.0001243400000000, -0.0008446300000000, 0.0004025700000000 ] - [ 0.0004169500000000, -0.0004353900000000, -0.0004364400000000 ] - [ 0.0003983000000000, -0.0000373100000000, -0.0005856800000000 ] - [ 0.0002581100000000, -0.0003168500000000, -0.0004535000000000 ] - [ -0.0001874100000000, -0.0002673500000000, 0.0004344100000000 ] - [ -0.0005019100000000, -0.0000516300000000, 0.0003688900000000 ] - [ -0.0006133300000000, -0.0004658500000000, 0.0005935600000000 ] - [ 0.0003183800000000, -0.0007548700000000, 0.0007710500000000 ] - [ -0.0002063100000000, 0.0000106600000000, 0.0006625500000000 ] - [ -0.0002977800000000, -0.0003048900000000, 0.0004628000000000 ] - [ -0.0003655800000000, -0.0003643600000000, -0.0006258500000000 ] - [ -0.0002275400000000, -0.0004850300000000, 0.0005168700000000 ] - [ 0.0005688000000000, 0.0006591300000000, -0.0008831600000000 ] - [ -0.0000508400000000, -0.0001953800000000, 0.0001532300000000 ] - [ -0.0020081500000000, 0.0001078300000000, 0.0084342800000000 ] - [ -0.0000585200000000, -0.0010960300000000, 0.0000764800000000 ] - [ -0.0004626200000000, 0.0003612000000000, 0.0006809400000000 ] - [ 0.0004671900000000, -0.0000517600000000, 0.0002868700000000 ] - [ 0.0009609300000000, -0.0014593900000000, -0.0013143000000000 ] - [ -0.0001652800000000, -0.0012766400000000, -0.0001598600000000 ] - [ -0.0066749300000000, 0.0191993100000000, 0.0019352600000000 ] - [ 0.0003000900000000, 0.0005913500000000, -0.0000262100000000 ] - [ 0.0045890400000000, 0.0131744200000000, -0.0010985200000000 ] - [ -0.0002552900000000, 0.0007336600000000, 0.0001753300000000 ] - [ 0.0000646600000000, 0.0005258000000000, 0.0000207300000000 ] - [ 0.0000615200000000, 0.0008665800000000, 0.0003103800000000 ] - [ -0.0001322800000000, 0.0008415300000000, 0.0005109300000000 ] - [ 0.0001561600000000, 0.0005309900000000, 0.0000835100000000 ] - [ -0.0000138600000000, -0.0011916900000000, -0.0001967000000000 ] - [ -0.0012999700000000, -0.0012993800000000, -0.0038312400000000 ] - [ -0.0004320000000000, -0.0001583400000000, -0.0001829000000000 ] - [ 0.0005380200000000, 0.0007146900000000, 0.0006377000000000 ] - [ 0.0008024300000000, -0.0021838400000000, 0.0049562000000000 ] - [ -0.0001784200000000, -0.0008670500000000, 0.0000726300000000 ] - [ -0.0005111400000000, 0.0003594200000000, -0.0008036300000000 ] - [ 0.0000424200000000, -0.0002388600000000, -0.0001393100000000 ] - [ -0.0022928000000000, -0.0082734100000000, -0.0012448500000000 ] - [ -0.0006676200000000, -0.0029267200000000, 0.0007181500000000 ] - [ -0.0001324600000000, 0.0020600200000000, -0.0000875900000000 ] - [ 0.0002878700000000, 0.0019529000000000, -0.0005055300000000 ] - [ -0.0004517800000000, 0.0000858000000000, -0.0002469700000000 ] - [ 0.0002318700000000, -0.0000986000000000, -0.0000498700000000 ] - [ -0.0000452100000000, 0.0011145300000000, -0.0001159200000000 ] - [ -0.0000566300000000, 0.0011561800000000, -0.0000518500000000 ] - [ -0.0007365700000000, 0.0023168500000000, 0.0004697100000000 ] - [ 0.0001572600000000, -0.0000204500000000, 0.0001979800000000 ] - [ 0.0003462300000000, -0.0010289000000000, 0.0000782300000000 ] - [ 0.0001527700000000, -0.0004685000000000, 0.0001317100000000 ] - [ 0.0000893600000000, 0.0006795400000000, -0.0003715700000000 ] - [ -0.0008784600000000, 0.0012388900000000, -0.0000980200000000 ] - [ 0.0000946000000000, -0.0008924400000000, 0.0002859000000000 ] - [ 0.0003526500000000, -0.0007091100000000, 0.0001616900000000 ] - [ -0.0077880300000000, 0.0127965200000000, -0.0015721300000000 ] - [ 0.0004508300000000, 0.0006733500000000, 0.0000977200000000 ] - [ -0.0009311300000000, -0.0019691600000000, -0.0003551000000000 ] - [ -0.0000323100000000, -0.0000251600000000, 0.0002446000000000 ] - [ 0.0000986800000000, 0.0004429900000000, 0.0000648100000000 ] - [ 0.0001511800000000, 0.0005938400000000, -0.0007625000000000 ] - [ -0.0000466500000000, -0.0000758300000000, 0.0001041100000000 ] - [ -0.0000224600000000, -0.0000260100000000, 0.0003279700000000 ] - [ -0.0004464400000000, -0.0014384900000000, 0.0002225300000000 ] - [ 0.0002682700000000, 0.0001360800000000, -0.0000958300000000 ] - [ -0.0046598900000000, 0.0175434000000000, 0.0001536700000000 ] - [ 0.0005530000000000, 0.0011037600000000, -0.0000656300000000 ] - [ 0.0002411900000000, 0.0002330700000000, -0.0003285300000000 ] - [ 0.0001126300000000, 0.0001366300000000, -0.0001800400000000 ] - [ 0.0003602600000000, 0.0006419800000000, 0.0000714800000000 ] - [ 0.0001951800000000, 0.0007099700000000, -0.0001496900000000 ] - [ 0.0022986300000000, 0.0148579800000000, 0.0016044400000000 ] - [ -0.0000384900000000, 0.0004296600000000, 0.0000704000000000 ] - [ 0.0006063100000000, -0.0014391000000000, 0.0004926800000000 ] - [ -0.0002800000000000, 0.0001909500000000, 0.0001214400000000 ] - [ -0.0002749500000000, 0.0006359600000000, 0.0000795800000000 ] - [ -0.0005053100000000, 0.0006231500000000, 0.0007562700000000 ] - [ -0.0000873700000000, 0.0001799100000000, 0.0001168600000000 ] - [ -0.0002115100000000, 0.0002262200000000, -0.0001799300000000 ] - [ -0.0001387700000000, -0.0004112700000000, 0.0003357700000000 ] - [ 0.0007121400000000, -0.0006858900000000, -0.0000446600000000 ] - [ 0.0010296600000000, -0.0011046300000000, -0.0006788000000000 ] - [ -0.0002067100000000, -0.0003231600000000, -0.0002422200000000 ] - [ 0.0009601300000000, -0.0013775400000000, -0.0018193500000000 ] - [ 0.0001816600000000, -0.0004158900000000, -0.0001620200000000 ] - [ -0.0000450500000000, -0.0010535800000000, 0.0012276900000000 ] - [ 0.0001989300000000, -0.0004528800000000, -0.0000737000000000 ] - [ 0.0006057000000000, 0.0011021100000000, -0.0001628500000000 ] - [ 0.0003333300000000, 0.0005503000000000, 0.0005565300000000 ] - [ -0.0004639700000000, -0.0009400800000000, 0.0001903200000000 ] - [ -0.0006414400000000, -0.0009899700000000, 0.0001961500000000 ] - [ 0.0000839400000000, 0.0013074200000000, 0.0008015300000000 ] - [ -0.0002385800000000, -0.0001707900000000, 0.0000921000000000 ] - [ -0.0004082500000000, -0.0011484600000000, 0.0001300600000000 ] - [ -0.0003830200000000, -0.0006711000000000, 0.0000995100000000 ] - [ -0.0001079300000000, -0.0001069800000000, -0.0000577500000000 ] - [ 0.0002007800000000, -0.0012590400000000, 0.0011611400000000 ] - [ 0.0002402300000000, -0.0001924500000000, -0.0001796000000000 ] - [ -0.0011028400000000, -0.0019744700000000, -0.0021703900000000 ] - [ -0.0005308800000000, -0.0007701100000000, -0.0006069800000000 ] - [ 0.0001166100000000, -0.0001454100000000, -0.0002346500000000 ] - [ 0.0003673500000000, -0.0002642500000000, 0.0002437100000000 ] - [ -0.0002572300000000, -0.0003159800000000, -0.0001458400000000 ] - [ -0.0005536300000000, -0.0005514700000000, -0.0001355500000000 ] - [ 0.0015293300000000, -0.0011805200000000, -0.0005674500000000 ] - [ 0.0013069600000000, 0.0009524800000000, 0.0001378300000000 ] - [ -0.0031125500000000, 0.0007923100000000, 0.0005812600000000 ] - [ 0.0000920600000000, -0.0000524700000000, -0.0002349800000000 ] - [ -0.0000518200000000, -0.0000104900000000, 0.0001091700000000 ] - [ -0.0000582800000000, 0.0004145600000000, -0.0000892600000000 ] - [ -0.0001859300000000, 0.0004092200000000, -0.0014684600000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0181744600000000, 0.0650314500000000, 0.0055325100000000 ] - [ 0.0003693000000000, 0.0004714900000000, -0.0004286300000000 ] - [ 0.0004314700000000, -0.0002268500000000, -0.0004756400000000 ] - [ 0.0002622300000000, 0.0002762300000000, -0.0004540300000000 ] - [ 0.0002775700000000, 0.0005296700000000, -0.0005004300000000 ] - [ 0.0002250100000000, 0.0005672200000000, -0.0004421100000000 ] - [ 0.0002933900000000, 0.0002535600000000, -0.0004702700000000 ] - [ 0.0002782300000000, 0.0002350200000000, -0.0004929900000000 ] - [ -0.0009828300000000, -0.0008920200000000, 0.0004068900000000 ] - [ 0.0000042200000000, 0.0003144000000000, 0.0004439400000000 ] - [ 0.0007833500000000, -0.0008960300000000, 0.0007666900000000 ] - [ -0.0006984400000000, 0.0003163600000000, 0.0003461800000000 ] - [ -0.0002438200000000, 0.0003838000000000, 0.0003480000000000 ] - [ -0.0003236100000000, 0.0003564400000000, 0.0005589600000000 ] - [ -0.0002458200000000, 0.0003845100000000, 0.0005308500000000 ] - [ -0.0003642400000000, 0.0003575200000000, 0.0002687700000000 ] - [ -0.0002377900000000, 0.0000709700000000, 0.0005180700000000 ] - [ 0.0004258900000000, -0.0003316700000000, -0.0004467800000000 ] - [ 0.0003317400000000, -0.0007303100000000, -0.0005529400000000 ] - [ 0.0002219300000000, -0.0004494600000000, -0.0004531500000000 ] - [ 0.0006816400000000, 0.0000711200000000, -0.0013207800000000 ] - [ 0.0001389400000000, -0.0003324400000000, -0.0004756600000000 ] - [ 0.0001569800000000, -0.0007316100000000, -0.0003254200000000 ] - [ 0.0002976700000000, -0.0004505400000000, -0.0004583900000000 ] - [ -0.0003682000000000, -0.0005023200000000, 0.0004783800000000 ] - [ -0.0000579900000000, -0.0007198400000000, 0.0005407100000000 ] - [ 0.0000563200000000, -0.0003028200000000, 0.0003207400000000 ] - [ -0.0008783000000000, -0.0000109100000000, 0.0001385500000000 ] - [ -0.0003482900000000, -0.0007799600000000, 0.0002499500000000 ] - [ -0.0002584900000000, -0.0004644400000000, 0.0004499500000000 ] - [ -0.0001891500000000, -0.0004015200000000, 0.0015442400000000 ] - [ -0.0003289700000000, -0.0002842900000000, 0.0003950200000000 ] - [ -0.0004207100000000, -0.0019168000000000, 0.0011525300000000 ] - [ 0.0001939200000000, -0.0010674300000000, 0.0001205800000000 ] - [ 0.0021734800000000, -0.0013487000000000, -0.0081808400000000 ] - [ 0.0002014100000000, -0.0001581700000000, 0.0001977300000000 ] - [ 0.0006055900000000, -0.0016201200000000, -0.0004037100000000 ] - [ -0.0003257100000000, -0.0012085000000000, -0.0000139400000000 ] - [ -0.0008187000000000, 0.0002146200000000, 0.0015959400000000 ] - [ 0.0003105100000000, 0.0000217700000000, 0.0004316400000000 ] - [ 0.0066906900000000, -0.0176393700000000, -0.0016195600000000 ] - [ -0.0001576300000000, 0.0006658600000000, 0.0003010600000000 ] - [ -0.0044804500000000, -0.0120819400000000, 0.0013848800000000 ] - [ 0.0003948800000000, 0.0005282400000000, 0.0000993200000000 ] - [ 0.0000788600000000, 0.0007308400000000, 0.0002534700000000 ] - [ 0.0000831600000000, 0.0003905000000000, -0.0000363700000000 ] - [ 0.0002742600000000, 0.0004178800000000, -0.0002358300000000 ] - [ -0.0000136000000000, 0.0007302900000000, 0.0001899500000000 ] - [ -0.0001300800000000, -0.0000685000000000, -0.0000774500000000 ] - [ 0.0011587700000000, 0.0000223400000000, 0.0035714100000000 ] - [ 0.0002863800000000, -0.0010979700000000, -0.0000901000000000 ] - [ -0.0006861300000000, -0.0019762900000000, -0.0009185700000000 ] - [ -0.0009477700000000, 0.0009104300000000, -0.0052496900000000 ] - [ 0.0000360100000000, -0.0003933400000000, -0.0003482500000000 ] - [ 0.0003724200000000, -0.0016201900000000, 0.0005314800000000 ] - [ -0.0001890200000000, -0.0010175300000000, -0.0001317300000000 ] - [ 0.0020664800000000, 0.0095432800000000, 0.0009636700000000 ] - [ 0.0005470400000000, 0.0042087200000000, -0.0009963100000000 ] - [ -0.0000059900000000, -0.0008017500000000, -0.0001858700000000 ] - [ -0.0004377500000000, -0.0006958800000000, 0.0002324500000000 ] - [ 0.0003075900000000, 0.0011753200000000, -0.0000302300000000 ] - [ -0.0003754100000000, 0.0013604900000000, -0.0002190000000000 ] - [ -0.0000982600000000, 0.0001434100000000, -0.0001582900000000 ] - [ -0.0000852200000000, 0.0001009800000000, -0.0002254500000000 ] - [ 0.0008233900000000, -0.0027336000000000, -0.0001748400000000 ] - [ -0.0000707400000000, -0.0003967800000000, 0.0001172500000000 ] - [ -0.0002642700000000, 0.0006122800000000, 0.0002373100000000 ] - [ -0.0000667300000000, 0.0000521100000000, 0.0001818000000000 ] - [ -0.0000074600000000, -0.0010998500000000, 0.0006888300000000 ] - [ 0.0009637600000000, -0.0016582700000000, 0.0004127300000000 ] - [ -0.0000084600000000, 0.0004753200000000, 0.0000258900000000 ] - [ -0.0002673200000000, 0.0002941300000000, 0.0001520700000000 ] - [ 0.0075588300000000, -0.0122798000000000, 0.0018084200000000 ] - [ -0.0003623200000000, -0.0002532500000000, 0.0002158900000000 ] - [ 0.0010251400000000, 0.0024017100000000, 0.0006741900000000 ] - [ 0.0001174200000000, 0.0004429900000000, 0.0000694000000000 ] - [ -0.0000120800000000, -0.0000229300000000, 0.0002484600000000 ] - [ -0.0000642600000000, -0.0001751600000000, 0.0010776300000000 ] - [ 0.0001323500000000, 0.0004939300000000, 0.0002096900000000 ] - [ 0.0001089400000000, 0.0004442800000000, -0.0000141800000000 ] - [ 0.0009374100000000, 0.0022845500000000, -0.0004898000000000 ] - [ 0.0002321000000000, 0.0007189800000000, -0.0001720800000000 ] - [ 0.0058484300000000, -0.0177349300000000, -0.0005727900000000 ] - [ -0.0000565100000000, -0.0002528600000000, -0.0002021800000000 ] - [ 0.0002575300000000, 0.0006190300000000, 0.0000594600000000 ] - [ 0.0003864800000000, 0.0007179100000000, -0.0000866100000000 ] - [ 0.0001359100000000, 0.0002091900000000, -0.0003407700000000 ] - [ 0.0003015500000000, 0.0001404400000000, -0.0001175500000000 ] - [ -0.0023001400000000, -0.0134341600000000, -0.0010759900000000 ] - [ -0.0004619600000000, 0.0004218200000000, 0.0001988000000000 ] - [ -0.0011137000000000, 0.0022907700000000, -0.0002219900000000 ] - [ -0.0002150700000000, 0.0006595000000000, 0.0001462400000000 ] - [ -0.0002227600000000, 0.0002186600000000, 0.0001880500000000 ] - [ 0.0000066400000000, 0.0002306000000000, -0.0004920500000000 ] - [ -0.0004111100000000, 0.0006707400000000, 0.0001503600000000 ] - [ -0.0002858900000000, 0.0006266500000000, 0.0004507500000000 ] - [ 0.0006359100000000, -0.0004354900000000, -0.0006025600000000 ] - [ -0.0002174300000000, -0.0001618800000000, -0.0002249300000000 ] - [ -0.0005311700000000, 0.0002546400000000, 0.0004070900000000 ] - [ 0.0007081700000000, -0.0005286100000000, -0.0000245500000000 ] - [ -0.0004629600000000, 0.0005280900000000, 0.0015416100000000 ] - [ 0.0003168000000000, -0.0004330600000000, -0.0001057400000000 ] - [ 0.0005445600000000, 0.0002067500000000, -0.0015054200000000 ] - [ 0.0002996600000000, -0.0003998200000000, -0.0001940400000000 ] - [ -0.0010996200000000, -0.0019562000000000, 0.0004291600000000 ] - [ -0.0008327800000000, -0.0014056500000000, -0.0002903200000000 ] - [ -0.0000334700000000, 0.0000859300000000, 0.0000783200000000 ] - [ 0.0001477500000000, 0.0001430000000000, 0.0000736700000000 ] - [ -0.0005849600000000, -0.0021665600000000, -0.0005201900000000 ] - [ -0.0002582100000000, -0.0006809800000000, 0.0001745400000000 ] - [ -0.0000896000000000, 0.0002979500000000, 0.0001369800000000 ] - [ -0.0001140200000000, -0.0001780100000000, 0.0001687400000000 ] - [ 0.0000207000000000, -0.0003072900000000, -0.0002572800000000 ] - [ -0.0002784200000000, 0.0008427500000000, -0.0014645700000000 ] - [ -0.0003264600000000, -0.0002254300000000, -0.0001346400000000 ] - [ 0.0010175200000000, 0.0015681400000000, 0.0018756700000000 ] - [ 0.0004456200000000, 0.0003579400000000, 0.0002965100000000 ] - [ -0.0002012900000000, -0.0002691200000000, -0.0000798900000000 ] - [ -0.0004561400000000, -0.0001533900000000, -0.0005588900000000 ] - [ 0.0001714100000000, -0.0001020500000000, -0.0001698100000000 ] - [ 0.0004690200000000, 0.0009746000000000, -0.0001795100000000 ] - [ -0.0016013700000000, 0.0015988000000000, 0.0002507200000000 ] - [ -0.0013904900000000, -0.0005349500000000, -0.0004482800000000 ] - [ 0.0030531900000000, -0.0003802800000000, -0.0009028000000000 ] - [ -0.0001801900000000, 0.0004719400000000, -0.0000788900000000 ] - [ -0.0000347300000000, 0.0004303300000000, -0.0004218800000000 ] - [ -0.0000256000000000, 0.0000027800000000, -0.0002242000000000 ] - [ 0.0000990300000000, 0.0000058700000000, 0.0011568700000000 ]- atom: 1 displacement: [ -0.0051023918475562, 0.0000000000000000, 0.0086003254260517 ] forces: - [ 0.0280308900000000, -0.0139122300000000, -0.0143824200000000 ] - [ 0.0000496200000000, 0.0004075800000000, -0.0004770800000000 ] - [ 0.0003400500000000, 0.0004796500000000, -0.0005113400000000 ] - [ 0.0002243400000000, 0.0003751300000000, -0.0004901000000000 ] - [ 0.0000177900000000, 0.0004241500000000, -0.0001270000000000 ] - [ 0.0004827200000000, 0.0003460100000000, -0.0004177900000000 ] - [ 0.0002408700000000, 0.0004065400000000, -0.0003913000000000 ] - [ 0.0003218400000000, 0.0004168300000000, -0.0004208400000000 ] - [ -0.0004755300000000, 0.0001114000000000, 0.0004118400000000 ] - [ -0.0003866700000000, 0.0005028500000000, 0.0004244000000000 ] - [ -0.0005605600000000, 0.0007030700000000, 0.0003598300000000 ] - [ -0.0005634200000000, 0.0002301500000000, 0.0003206200000000 ] - [ -0.0003169600000000, 0.0004334200000000, 0.0005950000000000 ] - [ -0.0002122300000000, 0.0002684100000000, 0.0005432900000000 ] - [ -0.0003226100000000, 0.0002725700000000, 0.0005911300000000 ] - [ -0.0001657700000000, 0.0004964900000000, 0.0005720300000000 ] - [ -0.0010078600000000, -0.0013235800000000, 0.0010823600000000 ] - [ 0.0002569800000000, -0.0003297700000000, -0.0004836200000000 ] - [ 0.0002879000000000, -0.0002111100000000, -0.0004333300000000 ] - [ 0.0002823100000000, -0.0003960100000000, -0.0004606300000000 ] - [ -0.0009001300000000, 0.0007244000000000, 0.0011796200000000 ] - [ 0.0002912800000000, -0.0004518700000000, -0.0004636800000000 ] - [ 0.0002556300000000, -0.0004946300000000, -0.0004538700000000 ] - [ 0.0002773700000000, -0.0003530000000000, -0.0004635600000000 ] - [ -0.0003329100000000, -0.0004497400000000, 0.0004321400000000 ] - [ -0.0002324700000000, -0.0003470300000000, 0.0004191500000000 ] - [ -0.0005933200000000, -0.0000986400000000, 0.0005368700000000 ] - [ 0.0001443600000000, -0.0004180100000000, 0.0003035000000000 ] - [ -0.0001053500000000, -0.0002433800000000, 0.0004814500000000 ] - [ -0.0003195700000000, -0.0003692000000000, 0.0004793300000000 ] - [ 0.0003216700000000, -0.0012776500000000, 0.0007608700000000 ] - [ -0.0004649900000000, -0.0003593500000000, 0.0005565500000000 ] - [ 0.0001683100000000, -0.0010745600000000, 0.0000037000000000 ] - [ -0.0000426100000000, -0.0006012300000000, 0.0001695000000000 ] - [ -0.0024785200000000, 0.0062527600000000, 0.0065034900000000 ] - [ -0.0001376800000000, -0.0008139900000000, 0.0001456800000000 ] - [ -0.0004127300000000, -0.0001228600000000, 0.0003973600000000 ] - [ 0.0002375300000000, -0.0005427100000000, 0.0000661200000000 ] - [ -0.0017920400000000, -0.0024356500000000, 0.0018327100000000 ] - [ 0.0002438500000000, -0.0006290800000000, -0.0000885500000000 ] - [ 0.0018441700000000, 0.0056948700000000, -0.0029373300000000 ] - [ -0.0002902100000000, 0.0004882300000000, -0.0001379100000000 ] - [ 0.0025838000000000, -0.0020381200000000, -0.0025879800000000 ] - [ -0.0005847700000000, 0.0007349000000000, 0.0000917300000000 ] - [ -0.0003050900000000, 0.0004121000000000, 0.0007329700000000 ] - [ 0.0004118900000000, 0.0007017200000000, 0.0004372700000000 ] - [ -0.0005362400000000, 0.0006865200000000, 0.0010360300000000 ] - [ 0.0005178400000000, 0.0005859200000000, 0.0002630700000000 ] - [ -0.0012617000000000, -0.0012652000000000, 0.0003211300000000 ] - [ 0.0042025200000000, -0.0024768800000000, -0.0005761300000000 ] - [ -0.0004745100000000, -0.0004130000000000, -0.0000578000000000 ] - [ 0.0003967700000000, -0.0001489100000000, -0.0001589500000000 ] - [ 0.0041645200000000, 0.0024367100000000, 0.0025452100000000 ] - [ -0.0010029000000000, -0.0004164700000000, 0.0004005400000000 ] - [ 0.0003446500000000, -0.0006845800000000, -0.0004105900000000 ] - [ -0.0004086500000000, -0.0007808500000000, 0.0000142600000000 ] - [ -0.0100740700000000, 0.0005319100000000, -0.0049276700000000 ] - [ -0.0047534900000000, 0.0006459000000000, -0.0013037600000000 ] - [ -0.0001097300000000, 0.0008579500000000, -0.0003212600000000 ] - [ -0.0001222300000000, 0.0006587300000000, -0.0004472700000000 ] - [ -0.0000053600000000, 0.0008311200000000, 0.0018183900000000 ] - [ 0.0002029900000000, 0.0006592200000000, 0.0019550700000000 ] - [ -0.0000942600000000, 0.0006881600000000, 0.0001265900000000 ] - [ -0.0000277200000000, 0.0006988200000000, 0.0001057800000000 ] - [ -0.0013730200000000, 0.0001281600000000, -0.0049340200000000 ] - [ 0.0003148200000000, -0.0004129400000000, -0.0005473000000000 ] - [ 0.0000030000000000, -0.0003076300000000, 0.0000685500000000 ] - [ 0.0001632800000000, -0.0002683700000000, 0.0000270800000000 ] - [ 0.0016362700000000, -0.0003437000000000, -0.0004428500000000 ] - [ -0.0004786100000000, 0.0000753800000000, 0.0009434900000000 ] - [ 0.0001865900000000, -0.0002753500000000, 0.0002057900000000 ] - [ -0.0000355200000000, -0.0002465300000000, 0.0003059900000000 ] - [ -0.0088987800000000, 0.0031267000000000, 0.0046682000000000 ] - [ 0.0009371900000000, 0.0007809000000000, 0.0001636900000000 ] - [ -0.0001313200000000, -0.0000141300000000, 0.0003709500000000 ] - [ 0.0001220500000000, 0.0001713400000000, 0.0002492500000000 ] - [ 0.0005290500000000, 0.0004321300000000, -0.0005114700000000 ] - [ -0.0004660400000000, -0.0001056200000000, -0.0000645800000000 ] - [ 0.0001049500000000, 0.0001963100000000, -0.0000414700000000 ] - [ -0.0000293600000000, 0.0001759800000000, 0.0000787700000000 ] - [ -0.0001182200000000, 0.0002168400000000, 0.0001442400000000 ] - [ 0.0004106900000000, 0.0004232700000000, -0.0000552900000000 ] - [ -0.0065039500000000, 0.0037991400000000, 0.0070513400000000 ] - [ 0.0008402400000000, 0.0006302200000000, 0.0000091900000000 ] - [ 0.0003720600000000, 0.0004209200000000, -0.0003777400000000 ] - [ 0.0000980200000000, 0.0003816900000000, -0.0002212000000000 ] - [ 0.0007913600000000, 0.0007174600000000, -0.0009368700000000 ] - [ -0.0001744500000000, 0.0002552100000000, -0.0002510300000000 ] - [ -0.0055280000000000, 0.0006106000000000, 0.0075256900000000 ] - [ 0.0003802800000000, 0.0000896400000000, 0.0001093300000000 ] - [ -0.0003826300000000, -0.0000775300000000, 0.0004347400000000 ] - [ 0.0000289300000000, 0.0004866100000000, 0.0001869600000000 ] - [ 0.0001777200000000, 0.0002186200000000, -0.0004001300000000 ] - [ -0.0009397700000000, 0.0007691800000000, 0.0002648100000000 ] - [ -0.0000718800000000, 0.0003906600000000, -0.0000683600000000 ] - [ -0.0003915400000000, 0.0003731300000000, 0.0000238100000000 ] - [ 0.0005864000000000, 0.0001028200000000, -0.0004269600000000 ] - [ 0.0000548100000000, -0.0003613900000000, -0.0001866100000000 ] - [ 0.0010174100000000, -0.0012037800000000, -0.0006278000000000 ] - [ -0.0000113400000000, -0.0003377300000000, -0.0001423900000000 ] - [ 0.0000361400000000, -0.0017718300000000, -0.0004996300000000 ] - [ 0.0004217800000000, -0.0004876200000000, -0.0000628100000000 ] - [ -0.0001388800000000, 0.0004416700000000, 0.0001460900000000 ] - [ 0.0004408700000000, -0.0005263400000000, -0.0000870200000000 ] - [ 0.0019916700000000, -0.0006168200000000, -0.0007435000000000 ] - [ -0.0003020600000000, -0.0003180000000000, 0.0009032100000000 ] - [ -0.0002221900000000, -0.0004770300000000, 0.0002253100000000 ] - [ -0.0003948600000000, -0.0005040000000000, 0.0002944800000000 ] - [ -0.0002362600000000, -0.0001744300000000, -0.0042932900000000 ] - [ -0.0000366600000000, -0.0003273900000000, -0.0005659100000000 ] - [ -0.0003303400000000, -0.0005762600000000, 0.0000099400000000 ] - [ -0.0002090200000000, -0.0004453500000000, 0.0000253800000000 ] - [ 0.0001904800000000, 0.0000697400000000, -0.0000263600000000 ] - [ -0.0005331000000000, -0.0001327300000000, 0.0005059600000000 ] - [ 0.0003459800000000, -0.0002456400000000, -0.0001538300000000 ] - [ -0.0011499200000000, -0.0014644700000000, -0.0000019700000000 ] - [ -0.0004479300000000, -0.0006676000000000, -0.0003245000000000 ] - [ 0.0001341900000000, -0.0002142100000000, -0.0004391500000000 ] - [ -0.0004508100000000, -0.0000988700000000, -0.0001017400000000 ] - [ 0.0006077000000000, 0.0001666300000000, -0.0007018400000000 ] - [ -0.0000207800000000, 0.0001653200000000, -0.0000588800000000 ] - [ 0.0001589900000000, -0.0001154100000000, -0.0000214300000000 ] - [ 0.0007326100000000, -0.0002441900000000, 0.0002283700000000 ] - [ 0.0010839500000000, 0.0021633400000000, 0.0001599100000000 ] - [ -0.0000700900000000, 0.0001580900000000, -0.0002923800000000 ] - [ -0.0000194300000000, 0.0003431700000000, -0.0003162600000000 ] - [ -0.0002666800000000, 0.0005280200000000, -0.0004093200000000 ] - [ 0.0001943300000000, -0.0003309200000000, -0.0010794000000000 ]- atom: 1 displacement: [ 0.0051023918475562, 0.0000000000000000, -0.0086003254260517 ] forces: - [ -0.0276158700000000, 0.0148923100000000, 0.0135391900000000 ] - [ 0.0005074900000000, 0.0003626400000000, -0.0004348000000000 ] - [ 0.0002165000000000, 0.0002903500000000, -0.0004002400000000 ] - [ 0.0003318500000000, 0.0003937900000000, -0.0004214600000000 ] - [ 0.0005375700000000, 0.0003474100000000, -0.0007834500000000 ] - [ 0.0000726000000000, 0.0004246200000000, -0.0004946100000000 ] - [ 0.0003121900000000, 0.0003646900000000, -0.0005195400000000 ] - [ 0.0002322900000000, 0.0003535000000000, -0.0004912500000000 ] - [ -0.0000841800000000, 0.0006514100000000, 0.0005014500000000 ] - [ -0.0001655300000000, 0.0002644300000000, 0.0004862500000000 ] - [ -0.0000027700000000, 0.0000703200000000, 0.0005468600000000 ] - [ 0.0000069100000000, 0.0005384100000000, 0.0005899700000000 ] - [ -0.0002373000000000, 0.0003357900000000, 0.0003167000000000 ] - [ -0.0003439400000000, 0.0005020100000000, 0.0003674900000000 ] - [ -0.0002320500000000, 0.0004934000000000, 0.0003192600000000 ] - [ -0.0003899400000000, 0.0002712900000000, 0.0003404900000000 ] - [ 0.0015810700000000, 0.0005694300000000, -0.0020173800000000 ] - [ 0.0003009200000000, -0.0004374500000000, -0.0004269900000000 ] - [ 0.0002679100000000, -0.0005577800000000, -0.0004769000000000 ] - [ 0.0002763400000000, -0.0003711000000000, -0.0004486900000000 ] - [ 0.0014374300000000, -0.0014745500000000, -0.0020702100000000 ] - [ 0.0002630700000000, -0.0003159700000000, -0.0004481900000000 ] - [ 0.0002997600000000, -0.0002751300000000, -0.0004591500000000 ] - [ 0.0002778400000000, -0.0004156000000000, -0.0004479300000000 ] - [ -0.0002225600000000, -0.0003192400000000, 0.0004821600000000 ] - [ -0.0003240500000000, -0.0004248800000000, 0.0004931100000000 ] - [ 0.0000383600000000, -0.0006748700000000, 0.0003779200000000 ] - [ -0.0007004900000000, -0.0003514600000000, 0.0006094700000000 ] - [ -0.0004488600000000, -0.0005263900000000, 0.0004287200000000 ] - [ -0.0002360700000000, -0.0004005900000000, 0.0004315800000000 ] - [ -0.0008696000000000, 0.0004987300000000, 0.0001501200000000 ] - [ -0.0000921800000000, -0.0004124100000000, 0.0003527600000000 ] - [ -0.0000285700000000, -0.0001815000000000, 0.0002794100000000 ] - [ 0.0001896500000000, -0.0006592000000000, 0.0001072900000000 ] - [ 0.0026416400000000, -0.0076204000000000, -0.0062675400000000 ] - [ 0.0002864500000000, -0.0004447700000000, 0.0001330400000000 ] - [ 0.0005538000000000, -0.0011328400000000, -0.0001299300000000 ] - [ -0.0000961000000000, -0.0007154900000000, 0.0002029600000000 ] - [ 0.0019124700000000, 0.0011545300000000, -0.0015523400000000 ] - [ -0.0001036900000000, -0.0006290600000000, 0.0003537300000000 ] - [ -0.0016716800000000, -0.0044916100000000, 0.0031708800000000 ] - [ 0.0004321200000000, 0.0007711400000000, 0.0004130900000000 ] - [ -0.0023983900000000, 0.0033371400000000, 0.0028354800000000 ] - [ 0.0007233200000000, 0.0005249600000000, 0.0001838500000000 ] - [ 0.0004482700000000, 0.0008520800000000, -0.0004598400000000 ] - [ -0.0002674700000000, 0.0005592400000000, -0.0001614900000000 ] - [ 0.0006769500000000, 0.0005653900000000, -0.0007623800000000 ] - [ -0.0003726300000000, 0.0006698000000000, 0.0000117200000000 ] - [ 0.0011266700000000, 0.0000156000000000, -0.0005898100000000 ] - [ -0.0043812200000000, 0.0012288700000000, 0.0003429800000000 ] - [ 0.0003302000000000, -0.0008482400000000, -0.0002117600000000 ] - [ -0.0005389400000000, -0.0011094900000000, -0.0001105400000000 ] - [ -0.0042566400000000, -0.0036638600000000, -0.0028376900000000 ] - [ 0.0008551500000000, -0.0008373500000000, -0.0006807800000000 ] - [ -0.0004840900000000, -0.0005760700000000, 0.0001300700000000 ] - [ 0.0002630600000000, -0.0004798600000000, -0.0002892700000000 ] - [ 0.0099265000000000, 0.0007215500000000, 0.0047363400000000 ] - [ 0.0046080400000000, 0.0006322400000000, 0.0009960300000000 ] - [ -0.0000386400000000, 0.0004000400000000, 0.0000481000000000 ] - [ -0.0000162800000000, 0.0005956600000000, 0.0001724500000000 ] - [ -0.0001334100000000, 0.0004311600000000, -0.0020731100000000 ] - [ -0.0003508400000000, 0.0005962600000000, -0.0022478800000000 ] - [ -0.0000475800000000, 0.0005697000000000, -0.0004018800000000 ] - [ -0.0001151600000000, 0.0005591800000000, -0.0003798000000000 ] - [ 0.0014842600000000, -0.0005446500000000, 0.0053134800000000 ] - [ -0.0002323600000000, -0.0000044100000000, 0.0008537100000000 ] - [ 0.0000818200000000, -0.0001111300000000, 0.0002422900000000 ] - [ -0.0000788400000000, -0.0001489400000000, 0.0002856800000000 ] - [ -0.0015330500000000, -0.0000757000000000, 0.0007595600000000 ] - [ 0.0005675600000000, -0.0004974900000000, -0.0006214100000000 ] - [ -0.0001027600000000, -0.0001423200000000, 0.0001104700000000 ] - [ 0.0001226700000000, -0.0001710100000000, 0.0000106800000000 ] - [ 0.0089848500000000, -0.0026946700000000, -0.0044236500000000 ] - [ -0.0008452600000000, -0.0003623000000000, 0.0001431000000000 ] - [ 0.0002126900000000, 0.0004286400000000, -0.0000592300000000 ] - [ -0.0000348300000000, 0.0002478400000000, 0.0000621000000000 ] - [ -0.0004446300000000, -0.0000170000000000, 0.0008284800000000 ] - [ 0.0005474400000000, 0.0005175700000000, 0.0003804000000000 ] - [ -0.0000175200000000, 0.0002240000000000, 0.0003561400000000 ] - [ 0.0001151900000000, 0.0002421300000000, 0.0002367200000000 ] - [ 0.0006198800000000, 0.0006441700000000, -0.0004183900000000 ] - [ 0.0000855500000000, 0.0004282200000000, -0.0002142500000000 ] - [ 0.0070652400000000, -0.0031037000000000, -0.0073112200000000 ] - [ -0.0003464000000000, 0.0002187000000000, -0.0002787700000000 ] - [ 0.0001256300000000, 0.0004281700000000, 0.0001113100000000 ] - [ 0.0003999800000000, 0.0004697500000000, -0.0000453100000000 ] - [ -0.0002915900000000, 0.0001379200000000, 0.0006657200000000 ] - [ 0.0006753700000000, 0.0005988600000000, -0.0000145000000000 ] - [ 0.0050118000000000, 0.0002120000000000, -0.0072515500000000 ] - [ -0.0008816200000000, 0.0007607200000000, 0.0001639700000000 ] - [ -0.0001143700000000, 0.0009205300000000, -0.0001609000000000 ] - [ -0.0005262800000000, 0.0003654800000000, 0.0000830400000000 ] - [ -0.0006735500000000, 0.0006311500000000, 0.0006659000000000 ] - [ 0.0004477300000000, 0.0000783900000000, -0.0000009600000000 ] - [ -0.0004278100000000, 0.0004615900000000, 0.0003350900000000 ] - [ -0.0001053800000000, 0.0004800600000000, 0.0002424100000000 ] - [ -0.0000885700000000, -0.0009603000000000, 0.0001575100000000 ] - [ 0.0004401700000000, -0.0004914700000000, -0.0000850800000000 ] - [ -0.0005222500000000, 0.0003605600000000, 0.0003564200000000 ] - [ 0.0005072400000000, -0.0005127100000000, -0.0001268300000000 ] - [ 0.0004566900000000, 0.0009043700000000, 0.0002360100000000 ] - [ 0.0000797500000000, -0.0003651000000000, -0.0002028500000000 ] - [ 0.0006336600000000, -0.0012828800000000, -0.0004071000000000 ] - [ 0.0000588100000000, -0.0003259900000000, -0.0001792100000000 ] - [ -0.0025170700000000, -0.0002238800000000, 0.0010145900000000 ] - [ -0.0002025400000000, -0.0005361700000000, -0.0006424400000000 ] - [ -0.0002717900000000, -0.0003761100000000, 0.0000399500000000 ] - [ -0.0001051400000000, -0.0003461100000000, -0.0000271200000000 ] - [ -0.0002677000000000, -0.0006740700000000, 0.0045062400000000 ] - [ -0.0004575600000000, -0.0005234600000000, 0.0008411100000000 ] - [ -0.0001674500000000, -0.0002768500000000, 0.0002596000000000 ] - [ -0.0002872700000000, -0.0004051700000000, 0.0002426900000000 ] - [ -0.0002799900000000, -0.0004902900000000, -0.0002913800000000 ] - [ 0.0004540200000000, -0.0002841100000000, -0.0008297200000000 ] - [ -0.0004342100000000, -0.0001704400000000, -0.0001626700000000 ] - [ 0.0010672700000000, 0.0010458200000000, -0.0003248900000000 ] - [ 0.0003605900000000, 0.0002481500000000, 0.0000143200000000 ] - [ -0.0002205100000000, -0.0002057500000000, 0.0001269600000000 ] - [ 0.0003624000000000, -0.0003165300000000, -0.0002091400000000 ] - [ -0.0006888600000000, -0.0005803300000000, 0.0003878900000000 ] - [ -0.0000582100000000, 0.0002561200000000, -0.0002533300000000 ] - [ -0.0002520400000000, 0.0005417600000000, -0.0002842800000000 ] - [ -0.0008087400000000, 0.0006612300000000, -0.0005383100000000 ] - [ -0.0011633900000000, -0.0017334700000000, -0.0004577700000000 ] - [ -0.0000178600000000, 0.0002585900000000, -0.0000228500000000 ] - [ -0.0000646700000000, 0.0000719800000000, 0.0000002600000000 ] - [ 0.0001785200000000, -0.0001055100000000, 0.0000922500000000 ] - [ -0.0002823600000000, 0.0007536600000000, 0.0007649600000000 ]- atom: 33 displacement: [ 0.0099999935739055, 0.0000000000000000, -0.0000113367477043 ] forces: - [ -0.0007082000000000, 0.0008824600000000, -0.0009294100000000 ] - [ 0.0008766000000000, 0.0002636800000000, -0.0002376600000000 ] - [ -0.0017679100000000, -0.0017169100000000, -0.0046746900000000 ] - [ 0.0013544900000000, 0.0002570400000000, -0.0000632800000000 ] - [ 0.0001764100000000, -0.0001486200000000, -0.0010800000000000 ] - [ 0.0007351300000000, 0.0007826000000000, 0.0000060800000000 ] - [ 0.0000491500000000, 0.0012797100000000, -0.0027509700000000 ] - [ 0.0010306700000000, 0.0001523300000000, 0.0001913000000000 ] - [ -0.0015057600000000, -0.0004819400000000, 0.0046304400000000 ] - [ 0.0008118600000000, 0.0004925100000000, 0.0000227300000000 ] - [ -0.0006563500000000, 0.0008262000000000, 0.0007137800000000 ] - [ 0.0001548200000000, 0.0002700000000000, 0.0003223700000000 ] - [ 0.0008074800000000, 0.0003262600000000, -0.0002895700000000 ] - [ 0.0000584200000000, 0.0016076100000000, 0.0056242700000000 ] - [ 0.0000459200000000, 0.0007452300000000, 0.0001799000000000 ] - [ -0.0004132700000000, -0.0002298900000000, 0.0009232400000000 ] - [ -0.0045488000000000, -0.0049102500000000, -0.0004125800000000 ] - [ 0.0016406000000000, -0.0000615300000000, -0.0004100500000000 ] - [ -0.0068720100000000, 0.0062797200000000, -0.0026282800000000 ] - [ 0.0015397500000000, -0.0006115100000000, -0.0001296700000000 ] - [ 0.0004357000000000, -0.0001813100000000, -0.0010718400000000 ] - [ 0.0002188400000000, -0.0004699900000000, 0.0000263500000000 ] - [ 0.0001479700000000, -0.0003781300000000, -0.0009748100000000 ] - [ 0.0005911000000000, -0.0003759400000000, 0.0001224700000000 ] - [ 0.0217325100000000, -0.0025830700000000, 0.0017933000000000 ] - [ 0.0089571800000000, -0.0010013200000000, 0.0005357500000000 ] - [ -0.0002186500000000, -0.0004513200000000, 0.0004518500000000 ] - [ -0.0000720300000000, -0.0000242500000000, 0.0005154700000000 ] - [ -0.0004085600000000, -0.0007655200000000, 0.0004508800000000 ] - [ -0.0004147900000000, -0.0000815000000000, 0.0007007500000000 ] - [ -0.0003145100000000, -0.0003609700000000, 0.0004103800000000 ] - [ -0.0002580100000000, -0.0003723800000000, 0.0005206000000000 ] - [ -0.1500872300000000, 0.0030220200000000, 0.0123428600000000 ] - [ 0.0075022600000000, -0.0008612100000000, -0.0000780400000000 ] - [ -0.0048768700000000, -0.0007082500000000, -0.0001221300000000 ] - [ 0.0039171600000000, -0.0004756400000000, 0.0001774200000000 ] - [ 0.0006271300000000, -0.0010394700000000, -0.0036144900000000 ] - [ 0.0005283000000000, -0.0008268600000000, 0.0040651600000000 ] - [ 0.0001144700000000, -0.0005252400000000, -0.0011479300000000 ] - [ 0.0000773200000000, -0.0004769500000000, 0.0013890100000000 ] - [ -0.0020783000000000, 0.0049909700000000, -0.0223206400000000 ] - [ 0.0034308400000000, 0.0000198500000000, 0.0029275900000000 ] - [ -0.0021521500000000, -0.0002761400000000, -0.0017320100000000 ] - [ 0.0019928500000000, 0.0019869200000000, 0.0018116400000000 ] - [ -0.0021531300000000, -0.0032857600000000, -0.0201008000000000 ] - [ 0.0034232500000000, 0.0007047200000000, 0.0025647900000000 ] - [ -0.0021661700000000, 0.0009031400000000, -0.0012395800000000 ] - [ 0.0020015900000000, 0.0002387900000000, 0.0010859000000000 ] - [ 0.0101133700000000, -0.0086473000000000, 0.0005010200000000 ] - [ 0.0089180000000000, 0.0164537100000000, 0.0034827500000000 ] - [ 0.0101166900000000, 0.0095051300000000, -0.0023328900000000 ] - [ 0.0089697000000000, -0.0105573700000000, -0.0007303100000000 ] - [ -0.0008098400000000, -0.0001760200000000, 0.0000272700000000 ] - [ 0.0001189100000000, -0.0011204500000000, -0.0009902800000000 ] - [ -0.0008095300000000, -0.0001055700000000, 0.0006268100000000 ] - [ 0.0001136600000000, -0.0010883900000000, -0.0001035600000000 ] - [ -0.0018709800000000, -0.0004161100000000, 0.0023091300000000 ] - [ 0.0027996500000000, 0.0016880500000000, -0.0020814100000000 ] - [ -0.0003636200000000, 0.0054154700000000, 0.0182183900000000 ] - [ 0.0037013800000000, -0.0005118200000000, -0.0027994300000000 ] - [ 0.0017421300000000, -0.0000869400000000, -0.0013492900000000 ] - [ -0.0026902900000000, 0.0013680600000000, 0.0017711500000000 ] - [ 0.0025847900000000, 0.0006124700000000, -0.0015420900000000 ] - [ -0.0027580700000000, -0.0025933200000000, 0.0137302700000000 ] - [ 0.0048042500000000, -0.0032887900000000, -0.0012222200000000 ] - [ -0.0035623200000000, 0.0014179900000000, 0.0009853100000000 ] - [ 0.0160621700000000, -0.0085130200000000, 0.0014997100000000 ] - [ -0.0036846700000000, 0.0011729300000000, 0.0006462700000000 ] - [ -0.0004965500000000, -0.0001732200000000, 0.0012347100000000 ] - [ 0.0004395500000000, -0.0003614300000000, -0.0006616900000000 ] - [ -0.0001309600000000, -0.0000415400000000, 0.0013593700000000 ] - [ -0.0001645400000000, -0.0006132900000000, -0.0032824400000000 ] - [ -0.0013490500000000, -0.0033550400000000, 0.0039506700000000 ] - [ -0.0003975600000000, 0.0011233500000000, -0.0018420500000000 ] - [ -0.0012768400000000, 0.0030338900000000, 0.0033392900000000 ] - [ -0.0027695700000000, -0.0021147900000000, -0.0031474500000000 ] - [ 0.0021692700000000, 0.0021617100000000, 0.0014212900000000 ] - [ -0.0011859900000000, -0.0005431000000000, -0.0001091800000000 ] - [ 0.0028346900000000, 0.0006964800000000, 0.0000274700000000 ] - [ -0.0012266800000000, -0.0001532800000000, -0.0001608000000000 ] - [ 0.0160560100000000, 0.0028658300000000, -0.0024722800000000 ] - [ -0.0022916700000000, -0.0003612600000000, -0.0002638600000000 ] - [ 0.0019741400000000, 0.0006955000000000, -0.0001722800000000 ] - [ -0.0015731300000000, -0.0003361600000000, -0.0000915100000000 ] - [ -0.0016902100000000, 0.0000640400000000, 0.0034868700000000 ] - [ -0.0009347800000000, 0.0002655800000000, -0.0036109900000000 ] - [ 0.0001784400000000, 0.0005795300000000, 0.0005787500000000 ] - [ 0.0002369300000000, 0.0002883000000000, -0.0008900200000000 ] - [ 0.0032973700000000, -0.0002405900000000, -0.0004094400000000 ] - [ -0.0019424200000000, 0.0010003200000000, 0.0004660600000000 ] - [ 0.0026633500000000, -0.0009665900000000, -0.0005203700000000 ] - [ -0.0019618900000000, 0.0009884700000000, 0.0002064900000000 ] - [ -0.0020813900000000, 0.0017325000000000, 0.0029476500000000 ] - [ -0.0006284900000000, -0.0010837800000000, -0.0031667500000000 ] - [ -0.0007824200000000, -0.0005710500000000, 0.0024635400000000 ] - [ -0.0020458600000000, 0.0018520400000000, -0.0019347200000000 ] - [ 0.0212536900000000, -0.0063583100000000, -0.0007128500000000 ] - [ -0.0056695100000000, -0.0003768700000000, -0.0014722400000000 ] - [ 0.0029834600000000, -0.0037074200000000, 0.0012220200000000 ] - [ -0.0019436500000000, 0.0008637200000000, -0.0006029400000000 ] - [ 0.0002623500000000, -0.0004347700000000, 0.0034681700000000 ] - [ 0.0000698300000000, -0.0003305500000000, -0.0013357200000000 ] - [ 0.0005970700000000, -0.0006558800000000, 0.0005192200000000 ] - [ 0.0000150600000000, -0.0003380900000000, -0.0009084300000000 ] - [ 0.0013448500000000, 0.0031731600000000, -0.0010617800000000 ] - [ -0.0044546600000000, -0.0031178700000000, 0.0013661400000000 ] - [ 0.0075405400000000, -0.0063712800000000, -0.0026342300000000 ] - [ -0.0053311400000000, 0.0004961400000000, 0.0007083600000000 ] - [ -0.0003835100000000, -0.0006297700000000, 0.0007439800000000 ] - [ 0.0000882400000000, -0.0003229000000000, -0.0004345200000000 ] - [ -0.0002433000000000, -0.0002855500000000, 0.0008496100000000 ] - [ -0.0002653700000000, -0.0004535000000000, -0.0020435900000000 ] - [ -0.0069882600000000, 0.0004535400000000, -0.0016508300000000 ] - [ 0.0403407400000000, 0.0088857800000000, -0.0063494800000000 ] - [ -0.0022606400000000, -0.0033847800000000, -0.0012193600000000 ] - [ 0.0011735000000000, 0.0020100300000000, 0.0006031000000000 ] - [ 0.0000400700000000, 0.0000275700000000, -0.0012968600000000 ] - [ 0.0002592500000000, -0.0007357300000000, 0.0027208300000000 ] - [ -0.0001113500000000, -0.0004309800000000, -0.0007266000000000 ] - [ 0.0000008500000000, -0.0001090200000000, 0.0003809700000000 ] - [ -0.0012355700000000, 0.0012295700000000, -0.0040161100000000 ] - [ -0.0023730900000000, 0.0012491100000000, 0.0034259500000000 ] - [ 0.0001647900000000, -0.0000447900000000, -0.0009299500000000 ] - [ -0.0002083800000000, 0.0000471900000000, 0.0006303100000000 ] - [ -0.0022235700000000, 0.0011058800000000, -0.0001091700000000 ] - [ 0.0156916000000000, -0.0015581400000000, 0.0034789200000000 ] - [ -0.0011932000000000, 0.0006967300000000, -0.0001133900000000 ] - [ 0.0013371200000000, 0.0000967500000000, -0.0003903200000000 ]- atom: 33 displacement: [ -0.0099999935739055, 0.0000000000000000, 0.0000113367477043 ] forces: - [ 0.0012577700000000, -0.0001087500000000, 0.0000072400000000 ] - [ -0.0003286300000000, 0.0005090300000000, -0.0006842600000000 ] - [ 0.0023425300000000, 0.0024837900000000, 0.0037337700000000 ] - [ -0.0008074200000000, 0.0005174600000000, -0.0008540900000000 ] - [ 0.0003701600000000, 0.0009203800000000, 0.0001606200000000 ] - [ -0.0001857800000000, -0.0000100600000000, -0.0009279000000000 ] - [ 0.0004889400000000, -0.0005036400000000, 0.0018215400000000 ] - [ -0.0004784600000000, 0.0006274600000000, -0.0011096400000000 ] - [ 0.0009328900000000, 0.0012558500000000, -0.0037064600000000 ] - [ -0.0013614800000000, 0.0002768900000000, 0.0008984400000000 ] - [ 0.0001073200000000, -0.0000568400000000, 0.0002055200000000 ] - [ -0.0007033200000000, 0.0004998800000000, 0.0005950000000000 ] - [ -0.0013554700000000, 0.0004427700000000, 0.0012048000000000 ] - [ -0.0005843700000000, -0.0008426000000000, -0.0047381300000000 ] - [ -0.0005927000000000, 0.0000257400000000, 0.0007374300000000 ] - [ -0.0001348500000000, 0.0009927100000000, 0.0000010800000000 ] - [ 0.0050699500000000, 0.0041616000000000, -0.0005072300000000 ] - [ -0.0010925200000000, -0.0007124900000000, -0.0005118800000000 ] - [ 0.0073369900000000, -0.0070883800000000, 0.0017045500000000 ] - [ -0.0009871800000000, -0.0001518700000000, -0.0007884700000000 ] - [ 0.0001125100000000, -0.0005885300000000, 0.0001494700000000 ] - [ 0.0003318000000000, -0.0003000700000000, -0.0009424900000000 ] - [ 0.0004013000000000, -0.0003918600000000, 0.0000531000000000 ] - [ -0.0000384500000000, -0.0003971200000000, -0.0010377900000000 ] - [ -0.0218931000000000, 0.0017746200000000, -0.0008439600000000 ] - [ -0.0096282700000000, 0.0002164600000000, 0.0003922500000000 ] - [ -0.0003292000000000, -0.0003242200000000, 0.0004687000000000 ] - [ -0.0004729700000000, -0.0007513900000000, 0.0004016200000000 ] - [ -0.0001393300000000, -0.0000062600000000, 0.0004680600000000 ] - [ -0.0001353400000000, -0.0006887500000000, 0.0002289000000000 ] - [ -0.0002331000000000, -0.0004137900000000, 0.0005129100000000 ] - [ -0.0002898100000000, -0.0004005000000000, 0.0003985700000000 ] - [ 0.1505729500000000, -0.0030129800000000, -0.0124808000000000 ] - [ -0.0073509000000000, -0.0003945100000000, 0.0003506100000000 ] - [ 0.0050086500000000, -0.0005750700000000, 0.0003920000000000 ] - [ -0.0037724500000000, -0.0007962500000000, 0.0000969100000000 ] - [ -0.0004887900000000, -0.0002227700000000, 0.0038901000000000 ] - [ -0.0003767200000000, -0.0004271600000000, -0.0037788000000000 ] - [ 0.0000246200000000, -0.0007388600000000, 0.0014251100000000 ] - [ 0.0000665300000000, -0.0007911100000000, -0.0011079900000000 ] - [ 0.0022770800000000, -0.0037623300000000, 0.0226984000000000 ] - [ -0.0032759300000000, 0.0012354900000000, -0.0026278200000000 ] - [ 0.0022998900000000, 0.0015351200000000, 0.0019968900000000 ] - [ -0.0018529000000000, -0.0007224600000000, -0.0015315500000000 ] - [ 0.0021968400000000, 0.0045438000000000, 0.0202963700000000 ] - [ -0.0032818800000000, 0.0005545000000000, -0.0023014800000000 ] - [ 0.0022853000000000, 0.0003457400000000, 0.0015184700000000 ] - [ -0.0018423800000000, 0.0010169600000000, -0.0008050600000000 ] - [ -0.0102291900000000, 0.0073226700000000, -0.0007817300000000 ] - [ -0.0091025800000000, -0.0178245600000000, -0.0037698100000000 ] - [ -0.0102194700000000, -0.0107072200000000, 0.0020455800000000 ] - [ -0.0090406300000000, 0.0093433500000000, 0.0004133700000000 ] - [ 0.0006690300000000, -0.0010875200000000, -0.0003068600000000 ] - [ -0.0002587200000000, -0.0001407300000000, 0.0007212400000000 ] - [ 0.0006675100000000, -0.0011551600000000, -0.0009051800000000 ] - [ -0.0002654000000000, -0.0001804000000000, -0.0001536400000000 ] - [ 0.0017215000000000, 0.0016710300000000, -0.0025819800000000 ] - [ -0.0029415400000000, -0.0004289700000000, 0.0018095900000000 ] - [ 0.0001811400000000, -0.0041059900000000, -0.0184064500000000 ] - [ -0.0038431500000000, 0.0017863300000000, 0.0025366000000000 ] - [ -0.0018838800000000, 0.0013457200000000, 0.0010709200000000 ] - [ 0.0025541300000000, -0.0001091400000000, -0.0020431400000000 ] - [ -0.0027198500000000, 0.0006574900000000, 0.0012557600000000 ] - [ 0.0027057400000000, 0.0038523300000000, -0.0139248000000000 ] - [ -0.0047262900000000, 0.0028807200000000, 0.0015426300000000 ] - [ 0.0036479800000000, -0.0018245700000000, -0.0006696400000000 ] - [ -0.0162142800000000, 0.0085703900000000, -0.0013381500000000 ] - [ 0.0037732300000000, -0.0015996700000000, -0.0003279300000000 ] - [ 0.0005840100000000, -0.0002385600000000, -0.0009222400000000 ] - [ -0.0003539400000000, -0.0000506900000000, 0.0009741500000000 ] - [ 0.0002216700000000, -0.0003777400000000, -0.0010504700000000 ] - [ 0.0002532600000000, 0.0001938700000000, 0.0035863200000000 ] - [ 0.0014400800000000, 0.0037717900000000, -0.0036452600000000 ] - [ 0.0004865200000000, -0.0006984800000000, 0.0021519400000000 ] - [ 0.0013565700000000, -0.0026402800000000, -0.0030167000000000 ] - [ 0.0028550700000000, 0.0025204500000000, 0.0034544100000000 ] - [ -0.0020750500000000, -0.0017494500000000, -0.0011123500000000 ] - [ 0.0012747100000000, 0.0009603200000000, 0.0004258300000000 ] - [ -0.0027258700000000, -0.0002674100000000, 0.0002692700000000 ] - [ 0.0013065900000000, 0.0005613900000000, 0.0004764100000000 ] - [ -0.0155331000000000, -0.0020594700000000, 0.0020728500000000 ] - [ 0.0027854900000000, 0.0012070300000000, -0.0000138600000000 ] - [ -0.0014774700000000, 0.0001599000000000, -0.0000958000000000 ] - [ 0.0020684300000000, 0.0011891600000000, -0.0001790200000000 ] - [ 0.0021871800000000, 0.0007908300000000, -0.0037409800000000 ] - [ 0.0014113000000000, 0.0005728200000000, 0.0033508100000000 ] - [ 0.0003200600000000, 0.0002764400000000, -0.0008514800000000 ] - [ 0.0002568300000000, 0.0005691400000000, 0.0006157200000000 ] - [ -0.0037941500000000, 0.0010841300000000, 0.0006868900000000 ] - [ 0.0014452000000000, -0.0001442600000000, -0.0001991300000000 ] - [ -0.0031493100000000, 0.0018221200000000, 0.0008009000000000 ] - [ 0.0014686400000000, -0.0001393400000000, 0.0000596000000000 ] - [ 0.0015965300000000, -0.0008781600000000, -0.0026683200000000 ] - [ 0.0001260700000000, 0.0019472000000000, 0.0034502300000000 ] - [ 0.0002893000000000, 0.0014125200000000, -0.0021886600000000 ] - [ 0.0015157600000000, -0.0009864000000000, 0.0021934700000000 ] - [ -0.0198617700000000, 0.0045816300000000, 0.0001964900000000 ] - [ 0.0061800500000000, -0.0004613700000000, 0.0012086100000000 ] - [ -0.0024728700000000, 0.0028517900000000, -0.0014879200000000 ] - [ 0.0024180100000000, -0.0017014400000000, 0.0003297200000000 ] - [ 0.0002304500000000, -0.0004153400000000, -0.0037487400000000 ] - [ 0.0004224400000000, -0.0005211300000000, 0.0010535500000000 ] - [ -0.0001023400000000, -0.0001958500000000, -0.0007885800000000 ] - [ 0.0004786700000000, -0.0005117500000000, 0.0006329700000000 ] - [ -0.0018331000000000, -0.0040136600000000, 0.0013343600000000 ] - [ 0.0039642000000000, 0.0022796200000000, -0.0010956200000000 ] - [ -0.0071363900000000, 0.0061195900000000, 0.0030191500000000 ] - [ 0.0048495700000000, -0.0013865900000000, -0.0004404000000000 ] - [ -0.0001119300000000, -0.0002185700000000, -0.0004719200000000 ] - [ -0.0005823900000000, -0.0005282300000000, 0.0007037000000000 ] - [ -0.0002544000000000, -0.0005683900000000, -0.0005743100000000 ] - [ -0.0002352700000000, -0.0003997400000000, 0.0022873500000000 ] - [ 0.0068538400000000, -0.0008438000000000, 0.0013226400000000 ] - [ -0.0426935300000000, -0.0105315900000000, 0.0067167300000000 ] - [ 0.0021721400000000, 0.0029690600000000, 0.0009073800000000 ] - [ -0.0012627300000000, -0.0024071200000000, -0.0009054900000000 ] - [ -0.0001270800000000, -0.0004425800000000, 0.0009865500000000 ] - [ -0.0003354900000000, 0.0003169900000000, -0.0030369100000000 ] - [ 0.0000229200000000, 0.0000165900000000, 0.0004095400000000 ] - [ -0.0000864600000000, -0.0003006400000000, -0.0006989800000000 ] - [ 0.0011513500000000, -0.0008181200000000, 0.0036797900000000 ] - [ 0.0022872500000000, -0.0008354800000000, -0.0037491400000000 ] - [ -0.0002508700000000, 0.0004599000000000, 0.0006131000000000 ] - [ 0.0001185300000000, 0.0003699500000000, -0.0009443600000000 ] - [ 0.0021332100000000, -0.0006940500000000, -0.0001979400000000 ] - [ -0.0157030200000000, 0.0019472300000000, -0.0037287200000000 ] - [ 0.0011017100000000, -0.0002774200000000, -0.0001985600000000 ] - [ -0.0014206600000000, 0.0003299200000000, 0.0000724600000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004013000000000, 0.0016762400000000, -0.0008992100000000 ] - [ 0.0000891500000000, 0.0008234000000000, -0.0005371900000000 ] - [ -0.0014931800000000, 0.0010946700000000, 0.0065871800000000 ] - [ 0.0006928500000000, -0.0000845400000000, -0.0004266500000000 ] - [ 0.0000406000000000, 0.0013789300000000, -0.0000093100000000 ] - [ 0.0004850600000000, 0.0009662100000000, -0.0002346000000000 ] - [ 0.0012695200000000, -0.0004568200000000, -0.0019630900000000 ] - [ -0.0003021600000000, -0.0002649900000000, -0.0008019200000000 ] - [ -0.0011967000000000, -0.0011475700000000, -0.0036409300000000 ] - [ 0.0000929100000000, 0.0001477800000000, 0.0004322000000000 ] - [ -0.0000502600000000, 0.0013760300000000, 0.0006573400000000 ] - [ -0.0004136400000000, 0.0007740000000000, 0.0005536500000000 ] - [ -0.0009332600000000, -0.0001770600000000, 0.0008145400000000 ] - [ 0.0015066300000000, -0.0002689000000000, 0.0036753500000000 ] - [ -0.0001164600000000, 0.0008554200000000, 0.0003010900000000 ] - [ -0.0003024000000000, 0.0017317800000000, -0.0001138400000000 ] - [ -0.0028301100000000, 0.0121705500000000, 0.0007876300000000 ] - [ 0.0004011900000000, -0.0002807300000000, -0.0005077000000000 ] - [ 0.0074694400000000, 0.0182013500000000, -0.0021755200000000 ] - [ -0.0000532100000000, -0.0004250700000000, -0.0004885000000000 ] - [ 0.0003273600000000, -0.0001706600000000, -0.0004997500000000 ] - [ 0.0002685000000000, -0.0004844000000000, -0.0004167600000000 ] - [ 0.0002273100000000, -0.0004892700000000, -0.0002335200000000 ] - [ 0.0003203400000000, -0.0001482500000000, -0.0005155000000000 ] - [ -0.0024029700000000, -0.0092981700000000, -0.0008894500000000 ] - [ 0.0010916400000000, -0.0039631000000000, 0.0012734300000000 ] - [ -0.0003291100000000, 0.0010480500000000, 0.0006946200000000 ] - [ -0.0004651800000000, 0.0009411100000000, 0.0003876800000000 ] - [ -0.0004838800000000, -0.0009322300000000, 0.0005642500000000 ] - [ 0.0001273100000000, -0.0011179800000000, 0.0007384500000000 ] - [ -0.0003108300000000, 0.0001002800000000, 0.0005091200000000 ] - [ -0.0003461700000000, 0.0001424700000000, 0.0004975400000000 ] - [ 0.0032950100000000, -0.1500242800000000, 0.0138797100000000 ] - [ -0.0001594400000000, -0.0041631100000000, 0.0001208000000000 ] - [ 0.0000103500000000, 0.0081019300000000, -0.0003431200000000 ] - [ 0.0002297900000000, 0.0025178300000000, -0.0000609700000000 ] - [ -0.0003337200000000, -0.0028506600000000, 0.0002464100000000 ] - [ -0.0001311200000000, -0.0028359900000000, 0.0003261800000000 ] - [ 0.0001780000000000, 0.0011096700000000, 0.0002462100000000 ] - [ 0.0002274400000000, 0.0011644500000000, 0.0000393800000000 ] - [ 0.0039722400000000, -0.0013905300000000, -0.0149662900000000 ] - [ -0.0000072100000000, -0.0012103500000000, -0.0011247100000000 ] - [ -0.0002076500000000, 0.0043419600000000, 0.0021470400000000 ] - [ 0.0004602700000000, 0.0026515500000000, 0.0008474500000000 ] - [ -0.0042729300000000, -0.0014139000000000, 0.0162122400000000 ] - [ 0.0006798200000000, -0.0012115300000000, 0.0014484100000000 ] - [ 0.0009795100000000, 0.0043423300000000, -0.0017996800000000 ] - [ -0.0012883500000000, 0.0026526900000000, -0.0007601300000000 ] - [ -0.0101832800000000, 0.0054620600000000, -0.0016543300000000 ] - [ 0.0098470000000000, 0.0095120300000000, 0.0012185900000000 ] - [ 0.0079383000000000, 0.0054551800000000, -0.0012755900000000 ] - [ -0.0172835900000000, 0.0095190300000000, 0.0025951700000000 ] - [ -0.0006002100000000, -0.0005323200000000, -0.0017053000000000 ] - [ 0.0003872300000000, -0.0002381700000000, 0.0010688900000000 ] - [ -0.0005245700000000, -0.0005439900000000, 0.0013228200000000 ] - [ 0.0004168300000000, -0.0002447000000000, -0.0014142600000000 ] - [ -0.0011108900000000, 0.0041043600000000, -0.0021960800000000 ] - [ 0.0009886200000000, 0.0027184600000000, -0.0009429800000000 ] - [ 0.0046983800000000, -0.0002419900000000, 0.0130450000000000 ] - [ -0.0012179400000000, -0.0025593000000000, 0.0011038000000000 ] - [ -0.0007874400000000, 0.0028706100000000, 0.0003775800000000 ] - [ 0.0006682200000000, 0.0041517200000000, 0.0029092900000000 ] - [ -0.0000936700000000, -0.0013851900000000, -0.0008287000000000 ] - [ -0.0033361000000000, -0.0049590800000000, -0.0224702800000000 ] - [ -0.0012925000000000, -0.0089230800000000, -0.0015348200000000 ] - [ 0.0023953600000000, -0.0024707400000000, -0.0003530700000000 ] - [ -0.0066880500000000, 0.0455188100000000, -0.0093192300000000 ] - [ -0.0015867800000000, 0.0015765600000000, 0.0006800100000000 ] - [ 0.0002042900000000, -0.0011733900000000, 0.0002509700000000 ] - [ 0.0005541700000000, -0.0010200600000000, 0.0008013500000000 ] - [ -0.0003295700000000, 0.0010529800000000, -0.0001685700000000 ] - [ -0.0002422800000000, 0.0002755300000000, -0.0018540400000000 ] - [ -0.0015376800000000, -0.0017523000000000, 0.0024216900000000 ] - [ 0.0007937400000000, 0.0000387600000000, 0.0019197600000000 ] - [ 0.0033275300000000, -0.0009375200000000, -0.0040371800000000 ] - [ -0.0018966800000000, -0.0012762300000000, -0.0018210100000000 ] - [ -0.0007319500000000, -0.0015663600000000, -0.0018370100000000 ] - [ -0.0000556000000000, 0.0001669300000000, 0.0004034300000000 ] - [ -0.0013953400000000, -0.0009717900000000, 0.0035168000000000 ] - [ 0.0007637800000000, 0.0004296800000000, -0.0000666500000000 ] - [ 0.0024647800000000, 0.0142747400000000, -0.0001145900000000 ] - [ 0.0006845500000000, 0.0018246100000000, 0.0000010300000000 ] - [ -0.0007319800000000, -0.0019309500000000, 0.0000926900000000 ] - [ -0.0004771300000000, -0.0008343900000000, -0.0001306400000000 ] - [ 0.0014894400000000, 0.0032867000000000, -0.0003209600000000 ] - [ 0.0011836000000000, 0.0033846200000000, -0.0001971200000000 ] - [ -0.0003301100000000, -0.0012249200000000, -0.0000756900000000 ] - [ -0.0004155000000000, -0.0014105800000000, -0.0001535900000000 ] - [ 0.0003546300000000, -0.0012013400000000, 0.0037919600000000 ] - [ -0.0003083900000000, 0.0004882800000000, -0.0000275300000000 ] - [ -0.0000619000000000, -0.0011275700000000, -0.0026723000000000 ] - [ -0.0005338600000000, 0.0002960600000000, 0.0003313300000000 ] - [ 0.0022248000000000, -0.0012030200000000, -0.0020176700000000 ] - [ -0.0014106100000000, -0.0001283200000000, -0.0020838800000000 ] - [ -0.0013964100000000, 0.0001891200000000, 0.0016893700000000 ] - [ 0.0021272500000000, -0.0013719200000000, 0.0038203500000000 ] - [ -0.0021182600000000, 0.0171120400000000, -0.0015260000000000 ] - [ -0.0027395700000000, 0.0006036100000000, -0.0009427000000000 ] - [ -0.0004790900000000, -0.0058264000000000, 0.0003107500000000 ] - [ 0.0033774800000000, -0.0033512700000000, 0.0005579800000000 ] - [ 0.0000692400000000, 0.0001594000000000, 0.0015679400000000 ] - [ -0.0004637400000000, 0.0004030500000000, -0.0000803900000000 ] - [ 0.0007280300000000, -0.0011454200000000, -0.0008460400000000 ] - [ 0.0005530800000000, -0.0012794800000000, -0.0002444600000000 ] - [ 0.0001667100000000, -0.0052013400000000, 0.0010041500000000 ] - [ -0.0020718000000000, -0.0028457600000000, 0.0007278700000000 ] - [ -0.0018804700000000, 0.0131474400000000, -0.0004865400000000 ] - [ 0.0021160000000000, 0.0029974800000000, -0.0007755600000000 ] - [ -0.0004925800000000, -0.0013542900000000, 0.0000586500000000 ] - [ -0.0006330800000000, -0.0012563400000000, -0.0006207100000000 ] - [ 0.0003810600000000, 0.0006084300000000, 0.0000054000000000 ] - [ -0.0003626200000000, 0.0005433700000000, 0.0028574400000000 ] - [ 0.0031850100000000, 0.0026689200000000, 0.0013165300000000 ] - [ 0.0124305900000000, 0.0155992400000000, -0.0024581800000000 ] - [ -0.0014150600000000, -0.0030859800000000, -0.0008903600000000 ] - [ -0.0010345600000000, -0.0052516000000000, -0.0010698600000000 ] - [ 0.0006503500000000, 0.0008744100000000, -0.0004346800000000 ] - [ -0.0001225000000000, 0.0007075300000000, -0.0028837700000000 ] - [ -0.0003439700000000, -0.0011039100000000, 0.0000504700000000 ] - [ -0.0003668500000000, -0.0013127000000000, 0.0004042600000000 ] - [ -0.0007576500000000, 0.0033396900000000, -0.0001028900000000 ] - [ -0.0017266600000000, 0.0024553100000000, 0.0008009300000000 ] - [ 0.0004484900000000, -0.0015980400000000, -0.0000750800000000 ] - [ 0.0007462500000000, -0.0014568200000000, -0.0004610600000000 ] - [ -0.0002475100000000, 0.0016089200000000, -0.0002708600000000 ] - [ -0.0023609100000000, 0.0170546500000000, 0.0018415000000000 ] - [ 0.0007539400000000, -0.0014502200000000, 0.0000114500000000 ] - [ 0.0006445600000000, -0.0032320800000000, -0.0000145200000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001385600000000, -0.0008997900000000, -0.0000162400000000 ] - [ 0.0004594100000000, -0.0000473900000000, -0.0003830800000000 ] - [ 0.0020321600000000, -0.0003604400000000, -0.0074496800000000 ] - [ -0.0001465400000000, 0.0008540300000000, -0.0004948100000000 ] - [ 0.0005104800000000, -0.0006011500000000, -0.0009046600000000 ] - [ 0.0000594400000000, -0.0001903400000000, -0.0006863200000000 ] - [ -0.0007184600000000, 0.0012195400000000, 0.0010367200000000 ] - [ 0.0008454700000000, 0.0010338100000000, -0.0001190900000000 ] - [ 0.0006378300000000, 0.0019479400000000, 0.0045449900000000 ] - [ -0.0006384400000000, 0.0006222100000000, 0.0004865200000000 ] - [ -0.0004920700000000, -0.0006033800000000, 0.0002653400000000 ] - [ -0.0001367000000000, -0.0000039100000000, 0.0003656700000000 ] - [ 0.0003817700000000, 0.0009474200000000, 0.0001035300000000 ] - [ -0.0020526400000000, 0.0010549300000000, -0.0027463700000000 ] - [ -0.0004297900000000, -0.0000844500000000, 0.0006190600000000 ] - [ -0.0002465400000000, -0.0009591900000000, 0.0010326500000000 ] - [ 0.0034631300000000, -0.0130850300000000, -0.0017296200000000 ] - [ 0.0001476700000000, -0.0004852600000000, -0.0004108400000000 ] - [ -0.0067792100000000, -0.0186374400000000, 0.0012164100000000 ] - [ 0.0006004000000000, -0.0003482300000000, -0.0004292500000000 ] - [ 0.0002208600000000, -0.0005936700000000, -0.0004200000000000 ] - [ 0.0002796500000000, -0.0002835700000000, -0.0005044100000000 ] - [ 0.0003220400000000, -0.0002836900000000, -0.0006851900000000 ] - [ 0.0002262400000000, -0.0006233500000000, -0.0004044100000000 ] - [ 0.0017637700000000, 0.0085208300000000, 0.0018051500000000 ] - [ -0.0016110000000000, 0.0031735900000000, -0.0003482100000000 ] - [ -0.0002138900000000, -0.0018152500000000, 0.0002281400000000 ] - [ -0.0000906800000000, -0.0017088900000000, 0.0005320900000000 ] - [ -0.0000660500000000, 0.0001581000000000, 0.0003469900000000 ] - [ -0.0006731700000000, 0.0003416200000000, 0.0001863800000000 ] - [ -0.0002364500000000, -0.0008715700000000, 0.0004130300000000 ] - [ -0.0002013300000000, -0.0009139800000000, 0.0004197100000000 ] - [ -0.0028086100000000, 0.1466129000000000, -0.0125981100000000 ] - [ 0.0003063800000000, 0.0028844700000000, 0.0001567200000000 ] - [ 0.0001450900000000, -0.0093590300000000, 0.0006281200000000 ] - [ -0.0000900900000000, -0.0037662200000000, 0.0003370500000000 ] - [ 0.0004816800000000, 0.0015758700000000, 0.0000253700000000 ] - [ 0.0002680900000000, 0.0015686900000000, -0.0000561200000000 ] - [ -0.0000352500000000, -0.0023630800000000, 0.0000281100000000 ] - [ -0.0000861800000000, -0.0024252500000000, 0.0002351300000000 ] - [ -0.0038230600000000, 0.0027482600000000, 0.0151946400000000 ] - [ 0.0001457800000000, 0.0024750200000000, 0.0013977400000000 ] - [ 0.0003448400000000, -0.0030691600000000, -0.0018512900000000 ] - [ -0.0003193100000000, -0.0013880200000000, -0.0005710800000000 ] - [ 0.0044442400000000, 0.0027254200000000, -0.0159289000000000 ] - [ -0.0005390600000000, 0.0024744400000000, -0.0011610700000000 ] - [ -0.0008275800000000, -0.0030694200000000, 0.0020557700000000 ] - [ 0.0014225400000000, -0.0013867700000000, 0.0010332200000000 ] - [ 0.0100328000000000, -0.0067052500000000, 0.0013677400000000 ] - [ -0.0100564400000000, -0.0107246300000000, -0.0014642200000000 ] - [ -0.0080288500000000, -0.0067118700000000, 0.0009964800000000 ] - [ 0.0169887000000000, -0.0107173800000000, -0.0028563000000000 ] - [ 0.0004532300000000, -0.0007196000000000, 0.0014335000000000 ] - [ -0.0005234700000000, -0.0010158400000000, -0.0013493800000000 ] - [ 0.0003830700000000, -0.0007320000000000, -0.0015954800000000 ] - [ -0.0005592300000000, -0.0010227000000000, 0.0011286300000000 ] - [ 0.0009818300000000, -0.0028376100000000, 0.0019240400000000 ] - [ -0.0011261900000000, -0.0014399800000000, 0.0006621200000000 ] - [ -0.0048523800000000, 0.0014261700000000, -0.0132619600000000 ] - [ 0.0010779900000000, 0.0037957100000000, -0.0013813900000000 ] - [ 0.0006446500000000, -0.0015936300000000, -0.0006478900000000 ] - [ -0.0008163500000000, -0.0028803500000000, -0.0032174400000000 ] - [ -0.0000481200000000, 0.0026340500000000, 0.0005466100000000 ] - [ 0.0031615200000000, 0.0061484900000000, 0.0220517200000000 ] - [ 0.0014230900000000, 0.0085770200000000, 0.0018705800000000 ] - [ -0.0022960200000000, 0.0020445300000000, 0.0006607700000000 ] - [ 0.0056887600000000, -0.0435227400000000, 0.0087642400000000 ] - [ 0.0016670700000000, -0.0019813600000000, -0.0003653600000000 ] - [ -0.0001173600000000, 0.0007543500000000, 0.0000672300000000 ] - [ -0.0004671600000000, 0.0006019500000000, -0.0004895900000000 ] - [ 0.0004126000000000, -0.0014564400000000, 0.0004836700000000 ] - [ 0.0003289200000000, -0.0006827000000000, 0.0021676100000000 ] - [ 0.0016232300000000, 0.0021327500000000, -0.0021058100000000 ] - [ -0.0007107500000000, 0.0003695200000000, -0.0015970400000000 ] - [ -0.0032127400000000, 0.0013550800000000, 0.0043196900000000 ] - [ 0.0019885800000000, 0.0016972700000000, 0.0021254500000000 ] - [ 0.0008069600000000, 0.0019639500000000, 0.0021531400000000 ] - [ 0.0001437700000000, 0.0002441900000000, -0.0000921300000000 ] - [ 0.0014763500000000, 0.0013847900000000, -0.0031750800000000 ] - [ -0.0006731800000000, -0.0000120200000000, 0.0003804200000000 ] - [ -0.0019672600000000, -0.0133427500000000, -0.0001949500000000 ] - [ -0.0001876000000000, -0.0009680500000000, -0.0002707400000000 ] - [ 0.0012251000000000, 0.0027761000000000, -0.0003732500000000 ] - [ 0.0009701400000000, 0.0016808100000000, -0.0001399700000000 ] - [ -0.0009875200000000, -0.0024235700000000, 0.0000453600000000 ] - [ -0.0006857000000000, -0.0025205600000000, -0.0000796400000000 ] - [ 0.0008175600000000, 0.0020684700000000, -0.0001942100000000 ] - [ 0.0009149900000000, 0.0022590600000000, -0.0001163800000000 ] - [ -0.0008397700000000, 0.0020388900000000, -0.0035448700000000 ] - [ -0.0001868100000000, 0.0003596300000000, 0.0003012900000000 ] - [ -0.0004368100000000, 0.0019929300000000, 0.0029195700000000 ] - [ 0.0000371500000000, 0.0005573100000000, -0.0000549400000000 ] - [ -0.0027093600000000, 0.0020416800000000, 0.0022791700000000 ] - [ 0.0009276200000000, 0.0009723900000000, 0.0023492400000000 ] - [ 0.0008892800000000, 0.0006657600000000, -0.0014133600000000 ] - [ -0.0026171700000000, 0.0022200700000000, -0.0035340200000000 ] - [ 0.0034870900000000, -0.0188100700000000, 0.0009895900000000 ] - [ 0.0032151500000000, -0.0014573700000000, 0.0006613500000000 ] - [ 0.0009438600000000, 0.0049443500000000, -0.0005736200000000 ] - [ -0.0028642700000000, 0.0024914300000000, -0.0008282200000000 ] - [ 0.0004256700000000, -0.0010161300000000, -0.0018235800000000 ] - [ 0.0009589500000000, -0.0012544000000000, -0.0001888800000000 ] - [ -0.0002318800000000, 0.0002932600000000, 0.0005686600000000 ] - [ -0.0000564400000000, 0.0004294200000000, -0.0000254600000000 ] - [ -0.0006863000000000, 0.0043410500000000, -0.0007343700000000 ] - [ 0.0015679700000000, 0.0019802300000000, -0.0004505700000000 ] - [ 0.0018166100000000, -0.0136432800000000, 0.0007712500000000 ] - [ -0.0026034000000000, -0.0038265500000000, 0.0010426500000000 ] - [ -0.0000031600000000, 0.0004990900000000, 0.0002117600000000 ] - [ 0.0001373200000000, 0.0004000200000000, 0.0008994700000000 ] - [ -0.0008752600000000, -0.0014502100000000, 0.0002704800000000 ] - [ -0.0001285800000000, -0.0013870000000000, -0.0025690700000000 ] - [ -0.0032641600000000, -0.0030778300000000, -0.0016258500000000 ] - [ -0.0131253400000000, -0.0162833100000000, 0.0022726400000000 ] - [ 0.0013194700000000, 0.0026697100000000, 0.0005752100000000 ] - [ 0.0009539500000000, 0.0048231100000000, 0.0007449000000000 ] - [ -0.0007345000000000, -0.0012908500000000, 0.0001221200000000 ] - [ 0.0000311400000000, -0.0011220000000000, 0.0025614100000000 ] - [ 0.0002577000000000, 0.0006905000000000, -0.0003640400000000 ] - [ 0.0002762800000000, 0.0008967600000000, -0.0007120800000000 ] - [ 0.0006882400000000, -0.0029208600000000, -0.0002017700000000 ] - [ 0.0016231300000000, -0.0020295000000000, -0.0011019800000000 ] - [ -0.0005394000000000, 0.0020086200000000, -0.0002413300000000 ] - [ -0.0008284100000000, 0.0018615900000000, 0.0001451700000000 ] - [ 0.0001609100000000, -0.0011899800000000, -0.0000455100000000 ] - [ 0.0023032500000000, -0.0165342400000000, -0.0020144400000000 ] - [ -0.0008374600000000, 0.0018576400000000, -0.0003260600000000 ] - [ -0.0007322900000000, 0.0036427300000000, -0.0002882600000000 ]- atom: 33 displacement: [ -0.0051023918475562, 0.0000000000000000, 0.0086003254260517 ] forces: - [ 0.0006313300000000, -0.0007451800000000, -0.0004466900000000 ] - [ 0.0000122400000000, 0.0004630000000000, -0.0005160700000000 ] - [ -0.0023747800000000, 0.0086495700000000, 0.0059139400000000 ] - [ 0.0001079700000000, 0.0004020100000000, -0.0004249300000000 ] - [ -0.0001211900000000, 0.0011239600000000, -0.0001453800000000 ] - [ 0.0003439000000000, 0.0003124100000000, -0.0005853200000000 ] - [ -0.0014990200000000, -0.0013089400000000, 0.0012752000000000 ] - [ 0.0007305100000000, 0.0002551900000000, -0.0005132900000000 ] - [ 0.0048326200000000, -0.0035689800000000, 0.0036786200000000 ] - [ -0.0013913500000000, 0.0001481500000000, 0.0008917800000000 ] - [ 0.0002318200000000, 0.0007335000000000, 0.0002428100000000 ] - [ -0.0006417900000000, 0.0004475100000000, 0.0005921500000000 ] - [ -0.0015337100000000, 0.0004653500000000, 0.0008772700000000 ] - [ 0.0052447600000000, 0.0029411200000000, 0.0007319700000000 ] - [ -0.0005550100000000, 0.0002406800000000, 0.0006143100000000 ] - [ -0.0001051100000000, 0.0000255300000000, 0.0002610400000000 ] - [ 0.0029645400000000, 0.0030107600000000, -0.0030461400000000 ] - [ -0.0006107300000000, -0.0005849500000000, -0.0006417700000000 ] - [ 0.0023541800000000, -0.0053582300000000, -0.0032917100000000 ] - [ -0.0001685100000000, -0.0001270700000000, -0.0007836700000000 ] - [ -0.0003401900000000, -0.0008119100000000, 0.0004354200000000 ] - [ 0.0007361900000000, -0.0002947700000000, -0.0003242200000000 ] - [ -0.0000739800000000, -0.0002873600000000, 0.0001544500000000 ] - [ 0.0008243500000000, -0.0005394800000000, -0.0000330800000000 ] - [ -0.0102480100000000, -0.0002154900000000, -0.0043196200000000 ] - [ -0.0057533300000000, 0.0006663900000000, -0.0011692900000000 ] - [ -0.0004223800000000, -0.0003147700000000, 0.0002090100000000 ] - [ -0.0003184900000000, -0.0008912200000000, 0.0001527900000000 ] - [ -0.0003718000000000, -0.0002835200000000, 0.0023108200000000 ] - [ -0.0001558500000000, -0.0004678900000000, 0.0024723600000000 ] - [ -0.0002444100000000, -0.0003831100000000, 0.0007572100000000 ] - [ -0.0002125600000000, -0.0003197500000000, 0.0007130600000000 ] - [ 0.0876660100000000, 0.0099305900000000, -0.1329001600000000 ] - [ -0.0039085100000000, -0.0005227000000000, -0.0005685000000000 ] - [ 0.0023723400000000, -0.0010298200000000, -0.0016084400000000 ] - [ -0.0018618100000000, -0.0008889900000000, -0.0006734200000000 ] - [ -0.0034347800000000, -0.0003218800000000, 0.0061456400000000 ] - [ 0.0032205700000000, -0.0003595300000000, 0.0034880900000000 ] - [ -0.0010570900000000, -0.0005941800000000, 0.0020622100000000 ] - [ 0.0011439100000000, -0.0007992600000000, 0.0007884700000000 ] - [ -0.0162624100000000, -0.0155415700000000, 0.0244281800000000 ] - [ 0.0004484400000000, -0.0001789800000000, -0.0011179300000000 ] - [ 0.0000250500000000, 0.0027532500000000, 0.0004492600000000 ] - [ -0.0001024800000000, 0.0007073700000000, -0.0001051000000000 ] - [ -0.0180668200000000, 0.0154848500000000, 0.0229283500000000 ] - [ 0.0007488000000000, 0.0016790900000000, -0.0009370200000000 ] - [ -0.0004006600000000, -0.0012331700000000, 0.0002236000000000 ] - [ 0.0005328200000000, 0.0002158300000000, 0.0002772300000000 ] - [ -0.0071457100000000, 0.0044126600000000, -0.0023589900000000 ] - [ -0.0051713000000000, -0.0117425300000000, -0.0066457200000000 ] - [ -0.0047374700000000, -0.0045099400000000, -0.0009208200000000 ] - [ -0.0015043400000000, 0.0032777800000000, -0.0045096800000000 ] - [ 0.0009751100000000, -0.0021203400000000, 0.0031788300000000 ] - [ -0.0001470500000000, 0.0007098500000000, 0.0034878400000000 ] - [ 0.0004584600000000, 0.0004500700000000, 0.0028669800000000 ] - [ -0.0009062200000000, -0.0014386000000000, 0.0030435700000000 ] - [ 0.0029550900000000, -0.0006148100000000, -0.0023305200000000 ] - [ -0.0032178700000000, -0.0006052000000000, 0.0015646800000000 ] - [ 0.0158538200000000, 0.0095249400000000, -0.0027910200000000 ] - [ -0.0043018500000000, 0.0022948600000000, 0.0014327900000000 ] - [ -0.0020329600000000, 0.0014330700000000, 0.0010994100000000 ] - [ 0.0029021100000000, 0.0028783800000000, -0.0011858500000000 ] - [ -0.0026205000000000, 0.0000582900000000, 0.0010226100000000 ] - [ 0.0131701100000000, -0.0168015800000000, 0.0090823100000000 ] - [ -0.0037240200000000, 0.0007178600000000, 0.0030247200000000 ] - [ 0.0026498000000000, -0.0013614900000000, 0.0000369400000000 ] - [ -0.0056002400000000, -0.0078260900000000, 0.0174094300000000 ] - [ 0.0016933800000000, -0.0008725700000000, 0.0004368300000000 ] - [ 0.0011765400000000, -0.0004474600000000, -0.0014971200000000 ] - [ -0.0011457300000000, 0.0005175300000000, -0.0002287300000000 ] - [ 0.0011455700000000, -0.0006920600000000, -0.0016595700000000 ] - [ -0.0011309900000000, -0.0001332200000000, -0.0009072100000000 ] - [ 0.0031293400000000, 0.0059841500000000, -0.0002857800000000 ] - [ -0.0001725300000000, -0.0001884900000000, 0.0020338300000000 ] - [ 0.0032435700000000, -0.0040251000000000, -0.0000734800000000 ] - [ -0.0016996300000000, -0.0004807400000000, 0.0031667700000000 ] - [ -0.0014942700000000, -0.0044389800000000, -0.0024677700000000 ] - [ 0.0004014300000000, 0.0005093300000000, -0.0010351900000000 ] - [ 0.0010483000000000, 0.0039395000000000, -0.0023330600000000 ] - [ 0.0002085800000000, 0.0004958700000000, -0.0008910500000000 ] - [ -0.0080152100000000, 0.0002042600000000, 0.0133153800000000 ] - [ 0.0017859900000000, 0.0008247300000000, 0.0001352000000000 ] - [ -0.0008370100000000, 0.0004670100000000, 0.0009351600000000 ] - [ 0.0012834800000000, 0.0009212900000000, 0.0000862100000000 ] - [ 0.0047936900000000, 0.0023052400000000, -0.0039509400000000 ] - [ -0.0044613800000000, -0.0000328200000000, -0.0012183000000000 ] - [ 0.0010437500000000, 0.0003389400000000, -0.0010417600000000 ] - [ -0.0003638300000000, 0.0004062900000000, -0.0003202300000000 ] - [ -0.0032984000000000, 0.0059960900000000, -0.0023754900000000 ] - [ 0.0007676600000000, 0.0002744100000000, -0.0010771600000000 ] - [ -0.0014532200000000, -0.0031245700000000, -0.0012956900000000 ] - [ 0.0007688100000000, -0.0000473700000000, -0.0010054500000000 ] - [ 0.0036404400000000, -0.0024453600000000, -0.0003694300000000 ] - [ -0.0023447700000000, -0.0003907000000000, 0.0030182500000000 ] - [ 0.0008902300000000, 0.0010875100000000, -0.0002926300000000 ] - [ -0.0028327700000000, 0.0024135600000000, 0.0023097100000000 ] - [ -0.0153567900000000, 0.0053956400000000, 0.0148133700000000 ] - [ 0.0041856100000000, -0.0004746100000000, 0.0014513500000000 ] - [ -0.0003509400000000, 0.0009983600000000, 0.0002096400000000 ] - [ 0.0004015300000000, -0.0002764800000000, 0.0003617000000000 ] - [ 0.0015181700000000, -0.0000672500000000, -0.0051993300000000 ] - [ -0.0008679800000000, -0.0005129000000000, -0.0014214000000000 ] - [ 0.0006478500000000, -0.0007719600000000, -0.0011273300000000 ] - [ -0.0001869000000000, -0.0000755400000000, -0.0006037100000000 ] - [ -0.0011126900000000, -0.0028176900000000, 0.0019523400000000 ] - [ 0.0029390600000000, 0.0016495100000000, -0.0002291100000000 ] - [ -0.0021036400000000, 0.0047140800000000, 0.0144171800000000 ] - [ 0.0022080000000000, -0.0017805500000000, 0.0010386600000000 ] - [ 0.0003290400000000, 0.0001863300000000, -0.0010922900000000 ] - [ -0.0012174600000000, -0.0009217600000000, -0.0002866300000000 ] - [ 0.0008738500000000, -0.0006955500000000, -0.0021556200000000 ] - [ -0.0012545600000000, 0.0000262800000000, -0.0022868700000000 ] - [ 0.0038708700000000, 0.0001861700000000, 0.0015334300000000 ] - [ -0.0306110100000000, -0.0088219000000000, 0.0180138900000000 ] - [ 0.0009266900000000, 0.0007726900000000, 0.0006849000000000 ] - [ -0.0006748000000000, -0.0005118500000000, 0.0009952800000000 ] - [ -0.0013919500000000, -0.0005305900000000, -0.0016257000000000 ] - [ 0.0017772400000000, -0.0003606500000000, -0.0054916200000000 ] - [ -0.0004859100000000, -0.0005533900000000, -0.0008109500000000 ] - [ 0.0005057300000000, 0.0003901500000000, -0.0012225300000000 ] - [ -0.0049538900000000, 0.0007587700000000, -0.0013712700000000 ] - [ 0.0047671700000000, -0.0018963700000000, -0.0040570000000000 ] - [ -0.0006616100000000, 0.0004656500000000, -0.0003243900000000 ] - [ 0.0006008100000000, 0.0001744900000000, -0.0011547700000000 ] - [ 0.0012175900000000, -0.0000990300000000, 0.0002042300000000 ] - [ -0.0037945200000000, 0.0042455600000000, 0.0174439400000000 ] - [ 0.0003434000000000, -0.0000507400000000, 0.0001586400000000 ] - [ -0.0006495100000000, 0.0004683000000000, 0.0006396000000000 ]- atom: 33 displacement: [ 0.0051023918475562, 0.0000000000000000, -0.0086003254260517 ] forces: - [ -0.0000786700000000, 0.0015108900000000, -0.0004735800000000 ] - [ 0.0005360900000000, 0.0003102500000000, -0.0004057900000000 ] - [ 0.0029087800000000, -0.0077737900000000, -0.0067594900000000 ] - [ 0.0004345500000000, 0.0003713500000000, -0.0004942300000000 ] - [ 0.0006701800000000, -0.0003543200000000, -0.0007746000000000 ] - [ 0.0002031400000000, 0.0004595200000000, -0.0003343500000000 ] - [ 0.0020547900000000, 0.0021008300000000, -0.0022008400000000 ] - [ -0.0001790000000000, 0.0005209700000000, -0.0004045500000000 ] - [ -0.0053375900000000, 0.0043162800000000, -0.0027421800000000 ] - [ 0.0008355900000000, 0.0006205400000000, 0.0000269500000000 ] - [ -0.0007763100000000, 0.0000367000000000, 0.0006757900000000 ] - [ 0.0000907700000000, 0.0003232200000000, 0.0003248000000000 ] - [ 0.0009906700000000, 0.0003040900000000, 0.0000469400000000 ] - [ -0.0058080200000000, -0.0021715700000000, 0.0001862500000000 ] - [ 0.0000075400000000, 0.0005274800000000, 0.0003110200000000 ] - [ -0.0004415900000000, 0.0007396700000000, 0.0006646600000000 ] - [ -0.0024255000000000, -0.0037529500000000, 0.0021361100000000 ] - [ 0.0011567800000000, -0.0001863200000000, -0.0002760300000000 ] - [ -0.0018459400000000, 0.0045173900000000, 0.0024086100000000 ] - [ 0.0007171400000000, -0.0006419700000000, -0.0001358600000000 ] - [ 0.0008870200000000, 0.0000382100000000, -0.0013552100000000 ] - [ -0.0001869700000000, -0.0004734000000000, -0.0005950500000000 ] - [ 0.0006218300000000, -0.0004809700000000, -0.0010730500000000 ] - [ -0.0002770200000000, -0.0002311900000000, -0.0008839600000000 ] - [ 0.0097030300000000, -0.0005398400000000, 0.0053140500000000 ] - [ 0.0051727600000000, -0.0014286100000000, 0.0020578300000000 ] - [ -0.0001253800000000, -0.0004647700000000, 0.0007101200000000 ] - [ -0.0002277200000000, 0.0001118800000000, 0.0007640900000000 ] - [ -0.0001712500000000, -0.0004851500000000, -0.0013876200000000 ] - [ -0.0003960300000000, -0.0003043000000000, -0.0015462200000000 ] - [ -0.0003028800000000, -0.0003926800000000, 0.0001651100000000 ] - [ -0.0003361100000000, -0.0004538700000000, 0.0002054100000000 ] - [ -0.0867635000000000, -0.0097242100000000, 0.1331436100000000 ] - [ 0.0040394700000000, -0.0007303000000000, 0.0008427800000000 ] - [ -0.0022262600000000, -0.0002631400000000, 0.0018744200000000 ] - [ 0.0019936200000000, -0.0003834200000000, 0.0009477700000000 ] - [ 0.0035740200000000, -0.0009289600000000, -0.0058620400000000 ] - [ -0.0030718500000000, -0.0008924400000000, -0.0032077900000000 ] - [ 0.0011967900000000, -0.0006730900000000, -0.0017824500000000 ] - [ -0.0010010400000000, -0.0004709000000000, -0.0005107700000000 ] - [ 0.0162074600000000, 0.0165495100000000, -0.0238030300000000 ] - [ -0.0003128800000000, 0.0014427400000000, 0.0013848800000000 ] - [ 0.0001245800000000, -0.0014847200000000, -0.0001907200000000 ] - [ 0.0002327000000000, 0.0005491000000000, 0.0003677400000000 ] - [ 0.0183771400000000, -0.0144323900000000, -0.0229437000000000 ] - [ -0.0006052600000000, -0.0004128900000000, 0.0012144000000000 ] - [ 0.0005335100000000, 0.0024879700000000, 0.0000797100000000 ] - [ -0.0003808900000000, 0.0010388000000000, 0.0000089400000000 ] - [ 0.0070021500000000, -0.0056887800000000, 0.0021057600000000 ] - [ 0.0050181000000000, 0.0104330400000000, 0.0063207700000000 ] - [ 0.0045402600000000, 0.0032058600000000, 0.0006549900000000 ] - [ 0.0014641300000000, -0.0045697800000000, 0.0041732700000000 ] - [ -0.0011030000000000, 0.0008523700000000, -0.0034369100000000 ] - [ -0.0000039400000000, -0.0019746100000000, -0.0037702900000000 ] - [ -0.0005900300000000, -0.0017113500000000, -0.0031377400000000 ] - [ 0.0007509800000000, 0.0001763500000000, -0.0033159900000000 ] - [ -0.0030789000000000, 0.0018611000000000, 0.0020400000000000 ] - [ 0.0030550800000000, 0.0018543500000000, -0.0018415000000000 ] - [ -0.0159158900000000, -0.0082265400000000, 0.0024185900000000 ] - [ 0.0041341500000000, -0.0010139200000000, -0.0017182800000000 ] - [ 0.0018975100000000, -0.0001792700000000, -0.0013624800000000 ] - [ -0.0030516600000000, -0.0016327800000000, 0.0009195800000000 ] - [ 0.0024906300000000, 0.0012183900000000, -0.0012825400000000 ] - [ -0.0134232300000000, 0.0181750200000000, -0.0093348300000000 ] - [ 0.0038030200000000, -0.0011281100000000, -0.0027131800000000 ] - [ -0.0025496600000000, 0.0009461000000000, 0.0002646600000000 ] - [ 0.0055418800000000, 0.0074902300000000, -0.0170578200000000 ] - [ -0.0015882800000000, 0.0004430500000000, -0.0001332900000000 ] - [ -0.0010871700000000, 0.0000397800000000, 0.0018105800000000 ] - [ 0.0012254900000000, -0.0009253400000000, 0.0005418700000000 ] - [ -0.0010516400000000, 0.0002665400000000, 0.0019717100000000 ] - [ 0.0012164300000000, -0.0002802600000000, 0.0012289600000000 ] - [ -0.0030199400000000, -0.0055146300000000, 0.0006051200000000 ] - [ 0.0002595600000000, 0.0006037000000000, -0.0017122400000000 ] - [ -0.0031347200000000, 0.0043918700000000, 0.0004078500000000 ] - [ 0.0017891900000000, 0.0008999500000000, -0.0028218600000000 ] - [ 0.0015989000000000, 0.0048803600000000, 0.0027864800000000 ] - [ -0.0003147000000000, -0.0000938600000000, 0.0013425200000000 ] - [ -0.0009478400000000, -0.0035460000000000, 0.0026457900000000 ] - [ -0.0001290600000000, -0.0000855300000000, 0.0012016400000000 ] - [ 0.0084666900000000, 0.0007579200000000, -0.0121967000000000 ] - [ -0.0012790900000000, 0.0000243300000000, -0.0004005500000000 ] - [ 0.0013286100000000, 0.0003898400000000, -0.0011958300000000 ] - [ -0.0007786500000000, -0.0000628700000000, -0.0003518500000000 ] - [ -0.0043246300000000, -0.0014648800000000, 0.0036871600000000 ] - [ 0.0049537300000000, 0.0008724400000000, 0.0009463000000000 ] - [ -0.0005473300000000, 0.0005194500000000, 0.0007642900000000 ] - [ 0.0008599700000000, 0.0004525900000000, 0.0000452000000000 ] - [ 0.0027765300000000, -0.0051009100000000, 0.0026317600000000 ] - [ -0.0012550800000000, 0.0005773900000000, 0.0013509700000000 ] - [ 0.0009433700000000, 0.0039617800000000, 0.0015680400000000 ] - [ -0.0012534000000000, 0.0008936400000000, 0.0012783400000000 ] - [ -0.0041531500000000, 0.0033184000000000, 0.0006326000000000 ] - [ 0.0018496000000000, 0.0012450700000000, -0.0027424200000000 ] - [ -0.0013840000000000, -0.0002426000000000, 0.0005445200000000 ] - [ 0.0023221500000000, -0.0015552400000000, -0.0020625000000000 ] - [ 0.0164144600000000, -0.0068311300000000, -0.0151731800000000 ] - [ -0.0036808400000000, -0.0003769000000000, -0.0017183500000000 ] - [ 0.0008509200000000, -0.0018190600000000, -0.0004919700000000 ] - [ 0.0000768500000000, -0.0005565000000000, -0.0006389400000000 ] - [ -0.0010249200000000, -0.0007787500000000, 0.0048984800000000 ] - [ 0.0013672600000000, -0.0003428500000000, 0.0011475800000000 ] - [ -0.0001547200000000, -0.0000788200000000, 0.0008557900000000 ] - [ 0.0006843900000000, -0.0007724100000000, 0.0003342600000000 ] - [ 0.0006166100000000, 0.0019669000000000, -0.0016724700000000 ] - [ -0.0034246000000000, -0.0024895900000000, 0.0005074900000000 ] - [ 0.0018795400000000, -0.0054156000000000, -0.0141815400000000 ] - [ -0.0027059400000000, 0.0009031400000000, -0.0007484300000000 ] - [ -0.0008244700000000, -0.0010312300000000, 0.0013583400000000 ] - [ 0.0007271300000000, 0.0000745600000000, 0.0005567600000000 ] - [ -0.0013772400000000, -0.0001650200000000, 0.0024217600000000 ] - [ 0.0007642000000000, -0.0008779300000000, 0.0025406500000000 ] - [ -0.0039511500000000, -0.0006048900000000, -0.0018465600000000 ] - [ 0.0293630200000000, 0.0077635200000000, -0.0181728000000000 ] - [ -0.0010011300000000, -0.0011625700000000, -0.0009848100000000 ] - [ 0.0005827600000000, 0.0001219700000000, -0.0012884200000000 ] - [ 0.0012963400000000, 0.0001099300000000, 0.0013097000000000 ] - [ -0.0018551900000000, -0.0000515100000000, 0.0051900100000000 ] - [ 0.0003961900000000, 0.0001402400000000, 0.0004916100000000 ] - [ -0.0005920600000000, -0.0008025100000000, 0.0009026800000000 ] - [ 0.0048497100000000, -0.0003536800000000, 0.0010570400000000 ] - [ -0.0048163100000000, 0.0022880000000000, 0.0037261100000000 ] - [ 0.0005695100000000, -0.0000455500000000, 0.0000116200000000 ] - [ -0.0006881800000000, 0.0002438800000000, 0.0008408500000000 ] - [ -0.0013083900000000, 0.0005089400000000, -0.0005233100000000 ] - [ 0.0035221700000000, -0.0040953600000000, -0.0192874300000000 ] - [ -0.0004339600000000, 0.0004722200000000, -0.0004777600000000 ] - [ 0.0005625900000000, -0.0000403500000000, -0.0009642000000000 ]- atom: 65 displacement: [ 0.0099999935739055, 0.0000000000000000, -0.0000113367477043 ] forces: - [ 0.0026769500000000, -0.0003928900000000, -0.0006681100000000 ] - [ -0.0003807000000000, 0.0004988600000000, -0.0005315200000000 ] - [ 0.0004566100000000, 0.0006887800000000, -0.0003960800000000 ] - [ 0.0000957200000000, 0.0004935600000000, -0.0004241700000000 ] - [ -0.0008477900000000, 0.0004342500000000, 0.0007234700000000 ] - [ -0.0007018600000000, -0.0005344600000000, -0.0016396300000000 ] - [ 0.0002066100000000, 0.0004359100000000, -0.0003302300000000 ] - [ 0.0002777000000000, 0.0006940400000000, -0.0005477600000000 ] - [ -0.0001325800000000, -0.0000266700000000, 0.0000696600000000 ] - [ -0.0006421900000000, 0.0005982300000000, 0.0009906600000000 ] - [ -0.0005044500000000, 0.0008709200000000, -0.0001489200000000 ] - [ -0.0003287100000000, 0.0002252500000000, 0.0006313300000000 ] - [ -0.0008904600000000, 0.0001007200000000, 0.0005452700000000 ] - [ 0.0011934400000000, 0.0014460500000000, 0.0000399200000000 ] - [ -0.0006724100000000, 0.0004484900000000, 0.0004949600000000 ] - [ 0.0007351400000000, 0.0001420400000000, 0.0004838800000000 ] - [ 0.0282415600000000, 0.0077291400000000, 0.0055214600000000 ] - [ -0.0017957600000000, -0.0007879800000000, -0.0006541400000000 ] - [ 0.0005926700000000, 0.0005906900000000, -0.0004677800000000 ] - [ 0.0000938800000000, -0.0003088700000000, -0.0004739200000000 ] - [ 0.0002248200000000, -0.0004396800000000, 0.0000777400000000 ] - [ 0.0002869600000000, -0.0004892000000000, -0.0010383300000000 ] - [ 0.0002621000000000, -0.0002954000000000, -0.0003946900000000 ] - [ 0.0003129700000000, -0.0003187100000000, -0.0005192800000000 ] - [ -0.0007531200000000, -0.0008964400000000, 0.0001963800000000 ] - [ -0.0002138500000000, 0.0011701700000000, 0.0007331900000000 ] - [ -0.0017051600000000, 0.0009695200000000, 0.0005055300000000 ] - [ -0.0011050500000000, -0.0034561600000000, 0.0012701700000000 ] - [ -0.0003575300000000, -0.0002491400000000, 0.0003789500000000 ] - [ -0.0001477700000000, -0.0003937400000000, 0.0005594400000000 ] - [ -0.0002789000000000, -0.0004006900000000, 0.0001981500000000 ] - [ -0.0001468200000000, -0.0005291000000000, 0.0008081500000000 ] - [ 0.0048333700000000, -0.0019825400000000, -0.0014091000000000 ] - [ -0.0035223900000000, 0.0017027100000000, 0.0010187400000000 ] - [ 0.0162545800000000, -0.0069519000000000, 0.0032541100000000 ] - [ -0.0036485300000000, -0.0022468400000000, -0.0001672900000000 ] - [ -0.0004669200000000, -0.0004695600000000, 0.0011315600000000 ] - [ 0.0004662300000000, -0.0001209100000000, -0.0010047100000000 ] - [ -0.0001031700000000, -0.0009971600000000, 0.0013086400000000 ] - [ -0.0001441100000000, -0.0009171500000000, -0.0013532200000000 ] - [ 0.0028462100000000, 0.0020668700000000, 0.0029449900000000 ] - [ -0.0011930900000000, -0.0000888700000000, -0.0004221400000000 ] - [ 0.0021857200000000, 0.0013929600000000, -0.0003959800000000 ] - [ -0.0011576800000000, 0.0007300200000000, -0.0001797700000000 ] - [ -0.0012390900000000, -0.0026439200000000, 0.0030695700000000 ] - [ -0.0027403200000000, 0.0025678600000000, -0.0035473900000000 ] - [ -0.0013125500000000, 0.0022072000000000, 0.0028754700000000 ] - [ -0.0003739100000000, -0.0001225400000000, -0.0003737300000000 ] - [ -0.0069946600000000, -0.0038611900000000, 0.0003049100000000 ] - [ 0.0403949000000000, -0.0128249000000000, -0.0100416900000000 ] - [ -0.0022775000000000, 0.0007317800000000, -0.0003280100000000 ] - [ 0.0011387600000000, 0.0003568900000000, -0.0001470700000000 ] - [ 0.0000100900000000, -0.0013203000000000, -0.0016449200000000 ] - [ 0.0002341600000000, -0.0005473800000000, 0.0021490600000000 ] - [ -0.0001383000000000, -0.0003312200000000, -0.0006875400000000 ] - [ -0.0000273600000000, -0.0003100400000000, 0.0005257800000000 ] - [ -0.0012596100000000, -0.0000911700000000, -0.0065557900000000 ] - [ -0.0023948100000000, -0.0010396100000000, 0.0040367700000000 ] - [ 0.0001377200000000, 0.0011201000000000, -0.0007287600000000 ] - [ -0.0002351900000000, 0.0014125800000000, 0.0005140800000000 ] - [ -0.0022466800000000, 0.0004292000000000, 0.0000433100000000 ] - [ 0.0156402100000000, -0.0016880700000000, 0.0048762700000000 ] - [ -0.0012155200000000, 0.0014208000000000, -0.0003643600000000 ] - [ 0.0013045700000000, 0.0013147500000000, -0.0000242700000000 ] - [ -0.1141258700000000, 0.0291775200000000, -0.0086427200000000 ] - [ 0.0028762700000000, -0.0006368000000000, 0.0001058100000000 ] - [ -0.0007370100000000, -0.0006409900000000, 0.0002401400000000 ] - [ 0.0012698900000000, -0.0014961800000000, 0.0003301300000000 ] - [ 0.0004581200000000, -0.0001079800000000, -0.0014687000000000 ] - [ 0.0002008100000000, 0.0001856800000000, 0.0020581300000000 ] - [ 0.0001957500000000, -0.0004434300000000, -0.0002376500000000 ] - [ 0.0000824500000000, -0.0004626400000000, 0.0004895100000000 ] - [ -0.0004452200000000, 0.0000831200000000, -0.0078808800000000 ] - [ 0.0018170800000000, 0.0014418100000000, 0.0016025200000000 ] - [ -0.0003435400000000, -0.0005149000000000, -0.0001043300000000 ] - [ 0.0002184100000000, 0.0000728700000000, 0.0005420600000000 ] - [ -0.0004853800000000, 0.0008591700000000, -0.0055213900000000 ] - [ 0.0018152000000000, 0.0010439900000000, 0.0012041400000000 ] - [ -0.0003440900000000, -0.0005710800000000, -0.0003135300000000 ] - [ 0.0002203300000000, 0.0001562600000000, 0.0004042300000000 ] - [ -0.0011688300000000, -0.0001259200000000, -0.0000256600000000 ] - [ 0.0009604800000000, 0.0003818500000000, -0.0007710100000000 ] - [ -0.0015348600000000, -0.0000197800000000, 0.0040299300000000 ] - [ 0.0015844500000000, 0.0012464100000000, -0.0005605400000000 ] - [ 0.0011456200000000, 0.0008638400000000, -0.0006512100000000 ] - [ -0.0005378100000000, -0.0010348500000000, 0.0006069600000000 ] - [ 0.0013599300000000, 0.0004551700000000, -0.0010464700000000 ] - [ -0.0004183500000000, 0.0017850500000000, 0.0017474300000000 ] - [ -0.0020317200000000, 0.0017428900000000, 0.0017396200000000 ] - [ 0.0009295000000000, 0.0000932500000000, -0.0009802200000000 ] - [ -0.0004272300000000, -0.0001764600000000, 0.0005688900000000 ] - [ 0.0001241900000000, 0.0002547300000000, -0.0001213100000000 ] - [ 0.0012013200000000, 0.0005604500000000, -0.0008687000000000 ] - [ 0.0029026500000000, -0.0032828100000000, 0.0110398400000000 ] - [ 0.0007338300000000, -0.0002452800000000, -0.0002345900000000 ] - [ -0.0008514400000000, 0.0003563200000000, 0.0001657900000000 ] - [ 0.0025734900000000, 0.0051597600000000, -0.0003337500000000 ] - [ 0.0104720600000000, -0.0089806400000000, 0.0033125800000000 ] - [ 0.0046050600000000, -0.0038805500000000, -0.0021669800000000 ] - [ 0.0001944400000000, 0.0003791900000000, 0.0000429800000000 ] - [ 0.0002418300000000, -0.0004240400000000, -0.0008704800000000 ] - [ -0.0000698400000000, -0.0003974500000000, 0.0002498700000000 ] - [ 0.0001445600000000, -0.0004940500000000, -0.0000086500000000 ] - [ 0.0002399700000000, -0.0004058700000000, -0.0000840800000000 ] - [ 0.0143762000000000, -0.0023996200000000, 0.0070987900000000 ] - [ 0.0063793400000000, 0.0050952800000000, -0.0025704400000000 ] - [ -0.0006575700000000, -0.0007462600000000, 0.0004827600000000 ] - [ -0.0002897800000000, -0.0015668100000000, -0.0001940100000000 ] - [ -0.0000527400000000, -0.0000753500000000, 0.0000850700000000 ] - [ -0.0003981500000000, -0.0002979100000000, 0.0016366100000000 ] - [ -0.0001117400000000, -0.0006075400000000, 0.0001589100000000 ] - [ -0.0005958100000000, -0.0006725300000000, 0.0001025700000000 ] - [ 0.0020805400000000, 0.0015403900000000, 0.0002989700000000 ] - [ -0.0065356400000000, -0.0076830800000000, -0.0027190400000000 ] - [ 0.0020780600000000, -0.0003648100000000, -0.0001354700000000 ] - [ -0.0065703900000000, 0.0009609800000000, -0.0002643700000000 ] - [ 0.0000782900000000, -0.0003088100000000, 0.0012336600000000 ] - [ 0.0001078800000000, 0.0001969500000000, -0.0011981300000000 ] - [ 0.0000798800000000, -0.0001954500000000, 0.0003539000000000 ] - [ 0.0001074000000000, -0.0002686500000000, -0.0011865900000000 ] - [ -0.0000206800000000, 0.0003214100000000, 0.0003506000000000 ] - [ 0.0002697000000000, -0.0005277500000000, -0.0010288800000000 ] - [ 0.0008968300000000, -0.0005392700000000, 0.0010302000000000 ] - [ -0.0007009500000000, 0.0013204400000000, -0.0008397600000000 ] - [ 0.0020288300000000, -0.0009784500000000, 0.0004205800000000 ] - [ -0.0015275700000000, 0.0010114000000000, -0.0002022200000000 ] - [ 0.0005846600000000, 0.0001767700000000, 0.0002437500000000 ] - [ -0.0034603000000000, -0.0022649500000000, -0.0054165000000000 ]- atom: 65 displacement: [ -0.0099999935739055, 0.0000000000000000, 0.0000113367477043 ] forces: - [ -0.0021338300000000, 0.0011683300000000, -0.0002142900000000 ] - [ 0.0009374600000000, 0.0002723700000000, -0.0003895500000000 ] - [ 0.0000975400000000, 0.0000786700000000, -0.0005195800000000 ] - [ 0.0004605000000000, 0.0002747000000000, -0.0004919200000000 ] - [ 0.0014038800000000, 0.0003371000000000, -0.0016289000000000 ] - [ 0.0012552600000000, 0.0013091100000000, 0.0007351900000000 ] - [ 0.0003490400000000, 0.0003332700000000, -0.0005842000000000 ] - [ 0.0002745900000000, 0.0000739800000000, -0.0003670300000000 ] - [ -0.0004219000000000, 0.0007965000000000, 0.0008446800000000 ] - [ 0.0000879000000000, 0.0001697000000000, -0.0000817900000000 ] - [ -0.0000468600000000, -0.0001043200000000, 0.0010646800000000 ] - [ -0.0002257600000000, 0.0005442100000000, 0.0002814500000000 ] - [ 0.0003377000000000, 0.0006678200000000, 0.0003693500000000 ] - [ -0.0017616200000000, -0.0006693100000000, 0.0008689100000000 ] - [ 0.0001203400000000, 0.0003203500000000, 0.0004194700000000 ] - [ -0.0012993600000000, 0.0006190700000000, 0.0004292800000000 ] - [ -0.0262306900000000, -0.0076263800000000, -0.0059842900000000 ] - [ 0.0023720100000000, 0.0000242400000000, -0.0002563600000000 ] - [ -0.0000400700000000, -0.0013653900000000, -0.0004440800000000 ] - [ 0.0004617000000000, -0.0004604200000000, -0.0004399300000000 ] - [ 0.0003309600000000, -0.0003287000000000, -0.0009957100000000 ] - [ 0.0002620900000000, -0.0002721500000000, 0.0001228400000000 ] - [ 0.0002933800000000, -0.0004747800000000, -0.0005208500000000 ] - [ 0.0002410000000000, -0.0004513400000000, -0.0003962800000000 ] - [ 0.0001991500000000, 0.0001252800000000, 0.0007188300000000 ] - [ -0.0003435000000000, -0.0019612200000000, 0.0001802700000000 ] - [ 0.0011546400000000, -0.0017280500000000, 0.0004130800000000 ] - [ 0.0005449200000000, 0.0027112800000000, -0.0003600700000000 ] - [ -0.0001970400000000, -0.0005228200000000, 0.0005368800000000 ] - [ -0.0004069800000000, -0.0003768500000000, 0.0003548500000000 ] - [ -0.0002763700000000, -0.0003691800000000, 0.0007193800000000 ] - [ -0.0004046400000000, -0.0002477600000000, 0.0001018100000000 ] - [ -0.0046982600000000, 0.0007289600000000, 0.0016960400000000 ] - [ 0.0036881400000000, -0.0029889400000000, -0.0007486100000000 ] - [ -0.0160252100000000, 0.0053843100000000, -0.0028958400000000 ] - [ 0.0038114800000000, 0.0010093900000000, 0.0004433600000000 ] - [ 0.0006134700000000, -0.0007918200000000, -0.0008640600000000 ] - [ -0.0003281900000000, -0.0011397300000000, 0.0012804600000000 ] - [ 0.0002492400000000, -0.0002556500000000, -0.0010422300000000 ] - [ 0.0002692200000000, -0.0003496300000000, 0.0016168500000000 ] - [ -0.0027225400000000, -0.0008118900000000, -0.0026856600000000 ] - [ 0.0013397500000000, 0.0013480400000000, 0.0006864300000000 ] - [ -0.0020556900000000, -0.0001410300000000, 0.0006779000000000 ] - [ 0.0013026500000000, 0.0005294800000000, 0.0004447600000000 ] - [ 0.0013943600000000, 0.0039059800000000, -0.0027850300000000 ] - [ 0.0028832300000000, -0.0013136700000000, 0.0038560000000000 ] - [ 0.0014786100000000, -0.0009589500000000, -0.0026196500000000 ] - [ 0.0005055700000000, 0.0013777900000000, 0.0006553200000000 ] - [ 0.0068436400000000, 0.0025864200000000, -0.0005761700000000 ] - [ -0.0426285600000000, 0.0127505200000000, 0.0104974800000000 ] - [ 0.0021539100000000, -0.0020011300000000, 0.0000604700000000 ] - [ -0.0012947200000000, -0.0016298900000000, -0.0001243500000000 ] - [ -0.0001553500000000, 0.0000672900000000, 0.0013783100000000 ] - [ -0.0003596000000000, -0.0006944400000000, -0.0024408900000000 ] - [ -0.0000035300000000, -0.0009328500000000, 0.0004162400000000 ] - [ -0.0001130900000000, -0.0009549300000000, -0.0008054800000000 ] - [ 0.0011333500000000, 0.0013558400000000, 0.0062602700000000 ] - [ 0.0022639800000000, 0.0023132400000000, -0.0043519500000000 ] - [ -0.0002789000000000, 0.0001321900000000, 0.0004554100000000 ] - [ 0.0000918200000000, -0.0001626500000000, -0.0007931500000000 ] - [ 0.0021109300000000, 0.0008362600000000, -0.0003073600000000 ] - [ -0.0157579300000000, 0.0029805300000000, -0.0051896600000000 ] - [ 0.0010802500000000, -0.0001717700000000, 0.0000946800000000 ] - [ -0.0014536300000000, -0.0000624600000000, -0.0002490200000000 ] - [ 0.1147350700000000, -0.0315792300000000, 0.0076319900000000 ] - [ -0.0027983200000000, 0.0002144600000000, 0.0002019800000000 ] - [ 0.0008240400000000, 0.0002301000000000, 0.0000683200000000 ] - [ -0.0011934600000000, 0.0010912400000000, -0.0000204000000000 ] - [ -0.0003775200000000, -0.0003108700000000, 0.0017946400000000 ] - [ -0.0001082200000000, -0.0006088900000000, -0.0017409600000000 ] - [ -0.0001133300000000, 0.0000278500000000, 0.0005545800000000 ] - [ 0.0000042000000000, 0.0000471800000000, -0.0001758700000000 ] - [ 0.0005774300000000, 0.0003145200000000, 0.0082539800000000 ] - [ -0.0017297200000000, -0.0010230000000000, -0.0012782400000000 ] - [ 0.0004332400000000, 0.0009404400000000, 0.0004175800000000 ] - [ -0.0001334100000000, 0.0003468600000000, -0.0002301800000000 ] - [ 0.0005314100000000, -0.0004568700000000, 0.0058273700000000 ] - [ -0.0017303700000000, -0.0006319500000000, -0.0008977600000000 ] - [ 0.0004324700000000, 0.0009973200000000, 0.0006310900000000 ] - [ -0.0001315400000000, 0.0002656500000000, -0.0000912800000000 ] - [ 0.0016735300000000, 0.0009817000000000, -0.0002404000000000 ] - [ -0.0004637400000000, 0.0004726700000000, 0.0005105500000000 ] - [ 0.0020233600000000, 0.0008833200000000, -0.0043252300000000 ] - [ -0.0010952600000000, -0.0003989700000000, 0.0003025200000000 ] - [ -0.0006530000000000, -0.0000117900000000, 0.0003840900000000 ] - [ 0.0010425400000000, 0.0018952700000000, -0.0008778500000000 ] - [ -0.0008716600000000, 0.0003895300000000, 0.0007784800000000 ] - [ 0.0009499300000000, -0.0009232900000000, -0.0020223900000000 ] - [ 0.0015328600000000, -0.0008990500000000, -0.0014808400000000 ] - [ -0.0014342200000000, 0.0007567900000000, 0.0012604100000000 ] - [ -0.0000710200000000, 0.0010339200000000, -0.0003023900000000 ] - [ -0.0006243100000000, 0.0005977700000000, 0.0003933400000000 ] - [ -0.0017039400000000, 0.0002928300000000, 0.0011293000000000 ] - [ -0.0033656100000000, 0.0041671000000000, -0.0108917200000000 ] - [ -0.0012453800000000, 0.0011043700000000, 0.0005036200000000 ] - [ 0.0003591800000000, 0.0004999400000000, 0.0001000200000000 ] - [ -0.0020860400000000, -0.0059952200000000, 0.0000635600000000 ] - [ -0.0100944200000000, 0.0082221300000000, -0.0036361800000000 ] - [ -0.0041716900000000, 0.0030739300000000, 0.0019218700000000 ] - [ 0.0003085500000000, -0.0012391200000000, -0.0003157200000000 ] - [ 0.0002570100000000, -0.0004264100000000, 0.0006073900000000 ] - [ 0.0005710300000000, -0.0004585000000000, -0.0005135800000000 ] - [ 0.0003555400000000, -0.0003548400000000, -0.0002606200000000 ] - [ 0.0002576400000000, -0.0004405700000000, -0.0001783700000000 ] - [ -0.0147508400000000, 0.0015121500000000, -0.0067496800000000 ] - [ -0.0069368400000000, -0.0060043500000000, 0.0028643700000000 ] - [ 0.0001627600000000, -0.0000978600000000, -0.0002154300000000 ] - [ -0.0002034400000000, 0.0007282700000000, 0.0004639600000000 ] - [ -0.0004453600000000, -0.0007809800000000, 0.0001804800000000 ] - [ -0.0001036300000000, -0.0005572400000000, -0.0012838500000000 ] - [ -0.0003845900000000, -0.0002440600000000, 0.0001077600000000 ] - [ 0.0001010400000000, -0.0001766900000000, 0.0001656900000000 ] - [ -0.0021743400000000, -0.0019574100000000, -0.0006093800000000 ] - [ 0.0065424700000000, 0.0073233200000000, 0.0024211900000000 ] - [ -0.0021755000000000, -0.0000623500000000, -0.0001769100000000 ] - [ 0.0065019500000000, -0.0013576700000000, -0.0000591400000000 ] - [ -0.0001657300000000, -0.0001076900000000, -0.0015563700000000 ] - [ -0.0001992700000000, -0.0006204700000000, 0.0008857500000000 ] - [ -0.0001619600000000, -0.0002180900000000, -0.0006696200000000 ] - [ -0.0001995600000000, -0.0001474700000000, 0.0008827200000000 ] - [ -0.0000655800000000, 0.0000987600000000, -0.0006625400000000 ] - [ -0.0003559900000000, 0.0009510800000000, 0.0007211900000000 ] - [ -0.0009857000000000, 0.0009552300000000, -0.0013379700000000 ] - [ 0.0006211100000000, -0.0009104300000000, 0.0005310800000000 ] - [ -0.0021253600000000, 0.0014060100000000, -0.0007449200000000 ] - [ 0.0014392900000000, -0.0006045800000000, -0.0001132400000000 ] - [ -0.0006688900000000, 0.0002375600000000, -0.0005633500000000 ] - [ 0.0033272400000000, 0.0027345600000000, 0.0051344900000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005329800000000, 0.0029039000000000, -0.0005341400000000 ] - [ 0.0005307100000000, 0.0005729800000000, -0.0005471600000000 ] - [ 0.0003161600000000, -0.0004348100000000, -0.0005499000000000 ] - [ 0.0003803100000000, 0.0001250800000000, -0.0004664700000000 ] - [ 0.0001877800000000, 0.0012719500000000, -0.0006707900000000 ] - [ 0.0004533000000000, 0.0018327000000000, -0.0000183500000000 ] - [ 0.0002770100000000, -0.0002969200000000, -0.0005342700000000 ] - [ 0.0002862100000000, -0.0001155400000000, -0.0004968200000000 ] - [ -0.0005661500000000, 0.0003294900000000, 0.0001593600000000 ] - [ 0.0000113300000000, 0.0002783400000000, 0.0001953700000000 ] - [ 0.0003176600000000, -0.0001783300000000, 0.0013391700000000 ] - [ -0.0004297600000000, 0.0004454800000000, 0.0003716100000000 ] - [ -0.0002527900000000, 0.0004008300000000, 0.0005162600000000 ] - [ 0.0003598400000000, -0.0013874100000000, 0.0022988500000000 ] - [ 0.0001534900000000, 0.0004826000000000, 0.0003891400000000 ] - [ -0.0017961400000000, -0.0006681800000000, -0.0005298700000000 ] - [ 0.0102714900000000, 0.0121978700000000, 0.0020138600000000 ] - [ 0.0014036500000000, 0.0000782400000000, -0.0004550800000000 ] - [ -0.0000444900000000, -0.0025605500000000, -0.0003913300000000 ] - [ 0.0002877700000000, -0.0006179700000000, -0.0004078400000000 ] - [ 0.0002877700000000, -0.0001515100000000, -0.0007123300000000 ] - [ 0.0001563000000000, 0.0000031800000000, -0.0001677100000000 ] - [ 0.0002537100000000, -0.0006693300000000, -0.0004562700000000 ] - [ 0.0002424600000000, -0.0006204400000000, -0.0004404600000000 ] - [ -0.0006673200000000, -0.0011472700000000, 0.0001748300000000 ] - [ 0.0004848500000000, -0.0017726300000000, 0.0005278400000000 ] - [ 0.0012231000000000, 0.0003498800000000, 0.0008247300000000 ] - [ -0.0033463100000000, 0.0001927900000000, 0.0009023000000000 ] - [ -0.0002483700000000, -0.0006470300000000, 0.0004163100000000 ] - [ -0.0002459300000000, -0.0006041500000000, 0.0006352200000000 ] - [ -0.0003074000000000, -0.0001801900000000, 0.0008073200000000 ] - [ -0.0002377600000000, -0.0001896600000000, -0.0001489800000000 ] - [ -0.0030236700000000, -0.0093959200000000, -0.0006252600000000 ] - [ 0.0016894900000000, -0.0028797300000000, -0.0002424800000000 ] - [ -0.0079652600000000, 0.0427353200000000, -0.0133637400000000 ] - [ 0.0014559300000000, 0.0011442700000000, 0.0001940100000000 ] - [ 0.0001045500000000, -0.0015895700000000, -0.0001283700000000 ] - [ -0.0000839100000000, -0.0014356900000000, 0.0008823600000000 ] - [ 0.0002399800000000, 0.0006204700000000, -0.0003213600000000 ] - [ -0.0003415300000000, -0.0001592200000000, -0.0000239900000000 ] - [ -0.0004140500000000, -0.0005392900000000, -0.0045100300000000 ] - [ 0.0004269700000000, 0.0008540400000000, 0.0000084400000000 ] - [ -0.0018712000000000, -0.0011323400000000, 0.0043780000000000 ] - [ 0.0008206900000000, 0.0005871200000000, 0.0002280800000000 ] - [ -0.0027648700000000, -0.0005050500000000, 0.0033591400000000 ] - [ 0.0023851400000000, -0.0008507900000000, 0.0023108400000000 ] - [ 0.0036235500000000, -0.0013157300000000, -0.0044190600000000 ] - [ -0.0008426100000000, 0.0004566700000000, 0.0000600700000000 ] - [ -0.0007177100000000, 0.0022503200000000, -0.0009828800000000 ] - [ -0.0100355700000000, 0.0153925200000000, 0.0038296700000000 ] - [ 0.0030899500000000, -0.0034992500000000, 0.0006212600000000 ] - [ -0.0022700100000000, -0.0056538800000000, -0.0010736100000000 ] - [ -0.0003081900000000, 0.0004523900000000, 0.0000951900000000 ] - [ 0.0004640900000000, 0.0002937500000000, 0.0003467900000000 ] - [ 0.0001517000000000, -0.0015268600000000, 0.0003958200000000 ] - [ -0.0001662200000000, -0.0017339400000000, -0.0008840100000000 ] - [ 0.0009474200000000, 0.0037507600000000, 0.0011222300000000 ] - [ 0.0009676100000000, 0.0028642100000000, -0.0019515600000000 ] - [ -0.0003250100000000, -0.0011694100000000, 0.0000064400000000 ] - [ -0.0002280000000000, -0.0010273100000000, -0.0002753400000000 ] - [ 0.0008270300000000, 0.0020262700000000, 0.0000437800000000 ] - [ -0.0018038600000000, 0.0174195100000000, 0.0036302400000000 ] - [ 0.0004135500000000, -0.0010202200000000, -0.0001510500000000 ] - [ -0.0001821500000000, -0.0028045700000000, 0.0000945700000000 ] - [ 0.0299291800000000, -0.0975535500000000, -0.0026955900000000 ] - [ -0.0003819100000000, -0.0009022600000000, 0.0000683800000000 ] - [ -0.0003938600000000, 0.0031780900000000, 0.0001138700000000 ] - [ -0.0012451200000000, 0.0013085500000000, 0.0002296500000000 ] - [ 0.0001419200000000, -0.0010358700000000, 0.0006926800000000 ] - [ 0.0004435200000000, -0.0011529200000000, -0.0004326600000000 ] - [ -0.0001930100000000, 0.0005920200000000, 0.0003086400000000 ] - [ -0.0002101800000000, 0.0004657300000000, 0.0000188600000000 ] - [ -0.0005970500000000, -0.0020246100000000, 0.0050402800000000 ] - [ -0.0007923500000000, -0.0007006400000000, 0.0003005200000000 ] - [ 0.0008230300000000, 0.0023260500000000, -0.0003015200000000 ] - [ 0.0000983500000000, 0.0007263200000000, -0.0004469900000000 ] - [ 0.0001358300000000, -0.0020331800000000, -0.0024878400000000 ] - [ -0.0011859300000000, -0.0006990300000000, -0.0003242600000000 ] - [ 0.0007706300000000, 0.0023274700000000, 0.0007845500000000 ] - [ 0.0001810300000000, 0.0007270600000000, 0.0000444600000000 ] - [ 0.0012859700000000, 0.0017773100000000, 0.0008465100000000 ] - [ 0.0001095900000000, 0.0009070000000000, 0.0002317500000000 ] - [ 0.0001723300000000, -0.0012624300000000, -0.0070624700000000 ] - [ -0.0005092600000000, -0.0003677600000000, 0.0001085800000000 ] - [ 0.0006512900000000, 0.0013276000000000, -0.0002829500000000 ] - [ 0.0003205200000000, 0.0018211800000000, -0.0007869800000000 ] - [ -0.0009611400000000, -0.0009217400000000, 0.0004477100000000 ] - [ 0.0017045900000000, -0.0005515300000000, 0.0009182300000000 ] - [ 0.0009967300000000, -0.0010226400000000, 0.0012496200000000 ] - [ -0.0006418200000000, 0.0002857100000000, 0.0002881300000000 ] - [ -0.0006851800000000, 0.0018659600000000, -0.0005366500000000 ] - [ -0.0005076900000000, 0.0007700500000000, 0.0003442000000000 ] - [ 0.0003236800000000, -0.0003681200000000, 0.0000662900000000 ] - [ -0.0052387100000000, -0.0009705800000000, -0.0080376800000000 ] - [ -0.0020180600000000, 0.0020230100000000, 0.0007611900000000 ] - [ -0.0000776600000000, 0.0016412500000000, 0.0008013200000000 ] - [ 0.0051048900000000, 0.0018504000000000, -0.0001174100000000 ] - [ -0.0052887400000000, 0.0044950800000000, -0.0019883200000000 ] - [ -0.0108693600000000, 0.0074374200000000, 0.0046907700000000 ] - [ 0.0015105200000000, -0.0006556900000000, -0.0000425400000000 ] - [ 0.0001763600000000, -0.0004036700000000, 0.0008069200000000 ] - [ 0.0001874500000000, -0.0004907000000000, -0.0003796800000000 ] - [ 0.0004070100000000, -0.0002737200000000, -0.0011017200000000 ] - [ 0.0003207900000000, -0.0001378600000000, 0.0001226000000000 ] - [ -0.0049216400000000, -0.0070456700000000, -0.0008367900000000 ] - [ -0.0030845300000000, -0.0067403900000000, 0.0011737400000000 ] - [ 0.0006964200000000, 0.0021016100000000, 0.0001133800000000 ] - [ 0.0003118000000000, 0.0014051000000000, 0.0000407400000000 ] - [ -0.0005402400000000, -0.0012732100000000, -0.0000178900000000 ] - [ -0.0005962800000000, -0.0008001800000000, 0.0020441500000000 ] - [ -0.0000575700000000, 0.0002623100000000, 0.0001360300000000 ] - [ 0.0001262600000000, 0.0002732400000000, -0.0000408800000000 ] - [ 0.0001087900000000, -0.0006084700000000, 0.0000850600000000 ] - [ -0.0012214500000000, 0.0073888900000000, 0.0039061400000000 ] - [ -0.0017872200000000, -0.0006026100000000, -0.0003916400000000 ] - [ 0.0074118500000000, 0.0073511200000000, -0.0040270400000000 ] - [ -0.0000558100000000, -0.0000518100000000, -0.0009633600000000 ] - [ 0.0000139700000000, -0.0001472900000000, -0.0008328300000000 ] - [ 0.0000610400000000, -0.0000471300000000, -0.0002814900000000 ] - [ -0.0004507800000000, -0.0001385000000000, 0.0015255800000000 ] - [ 0.0000703500000000, 0.0006599600000000, -0.0002358800000000 ] - [ -0.0007818600000000, 0.0012833500000000, 0.0005933000000000 ] - [ -0.0007876800000000, -0.0000151500000000, -0.0004481700000000 ] - [ 0.0010676600000000, -0.0011205600000000, -0.0003363200000000 ] - [ -0.0012320700000000, 0.0014120200000000, -0.0004777600000000 ] - [ 0.0007667400000000, 0.0038398600000000, -0.0019986000000000 ] - [ -0.0000721900000000, -0.0004269500000000, -0.0002985500000000 ] - [ -0.0025170800000000, 0.0068834700000000, 0.0126099800000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010894500000000, -0.0021436700000000, -0.0003522800000000 ] - [ 0.0000206700000000, 0.0001979500000000, -0.0003747600000000 ] - [ 0.0002332000000000, 0.0012093900000000, -0.0003698100000000 ] - [ 0.0001696900000000, 0.0006474500000000, -0.0004527300000000 ] - [ 0.0003723200000000, -0.0005063300000000, -0.0002483100000000 ] - [ 0.0000858500000000, -0.0010623200000000, -0.0009034000000000 ] - [ 0.0002700700000000, 0.0010723900000000, -0.0003818600000000 ] - [ 0.0002633300000000, 0.0008898800000000, -0.0004201600000000 ] - [ 0.0000151800000000, 0.0004413200000000, 0.0007540700000000 ] - [ -0.0005629200000000, 0.0004924700000000, 0.0007230500000000 ] - [ -0.0008719200000000, 0.0009519500000000, -0.0004339100000000 ] - [ -0.0001194300000000, 0.0003215300000000, 0.0005460900000000 ] - [ -0.0002988500000000, 0.0003700200000000, 0.0004016000000000 ] - [ -0.0008958800000000, 0.0021569700000000, -0.0013675900000000 ] - [ -0.0007052800000000, 0.0002839800000000, 0.0005286900000000 ] - [ 0.0012570100000000, 0.0014357400000000, 0.0014555900000000 ] - [ -0.0093023100000000, -0.0128796100000000, -0.0028259500000000 ] - [ -0.0008522300000000, -0.0008477700000000, -0.0004648700000000 ] - [ 0.0005989600000000, 0.0018109200000000, -0.0005242700000000 ] - [ 0.0002652400000000, -0.0001510100000000, -0.0005096700000000 ] - [ 0.0002645400000000, -0.0006164100000000, -0.0002042000000000 ] - [ 0.0003888600000000, -0.0007650800000000, -0.0007524500000000 ] - [ 0.0002979600000000, -0.0000990800000000, -0.0004602400000000 ] - [ 0.0003076100000000, -0.0001505300000000, -0.0004774800000000 ] - [ 0.0001146300000000, 0.0003786200000000, 0.0007423700000000 ] - [ -0.0010297700000000, 0.0010057500000000, 0.0003905100000000 ] - [ -0.0017896900000000, -0.0011380700000000, 0.0000891100000000 ] - [ 0.0028051900000000, -0.0009818600000000, 0.0000199000000000 ] - [ -0.0003033600000000, -0.0001239500000000, 0.0005007300000000 ] - [ -0.0003053300000000, -0.0001641400000000, 0.0002843700000000 ] - [ -0.0002436700000000, -0.0005935900000000, 0.0001069400000000 ] - [ -0.0003071200000000, -0.0005934400000000, 0.0010695100000000 ] - [ 0.0031465700000000, 0.0081015200000000, 0.0008919200000000 ] - [ -0.0015525000000000, 0.0016338300000000, 0.0005198600000000 ] - [ 0.0091646200000000, -0.0463058900000000, 0.0146148500000000 ] - [ -0.0013186500000000, -0.0024166400000000, 0.0000801700000000 ] - [ 0.0000395200000000, 0.0003357700000000, 0.0004012500000000 ] - [ 0.0002249400000000, 0.0001854700000000, -0.0006106100000000 ] - [ -0.0000961900000000, -0.0018915300000000, 0.0005958600000000 ] - [ 0.0004654000000000, -0.0011206200000000, 0.0002844600000000 ] - [ 0.0005597700000000, 0.0018203400000000, 0.0047735100000000 ] - [ -0.0002879100000000, 0.0004140900000000, 0.0002624800000000 ] - [ 0.0020299300000000, 0.0023994000000000, -0.0041417000000000 ] - [ -0.0006855200000000, 0.0006659100000000, 0.0000388400000000 ] - [ 0.0029009600000000, 0.0017906300000000, -0.0030645500000000 ] - [ -0.0022575400000000, 0.0021240600000000, -0.0020453000000000 ] - [ -0.0034955800000000, 0.0025707900000000, 0.0047306300000000 ] - [ 0.0009779000000000, 0.0007898000000000, 0.0002214700000000 ] - [ 0.0005820100000000, -0.0034983900000000, 0.0007063500000000 ] - [ 0.0093570000000000, -0.0164894800000000, -0.0039450600000000 ] - [ -0.0032658300000000, 0.0022552200000000, -0.0009000000000000 ] - [ 0.0021498700000000, 0.0044184100000000, 0.0008114600000000 ] - [ 0.0001626900000000, -0.0017139300000000, -0.0003722900000000 ] - [ -0.0005886500000000, -0.0015367700000000, -0.0006404500000000 ] - [ -0.0002960000000000, 0.0002656500000000, -0.0006783800000000 ] - [ 0.0000274900000000, 0.0004719500000000, 0.0006170100000000 ] - [ -0.0011022400000000, -0.0025089600000000, -0.0013895300000000 ] - [ -0.0011133000000000, -0.0016169100000000, 0.0016786000000000 ] - [ 0.0001796800000000, 0.0024404700000000, -0.0002907700000000 ] - [ 0.0000960800000000, 0.0022942100000000, -0.0000046000000000 ] - [ -0.0009713000000000, -0.0007704100000000, -0.0003183900000000 ] - [ 0.0016938800000000, -0.0161689500000000, -0.0039914400000000 ] - [ -0.0005592100000000, 0.0022895500000000, -0.0001232600000000 ] - [ 0.0000529500000000, 0.0040730200000000, -0.0003618000000000 ] - [ -0.0308363900000000, 0.0993876000000000, 0.0019241600000000 ] - [ 0.0004693100000000, 0.0004909600000000, 0.0002454600000000 ] - [ 0.0004773100000000, -0.0036036700000000, 0.0001943800000000 ] - [ 0.0013417800000000, -0.0017346700000000, 0.0000815500000000 ] - [ -0.0000619100000000, 0.0006291500000000, -0.0003771900000000 ] - [ -0.0003509700000000, 0.0007373400000000, 0.0007499800000000 ] - [ 0.0002769100000000, -0.0010115700000000, 0.0000063900000000 ] - [ 0.0002996400000000, -0.0008837200000000, 0.0002995000000000 ] - [ 0.0007076300000000, 0.0024204400000000, -0.0047551600000000 ] - [ 0.0008830300000000, 0.0011141800000000, 0.0000127900000000 ] - [ -0.0007451500000000, -0.0019198100000000, 0.0006224100000000 ] - [ -0.0000092800000000, -0.0003100800000000, 0.0007688800000000 ] - [ -0.0000893200000000, 0.0024116400000000, 0.0028272200000000 ] - [ 0.0012796300000000, 0.0011154900000000, 0.0006401800000000 ] - [ -0.0006860700000000, -0.0019198300000000, -0.0004773000000000 ] - [ -0.0000928300000000, -0.0003094100000000, 0.0002720900000000 ] - [ -0.0007910300000000, -0.0009321700000000, -0.0011111100000000 ] - [ 0.0003854800000000, -0.0000621800000000, -0.0005016400000000 ] - [ 0.0003177900000000, 0.0021580000000000, 0.0068546300000000 ] - [ 0.0010073700000000, 0.0012266000000000, -0.0003739400000000 ] - [ -0.0001571200000000, -0.0004817800000000, 0.0000128300000000 ] - [ 0.0001708200000000, -0.0009792500000000, 0.0005170100000000 ] - [ 0.0014610100000000, 0.0017863100000000, -0.0007212200000000 ] - [ -0.0011839400000000, 0.0014369500000000, -0.0011836200000000 ] - [ -0.0014955400000000, 0.0018699900000000, -0.0009846600000000 ] - [ 0.0001447800000000, 0.0005623300000000, -0.0000113600000000 ] - [ 0.0001932200000000, -0.0010202200000000, 0.0008168400000000 ] - [ 0.0000107400000000, 0.0000825400000000, -0.0000737800000000 ] - [ -0.0008246500000000, 0.0012172800000000, 0.0002015900000000 ] - [ 0.0047441200000000, 0.0017665400000000, 0.0082970400000000 ] - [ 0.0015321600000000, -0.0011828600000000, -0.0005003400000000 ] - [ -0.0004250100000000, -0.0007874900000000, -0.0005394500000000 ] - [ -0.0045834000000000, -0.0027125200000000, -0.0001559900000000 ] - [ 0.0058276700000000, -0.0053712200000000, 0.0017244200000000 ] - [ 0.0114862900000000, -0.0083735500000000, -0.0050368400000000 ] - [ -0.0010237800000000, -0.0001903700000000, -0.0002330500000000 ] - [ 0.0003207000000000, -0.0004504600000000, -0.0010754100000000 ] - [ 0.0003134000000000, -0.0003688200000000, 0.0001134400000000 ] - [ 0.0000892200000000, -0.0005743900000000, 0.0008407600000000 ] - [ 0.0001718300000000, -0.0007050500000000, -0.0003902400000000 ] - [ 0.0043783200000000, 0.0062632700000000, 0.0010790700000000 ] - [ 0.0025920100000000, 0.0058704600000000, -0.0009063600000000 ] - [ -0.0011896900000000, -0.0029638300000000, 0.0001600600000000 ] - [ -0.0008173300000000, -0.0022640400000000, 0.0002303700000000 ] - [ 0.0000446400000000, 0.0004268500000000, 0.0002889900000000 ] - [ 0.0000962100000000, -0.0000434500000000, -0.0016866400000000 ] - [ -0.0004373600000000, -0.0011182200000000, 0.0001342600000000 ] - [ -0.0006243700000000, -0.0011271000000000, 0.0003064700000000 ] - [ -0.0001940000000000, 0.0001900100000000, -0.0003987200000000 ] - [ 0.0010887800000000, -0.0077823000000000, -0.0041915500000000 ] - [ 0.0017116200000000, 0.0001957800000000, 0.0000832100000000 ] - [ -0.0075854900000000, -0.0078198900000000, 0.0037457200000000 ] - [ -0.0000305100000000, -0.0003664100000000, 0.0006533700000000 ] - [ -0.0001052600000000, -0.0002801700000000, 0.0005171500000000 ] - [ -0.0001392100000000, -0.0003616500000000, -0.0000307800000000 ] - [ 0.0003627900000000, -0.0002710600000000, -0.0018521700000000 ] - [ -0.0001514200000000, -0.0002500700000000, -0.0000746900000000 ] - [ 0.0006949800000000, -0.0008743400000000, -0.0009045800000000 ] - [ 0.0007068800000000, 0.0004365500000000, 0.0001424300000000 ] - [ -0.0011636300000000, 0.0015470600000000, 0.0000262400000000 ] - [ 0.0011544600000000, -0.0010056800000000, 0.0001651000000000 ] - [ -0.0008445400000000, -0.0034163800000000, 0.0016683900000000 ] - [ -0.0000094600000000, 0.0008470300000000, -0.0000162800000000 ] - [ 0.0024533300000000, -0.0065117100000000, -0.0130995200000000 ]- atom: 65 displacement: [ -0.0051023918475562, 0.0000000000000000, 0.0086003254260517 ] forces: - [ -0.0008854800000000, 0.0010666900000000, -0.0054287100000000 ] - [ 0.0006509600000000, 0.0003623800000000, -0.0010983700000000 ] - [ 0.0001604500000000, 0.0001621400000000, -0.0005896100000000 ] - [ 0.0003552000000000, 0.0003080900000000, -0.0006120300000000 ] - [ 0.0023013700000000, -0.0000917200000000, -0.0007948900000000 ] - [ -0.0006595900000000, 0.0006345500000000, 0.0000762400000000 ] - [ 0.0004446800000000, 0.0004705000000000, -0.0003971100000000 ] - [ 0.0001730000000000, 0.0002326300000000, -0.0003240200000000 ] - [ -0.0007434700000000, 0.0002514900000000, 0.0004762000000000 ] - [ 0.0003089600000000, 0.0002645400000000, -0.0001240700000000 ] - [ -0.0007149000000000, 0.0005234300000000, 0.0002703800000000 ] - [ -0.0000258900000000, 0.0005335600000000, 0.0002187700000000 ] - [ 0.0001363600000000, 0.0005503900000000, 0.0004741700000000 ] - [ -0.0012020000000000, 0.0015857100000000, 0.0007241900000000 ] - [ -0.0000621600000000, 0.0002672700000000, 0.0005743000000000 ] - [ -0.0013569700000000, -0.0006208600000000, 0.0007739800000000 ] - [ -0.0090440100000000, -0.0028262700000000, 0.0039012900000000 ] - [ 0.0017422100000000, -0.0001252900000000, -0.0001080600000000 ] - [ 0.0002394800000000, -0.0004468300000000, -0.0001625100000000 ] - [ 0.0003879100000000, -0.0004997500000000, -0.0003443700000000 ] - [ 0.0005877400000000, -0.0002769500000000, -0.0012328300000000 ] - [ -0.0006028500000000, 0.0004588000000000, -0.0009011700000000 ] - [ 0.0003698100000000, -0.0003856300000000, -0.0006352500000000 ] - [ 0.0001252900000000, -0.0005663600000000, -0.0005835400000000 ] - [ -0.0000707600000000, -0.0001059000000000, 0.0006654200000000 ] - [ -0.0000943100000000, -0.0015415800000000, 0.0005736900000000 ] - [ -0.0000397300000000, -0.0008239400000000, 0.0005232500000000 ] - [ 0.0010202100000000, 0.0018298300000000, 0.0008725900000000 ] - [ -0.0003393100000000, -0.0005238400000000, 0.0003017000000000 ] - [ -0.0003441900000000, -0.0001548400000000, 0.0002452300000000 ] - [ -0.0004473300000000, -0.0003209200000000, 0.0002375200000000 ] - [ 0.0002916300000000, -0.0014369100000000, -0.0002632000000000 ] - [ -0.0035520400000000, -0.0013926300000000, 0.0030993600000000 ] - [ 0.0026291700000000, -0.0022703600000000, -0.0000045000000000 ] - [ -0.0069157200000000, -0.0052312800000000, 0.0164653300000000 ] - [ 0.0023988800000000, 0.0006524800000000, 0.0008284700000000 ] - [ 0.0012700900000000, -0.0006375600000000, -0.0014760000000000 ] - [ -0.0008342000000000, -0.0003369400000000, -0.0000815100000000 ] - [ 0.0011903400000000, -0.0007171600000000, -0.0016637300000000 ] - [ -0.0027689800000000, -0.0022097000000000, -0.0019163400000000 ] - [ -0.0014673500000000, -0.0029889900000000, -0.0038518800000000 ] - [ 0.0004475900000000, 0.0011897100000000, -0.0007835500000000 ] - [ 0.0000670900000000, 0.0019515100000000, -0.0015576300000000 ] - [ 0.0004695500000000, 0.0003694200000000, -0.0010228400000000 ] - [ 0.0034687600000000, 0.0058768600000000, 0.0000125800000000 ] - [ -0.0013349600000000, 0.0013381300000000, 0.0033459900000000 ] - [ 0.0040403400000000, -0.0021181100000000, 0.0002143700000000 ] - [ -0.0014180400000000, -0.0004936900000000, 0.0012538100000000 ] - [ 0.0021991400000000, -0.0002436600000000, 0.0005640500000000 ] - [ -0.0274565200000000, 0.0082503100000000, 0.0199372400000000 ] - [ 0.0001566100000000, -0.0007055400000000, 0.0002563000000000 ] - [ -0.0000490800000000, -0.0003678600000000, 0.0013913600000000 ] - [ -0.0010969900000000, -0.0000366800000000, -0.0014148300000000 ] - [ 0.0022453700000000, 0.0016638300000000, -0.0051706300000000 ] - [ -0.0005241900000000, -0.0009640300000000, -0.0007940500000000 ] - [ 0.0003694600000000, -0.0012761600000000, -0.0012642200000000 ] - [ -0.0027642500000000, 0.0010461400000000, -0.0000284400000000 ] - [ 0.0042067500000000, 0.0023150300000000, -0.0043421200000000 ] - [ -0.0008392800000000, 0.0004482800000000, -0.0003948500000000 ] - [ 0.0006891000000000, -0.0000344200000000, -0.0010668200000000 ] - [ 0.0010812400000000, 0.0006398100000000, 0.0001583100000000 ] - [ -0.0051032200000000, 0.0033633500000000, 0.0167857300000000 ] - [ 0.0005558000000000, 0.0003670400000000, 0.0003169000000000 ] - [ -0.0009723400000000, 0.0003990100000000, 0.0004834200000000 ] - [ 0.0521424900000000, -0.0179517800000000, -0.0637981500000000 ] - [ -0.0014516600000000, -0.0000642100000000, -0.0003929600000000 ] - [ 0.0005156900000000, -0.0000172500000000, -0.0009415700000000 ] - [ -0.0004387100000000, 0.0005209400000000, -0.0005256800000000 ] - [ -0.0015668400000000, 0.0001989200000000, 0.0025802200000000 ] - [ 0.0015948000000000, -0.0009170500000000, 0.0007732600000000 ] - [ -0.0003762400000000, 0.0000443900000000, 0.0009104200000000 ] - [ 0.0003094900000000, -0.0001962000000000, 0.0005251800000000 ] - [ -0.0045864200000000, 0.0025621100000000, 0.0088608500000000 ] - [ 0.0000371600000000, -0.0000109500000000, 0.0000076800000000 ] - [ -0.0001615700000000, 0.0000388500000000, 0.0003494400000000 ] - [ 0.0001651300000000, 0.0003738500000000, 0.0002508800000000 ] - [ -0.0065905300000000, -0.0043158000000000, 0.0075688800000000 ] - [ 0.0003781900000000, -0.0003444300000000, 0.0002107500000000 ] - [ 0.0000191300000000, 0.0010025900000000, 0.0004609200000000 ] - [ 0.0002851200000000, 0.0007549000000000, 0.0003232800000000 ] - [ 0.0017496800000000, 0.0013918800000000, -0.0002931300000000 ] - [ -0.0003353500000000, 0.0003441300000000, 0.0004827900000000 ] - [ 0.0024357200000000, -0.0018444300000000, 0.0005830300000000 ] - [ -0.0011926100000000, -0.0002291300000000, 0.0005706200000000 ] - [ -0.0009927000000000, -0.0002772300000000, 0.0003955700000000 ] - [ 0.0009095100000000, 0.0005040100000000, -0.0004379900000000 ] - [ -0.0010331900000000, 0.0005076600000000, 0.0003495100000000 ] - [ 0.0054926800000000, 0.0036450900000000, -0.0003326700000000 ] - [ 0.0018020300000000, 0.0004621100000000, 0.0018878000000000 ] - [ -0.0016293900000000, 0.0006537500000000, 0.0024465800000000 ] - [ 0.0001725100000000, 0.0001580900000000, 0.0005943600000000 ] - [ -0.0006709400000000, 0.0006255000000000, 0.0007683200000000 ] - [ -0.0019835700000000, 0.0003587200000000, -0.0002407600000000 ] - [ 0.0082522000000000, -0.0038501800000000, -0.0051388200000000 ] - [ -0.0010784000000000, 0.0010138400000000, -0.0004519500000000 ] - [ 0.0003875100000000, 0.0010830300000000, -0.0008050400000000 ] - [ -0.0004266500000000, -0.0025953500000000, -0.0021784700000000 ] - [ -0.0085217600000000, 0.0069720100000000, -0.0040663500000000 ] - [ 0.0022897300000000, -0.0017069300000000, -0.0023236700000000 ] - [ 0.0000108100000000, -0.0009383200000000, -0.0011459800000000 ] - [ 0.0001066900000000, -0.0002514500000000, 0.0013322400000000 ] - [ 0.0008401700000000, -0.0015525300000000, 0.0006565900000000 ] - [ 0.0002545300000000, -0.0004204700000000, 0.0006375900000000 ] - [ 0.0002054600000000, 0.0005464300000000, 0.0007610100000000 ] - [ -0.0016629300000000, 0.0003721700000000, -0.0042707500000000 ] - [ -0.0057438000000000, -0.0047359700000000, 0.0014199800000000 ] - [ 0.0001477900000000, -0.0003807700000000, -0.0000347600000000 ] - [ -0.0006272700000000, 0.0003183300000000, 0.0003557700000000 ] - [ -0.0004724600000000, -0.0006893400000000, 0.0006895700000000 ] - [ -0.0004393500000000, 0.0000272400000000, 0.0116459600000000 ] - [ -0.0003227600000000, -0.0003515500000000, 0.0003117100000000 ] - [ 0.0000437100000000, -0.0003399300000000, 0.0002573500000000 ] - [ -0.0011166400000000, -0.0008981500000000, -0.0000515500000000 ] - [ 0.0032233200000000, 0.0069745100000000, 0.0010468300000000 ] - [ -0.0007442900000000, -0.0003376500000000, 0.0001703400000000 ] - [ 0.0011069300000000, -0.0042668200000000, -0.0002199600000000 ] - [ 0.0003344200000000, -0.0000473000000000, -0.0004177200000000 ] - [ -0.0010076900000000, -0.0018598900000000, 0.0007859100000000 ] - [ 0.0010904900000000, 0.0004810400000000, 0.0000323000000000 ] - [ -0.0010150300000000, 0.0004019800000000, 0.0007844500000000 ] - [ 0.0003801500000000, 0.0000814100000000, 0.0001532000000000 ] - [ -0.0009537700000000, 0.0012303900000000, 0.0011974200000000 ] - [ 0.0004913100000000, 0.0003341200000000, 0.0008788800000000 ] - [ -0.0002905600000000, -0.0005248300000000, 0.0011679400000000 ] - [ -0.0006038300000000, 0.0005397700000000, -0.0013297300000000 ] - [ 0.0006714900000000, -0.0017834100000000, -0.0012394900000000 ] - [ -0.0000168700000000, 0.0001014800000000, -0.0009600600000000 ] - [ -0.0028427300000000, 0.0124735100000000, 0.0008233700000000 ]- atom: 65 displacement: [ 0.0051023918475562, 0.0000000000000000, -0.0086003254260517 ] forces: - [ 0.0014121600000000, -0.0002837000000000, 0.0044866200000000 ] - [ -0.0000993700000000, 0.0004101400000000, 0.0001824500000000 ] - [ 0.0003856300000000, 0.0006100500000000, -0.0003289600000000 ] - [ 0.0001914900000000, 0.0004628700000000, -0.0003063200000000 ] - [ -0.0017679200000000, 0.0008712000000000, -0.0001256700000000 ] - [ 0.0012097300000000, 0.0001334500000000, -0.0009991200000000 ] - [ 0.0000992600000000, 0.0002989600000000, -0.0005248000000000 ] - [ 0.0003709300000000, 0.0005407200000000, -0.0005949900000000 ] - [ 0.0001971600000000, 0.0005204900000000, 0.0004426000000000 ] - [ -0.0008529900000000, 0.0005035300000000, 0.0010431400000000 ] - [ 0.0001746100000000, 0.0002448600000000, 0.0006561000000000 ] - [ -0.0005211600000000, 0.0002378400000000, 0.0007012500000000 ] - [ -0.0006828500000000, 0.0002216500000000, 0.0004425600000000 ] - [ 0.0006584900000000, -0.0008128200000000, 0.0001893000000000 ] - [ -0.0004803100000000, 0.0005034000000000, 0.0003400100000000 ] - [ 0.0008095600000000, 0.0013925900000000, 0.0001373100000000 ] - [ 0.0096025400000000, 0.0020959100000000, -0.0047365700000000 ] - [ -0.0011849400000000, -0.0006416700000000, -0.0008088400000000 ] - [ 0.0003067700000000, -0.0003328300000000, -0.0007558000000000 ] - [ 0.0001598100000000, -0.0002719300000000, -0.0005747800000000 ] - [ -0.0000429200000000, -0.0004916000000000, 0.0003109000000000 ] - [ 0.0011558700000000, -0.0012332700000000, -0.0000133800000000 ] - [ 0.0001762200000000, -0.0003847300000000, -0.0002793700000000 ] - [ 0.0004215500000000, -0.0002046100000000, -0.0003360100000000 ] - [ -0.0004753600000000, -0.0006652800000000, 0.0002531100000000 ] - [ -0.0004558700000000, 0.0007597400000000, 0.0003409500000000 ] - [ -0.0004978900000000, 0.0000471500000000, 0.0003976900000000 ] - [ -0.0015751400000000, -0.0025935000000000, 0.0000495300000000 ] - [ -0.0002097400000000, -0.0002503500000000, 0.0006159200000000 ] - [ -0.0002011100000000, -0.0006210100000000, 0.0006727300000000 ] - [ -0.0000996500000000, -0.0004543400000000, 0.0006819000000000 ] - [ -0.0008444700000000, 0.0006744300000000, 0.0011881800000000 ] - [ 0.0036824100000000, 0.0001507800000000, -0.0028133300000000 ] - [ -0.0024741200000000, 0.0009958000000000, 0.0002805100000000 ] - [ 0.0070759600000000, 0.0040036300000000, -0.0163144900000000 ] - [ -0.0022467900000000, -0.0019070000000000, -0.0005509200000000 ] - [ -0.0011331400000000, -0.0006311800000000, 0.0017490800000000 ] - [ 0.0009787100000000, -0.0009261200000000, 0.0003566400000000 ] - [ -0.0010581700000000, -0.0005342600000000, 0.0019364900000000 ] - [ 0.0029297700000000, 0.0009580500000000, 0.0022077400000000 ] - [ 0.0015871400000000, 0.0042311300000000, 0.0041233000000000 ] - [ -0.0002948400000000, 0.0000715500000000, 0.0010680200000000 ] - [ 0.0000576100000000, -0.0006954400000000, 0.0018552400000000 ] - [ -0.0003241600000000, 0.0008970900000000, 0.0013086100000000 ] - [ -0.0033410700000000, -0.0046484900000000, 0.0002364300000000 ] - [ 0.0014650800000000, -0.0000741300000000, -0.0030521400000000 ] - [ -0.0039168400000000, 0.0033876800000000, 0.0000323400000000 ] - [ 0.0015633100000000, 0.0017635900000000, -0.0009806500000000 ] - [ -0.0023070100000000, -0.0010030800000000, -0.0008485300000000 ] - [ 0.0260913400000000, -0.0088604700000000, -0.0200627500000000 ] - [ -0.0002763700000000, -0.0005701900000000, -0.0005260000000000 ] - [ -0.0001072300000000, -0.0009132200000000, -0.0016730000000000 ] - [ 0.0009552300000000, -0.0012230100000000, 0.0011435000000000 ] - [ -0.0023911900000000, -0.0029407300000000, 0.0049158900000000 ] - [ 0.0003861300000000, -0.0002994300000000, 0.0005256700000000 ] - [ -0.0005126500000000, 0.0000135500000000, 0.0009897600000000 ] - [ 0.0026371200000000, 0.0002222600000000, -0.0002108400000000 ] - [ -0.0043324800000000, -0.0010316300000000, 0.0040610900000000 ] - [ 0.0007013700000000, 0.0008095300000000, 0.0001251800000000 ] - [ -0.0008297400000000, 0.0012897400000000, 0.0007934700000000 ] - [ -0.0012192100000000, 0.0006255600000000, -0.0004353000000000 ] - [ 0.0046706700000000, -0.0023384900000000, -0.0184848800000000 ] - [ -0.0006897100000000, 0.0008886200000000, -0.0005971100000000 ] - [ 0.0008326200000000, 0.0008656200000000, -0.0007688300000000 ] - [ -0.0504580600000000, 0.0170394900000000, 0.0653986900000000 ] - [ 0.0015278900000000, -0.0003473600000000, 0.0007099000000000 ] - [ -0.0004255800000000, -0.0003930500000000, 0.0012590000000000 ] - [ 0.0005181400000000, -0.0009272000000000, 0.0008401600000000 ] - [ 0.0016601700000000, -0.0006182000000000, -0.0022641800000000 ] - [ -0.0015162800000000, 0.0005038900000000, -0.0004700800000000 ] - [ 0.0004615500000000, -0.0004563600000000, -0.0005968500000000 ] - [ -0.0002230400000000, -0.0002161800000000, -0.0002137900000000 ] - [ 0.0046357700000000, -0.0021232100000000, -0.0084684800000000 ] - [ 0.0000395000000000, 0.0004191200000000, 0.0002969500000000 ] - [ 0.0002531500000000, 0.0003828000000000, -0.0000367600000000 ] - [ -0.0000812400000000, 0.0000394400000000, 0.0000583700000000 ] - [ 0.0067485300000000, 0.0047756900000000, -0.0073177600000000 ] - [ -0.0002885100000000, 0.0007583800000000, 0.0001030200000000 ] - [ 0.0000713800000000, -0.0005906900000000, -0.0001403400000000 ] - [ -0.0001993000000000, -0.0003447200000000, -0.0000103600000000 ] - [ -0.0012473600000000, -0.0005361500000000, 0.0000169900000000 ] - [ 0.0008290500000000, 0.0005075900000000, -0.0007533600000000 ] - [ -0.0019252100000000, 0.0026790100000000, -0.0008913700000000 ] - [ 0.0016813800000000, 0.0010725700000000, -0.0008455600000000 ] - [ 0.0014906900000000, 0.0011334300000000, -0.0006654400000000 ] - [ -0.0004108400000000, 0.0003461600000000, 0.0001670500000000 ] - [ 0.0015278600000000, 0.0003404800000000, -0.0006164400000000 ] - [ -0.0050393600000000, -0.0028256600000000, 0.0000753300000000 ] - [ -0.0022873000000000, 0.0003823100000000, -0.0016230200000000 ] - [ 0.0011296300000000, 0.0002009400000000, -0.0021828300000000 ] - [ -0.0006675700000000, 0.0006993900000000, -0.0003281800000000 ] - [ 0.0001749500000000, 0.0002264700000000, -0.0004968000000000 ] - [ 0.0014928400000000, 0.0004928300000000, 0.0005223100000000 ] - [ -0.0087211800000000, 0.0046977200000000, 0.0054723200000000 ] - [ 0.0005747500000000, -0.0001622500000000, 0.0007309100000000 ] - [ -0.0008808800000000, -0.0002347500000000, 0.0010824300000000 ] - [ 0.0009015200000000, 0.0017203300000000, 0.0019226900000000 ] - [ 0.0089414100000000, -0.0077589000000000, 0.0037803900000000 ] - [ -0.0018568100000000, 0.0009034900000000, 0.0020991800000000 ] - [ 0.0004902600000000, 0.0000857800000000, 0.0008778600000000 ] - [ 0.0003916600000000, -0.0005984100000000, -0.0016015900000000 ] - [ -0.0003511600000000, 0.0007116400000000, -0.0009318100000000 ] - [ 0.0002455400000000, -0.0004283600000000, -0.0009151600000000 ] - [ 0.0002886600000000, -0.0014031900000000, -0.0010364800000000 ] - [ 0.0010888700000000, -0.0012261900000000, 0.0045283500000000 ] - [ 0.0052301500000000, 0.0038635800000000, -0.0011455600000000 ] - [ -0.0006410300000000, -0.0004668600000000, 0.0003024700000000 ] - [ 0.0001365100000000, -0.0011621900000000, -0.0000842300000000 ] - [ -0.0000194800000000, -0.0001634500000000, -0.0004174800000000 ] - [ -0.0000410600000000, -0.0008844300000000, -0.0114709200000000 ] - [ -0.0001690300000000, -0.0004990100000000, -0.0000393400000000 ] - [ -0.0005390100000000, -0.0005100800000000, 0.0000161800000000 ] - [ 0.0010173200000000, 0.0004777200000000, -0.0002682500000000 ] - [ -0.0032730500000000, -0.0073632200000000, -0.0013681200000000 ] - [ 0.0006431000000000, -0.0000767600000000, -0.0004888700000000 ] - [ -0.0011456100000000, 0.0038749400000000, -0.0001173000000000 ] - [ -0.0004222100000000, -0.0003658300000000, 0.0001017400000000 ] - [ 0.0009249500000000, 0.0014595600000000, -0.0010988300000000 ] - [ -0.0011852400000000, -0.0008974000000000, -0.0003494600000000 ] - [ 0.0009305600000000, -0.0008212900000000, -0.0010927200000000 ] - [ -0.0004688300000000, 0.0003344200000000, -0.0004699000000000 ] - [ 0.0008665600000000, -0.0008105600000000, -0.0015116800000000 ] - [ -0.0005875400000000, 0.0000804100000000, -0.0012045100000000 ] - [ 0.0002107200000000, 0.0009266100000000, -0.0014835700000000 ] - [ 0.0005163000000000, -0.0001235800000000, 0.0010119200000000 ] - [ -0.0007638400000000, 0.0021935800000000, 0.0009361800000000 ] - [ -0.0000707800000000, 0.0003131700000000, 0.0006475800000000 ] - [ 0.0027652200000000, -0.0121720900000000, -0.0010784500000000 ]- atom: 81 displacement: [ 0.0099999935739055, 0.0000000000000000, -0.0000113367477043 ] forces: - [ 0.0015982100000000, -0.0003057500000000, -0.0001020300000000 ] - [ -0.0001350300000000, 0.0004039000000000, -0.0005148000000000 ] - [ 0.0121980500000000, -0.0046646700000000, -0.0012127900000000 ] - [ -0.0012155000000000, 0.0006896700000000, -0.0006537400000000 ] - [ 0.0002883500000000, 0.0003771300000000, -0.0003093700000000 ] - [ 0.0001971400000000, 0.0002485700000000, -0.0006815000000000 ] - [ 0.0002118700000000, 0.0004978100000000, 0.0001323300000000 ] - [ 0.0002853100000000, 0.0003319200000000, -0.0009479900000000 ] - [ 0.0129066300000000, -0.0021378600000000, 0.0021423600000000 ] - [ -0.0017770200000000, 0.0001729900000000, 0.0003025500000000 ] - [ 0.0000379200000000, -0.0004761700000000, 0.0004875000000000 ] - [ -0.0007358600000000, 0.0004164600000000, 0.0005095400000000 ] - [ -0.0003596700000000, 0.0004108000000000, 0.0009045500000000 ] - [ -0.0001574300000000, 0.0006392100000000, -0.0002749500000000 ] - [ -0.0003430500000000, 0.0002227600000000, 0.0006271300000000 ] - [ -0.0002589400000000, 0.0003481300000000, 0.0003026400000000 ] - [ 0.0010489100000000, -0.0000915600000000, -0.0004513700000000 ] - [ -0.0002321100000000, -0.0003335600000000, -0.0005379900000000 ] - [ 0.0016061600000000, -0.0010950100000000, 0.0000810700000000 ] - [ -0.0002324100000000, -0.0003168000000000, -0.0005615300000000 ] - [ -0.0000029900000000, -0.0011632800000000, 0.0002676700000000 ] - [ 0.0002683000000000, 0.0000744800000000, -0.0007661200000000 ] - [ 0.0003039000000000, 0.0000037800000000, -0.0000503500000000 ] - [ -0.0003683100000000, -0.0008497600000000, -0.0010670400000000 ] - [ -0.0016587500000000, 0.0004692300000000, 0.0022674800000000 ] - [ -0.0017158500000000, 0.0001973700000000, -0.0004506500000000 ] - [ -0.0001574400000000, -0.0006014300000000, 0.0005585400000000 ] - [ -0.0004043300000000, -0.0007789800000000, 0.0002153200000000 ] - [ 0.0012444800000000, -0.0000543800000000, 0.0013982400000000 ] - [ -0.0008735600000000, -0.0003755600000000, 0.0003472500000000 ] - [ -0.0000499600000000, -0.0005450400000000, 0.0004995500000000 ] - [ -0.0004669200000000, -0.0005204500000000, 0.0003907600000000 ] - [ 0.0158608800000000, 0.0015841500000000, -0.0001253200000000 ] - [ -0.0024688000000000, -0.0001929200000000, 0.0004168000000000 ] - [ 0.0017963700000000, -0.0016067600000000, -0.0001008600000000 ] - [ -0.0017506200000000, -0.0013524700000000, 0.0002576000000000 ] - [ -0.0018670000000000, 0.0006056400000000, 0.0042798900000000 ] - [ -0.0011029200000000, 0.0003077100000000, -0.0060514200000000 ] - [ -0.0000020200000000, -0.0012021300000000, 0.0010184100000000 ] - [ 0.0000628800000000, -0.0012960400000000, -0.0005824100000000 ] - [ 0.0201928300000000, 0.0030008600000000, -0.0059885800000000 ] - [ -0.0058610400000000, 0.0036151500000000, 0.0011996100000000 ] - [ 0.0027904000000000, 0.0013439800000000, 0.0010554200000000 ] - [ -0.0021126600000000, -0.0024984600000000, -0.0009710000000000 ] - [ 0.0000950200000000, 0.0008049100000000, 0.0016206000000000 ] - [ -0.0001071700000000, 0.0013399600000000, -0.0012635400000000 ] - [ 0.0004211500000000, 0.0001487100000000, 0.0008108000000000 ] - [ -0.0001616800000000, 0.0003246900000000, -0.0005070900000000 ] - [ -0.0006005800000000, 0.0005139200000000, 0.0008707100000000 ] - [ -0.0018565900000000, -0.0030014900000000, -0.0041879000000000 ] - [ -0.0019061600000000, -0.0030978500000000, 0.0033130600000000 ] - [ -0.0004575900000000, 0.0005393100000000, -0.0027964100000000 ] - [ 0.0028341500000000, -0.0008216700000000, 0.0002047200000000 ] - [ -0.0017863000000000, -0.0003435100000000, 0.0000179000000000 ] - [ 0.0034820300000000, -0.0012188100000000, -0.0015533100000000 ] - [ -0.0017654800000000, -0.0005686300000000, 0.0000321700000000 ] - [ 0.0015297200000000, 0.0010498000000000, -0.0002012900000000 ] - [ -0.0042751200000000, -0.0011858200000000, 0.0010663400000000 ] - [ 0.0076691200000000, -0.0008780300000000, 0.0019735100000000 ] - [ -0.0051561700000000, 0.0029801900000000, -0.0002992500000000 ] - [ -0.0002058300000000, 0.0003842100000000, 0.0004555400000000 ] - [ 0.0002629200000000, 0.0002435900000000, -0.0010687200000000 ] - [ -0.0000633300000000, 0.0012575300000000, 0.0011816200000000 ] - [ -0.0000895500000000, 0.0005175200000000, -0.0013273800000000 ] - [ -0.0013743600000000, 0.0008287600000000, 0.0010563400000000 ] - [ 0.0007536000000000, -0.0003468300000000, -0.0000986500000000 ] - [ -0.0017267300000000, -0.0002942500000000, 0.0016436700000000 ] - [ 0.0013828000000000, -0.0009680800000000, -0.0007235700000000 ] - [ 0.0009417100000000, 0.0001927700000000, -0.0007515100000000 ] - [ -0.0007506300000000, -0.0001342200000000, 0.0004547300000000 ] - [ 0.0011582900000000, -0.0014204800000000, -0.0006678000000000 ] - [ -0.0006441600000000, 0.0012342800000000, 0.0058958800000000 ] - [ 0.0044234700000000, 0.0113576500000000, 0.0051521700000000 ] - [ -0.0000177900000000, -0.0010621400000000, -0.0001568600000000 ] - [ 0.0023807800000000, -0.0046245900000000, 0.0007666000000000 ] - [ 0.0103514500000000, 0.0057753600000000, -0.0039125500000000 ] - [ -0.0000623300000000, 0.0000525100000000, 0.0001011000000000 ] - [ 0.0000349000000000, 0.0001358000000000, 0.0001008100000000 ] - [ 0.0000337300000000, 0.0002808700000000, -0.0000116900000000 ] - [ -0.0002774800000000, 0.0002722600000000, 0.0006587300000000 ] - [ -0.0881234300000000, -0.0103388800000000, -0.0053591000000000 ] - [ 0.0029894100000000, 0.0008935600000000, -0.0001187900000000 ] - [ -0.0010449100000000, 0.0007641600000000, -0.0001554900000000 ] - [ 0.0020458800000000, 0.0015011800000000, -0.0002342300000000 ] - [ 0.0005611100000000, 0.0001855100000000, -0.0015870000000000 ] - [ 0.0001967600000000, 0.0001389900000000, 0.0017648100000000 ] - [ 0.0003659400000000, 0.0006396100000000, -0.0005238600000000 ] - [ 0.0003330300000000, 0.0007002600000000, 0.0002840500000000 ] - [ -0.0065483600000000, 0.0004018800000000, 0.0002669200000000 ] - [ 0.0020567300000000, -0.0005994300000000, 0.0001775000000000 ] - [ -0.0065761600000000, 0.0034941800000000, 0.0011626000000000 ] - [ 0.0020575700000000, -0.0001260400000000, 0.0001750100000000 ] - [ -0.0000014300000000, 0.0003672700000000, -0.0005496200000000 ] - [ -0.0002374400000000, 0.0003898800000000, 0.0017102000000000 ] - [ 0.0000000600000000, 0.0005241200000000, -0.0011423000000000 ] - [ -0.0002349900000000, 0.0005333800000000, 0.0009948000000000 ] - [ -0.0004552000000000, -0.0014506900000000, -0.0025971500000000 ] - [ 0.0021043500000000, -0.0008776900000000, 0.0007179400000000 ] - [ -0.0006688100000000, 0.0008959300000000, -0.0006446000000000 ] - [ 0.0007895400000000, -0.0005275700000000, 0.0002225400000000 ] - [ -0.0004309700000000, 0.0005747400000000, -0.0055233800000000 ] - [ 0.0021083700000000, -0.0016736700000000, 0.0009870400000000 ] - [ -0.0006646800000000, -0.0000742900000000, -0.0004337700000000 ] - [ 0.0007877200000000, -0.0001352300000000, 0.0004475000000000 ] - [ -0.0009372700000000, -0.0006716900000000, 0.0000994000000000 ] - [ 0.0019100200000000, 0.0007563600000000, 0.0005512400000000 ] - [ 0.0015766100000000, 0.0029426300000000, -0.0088793700000000 ] - [ 0.0011159300000000, -0.0006535800000000, 0.0009457700000000 ] - [ -0.0005701200000000, 0.0001032600000000, -0.0003019100000000 ] - [ -0.0000025300000000, -0.0003590900000000, 0.0004739800000000 ] - [ -0.0011248100000000, -0.0018670800000000, -0.0016065800000000 ] - [ 0.0010230100000000, 0.0000136300000000, 0.0009251700000000 ] - [ 0.0014075400000000, -0.0007854700000000, -0.0013213600000000 ] - [ 0.0031019700000000, 0.0047604000000000, 0.0115294900000000 ] - [ 0.0009454300000000, 0.0015680300000000, -0.0005325400000000 ] - [ -0.0006459400000000, -0.0003845400000000, 0.0002215900000000 ] - [ -0.0018308400000000, -0.0014538500000000, 0.0011570600000000 ] - [ 0.0011368100000000, 0.0001842100000000, -0.0010562400000000 ] - [ -0.0002229800000000, 0.0002284700000000, 0.0002251100000000 ] - [ 0.0003313000000000, 0.0000495800000000, -0.0004263500000000 ] - [ 0.0145915100000000, -0.0044747700000000, 0.0069336400000000 ] - [ 0.0065976600000000, -0.0026276700000000, -0.0025805900000000 ] - [ -0.0004564300000000, 0.0011563500000000, 0.0000589400000000 ] - [ -0.0000839700000000, 0.0007724500000000, -0.0006258300000000 ] - [ 0.0001528800000000, -0.0000832000000000, -0.0003061100000000 ] - [ -0.0001863000000000, -0.0001312800000000, -0.0004451400000000 ] - [ 0.0000943200000000, 0.0004003500000000, -0.0001665800000000 ] - [ -0.0003921300000000, 0.0005844800000000, -0.0000243200000000 ]- atom: 81 displacement: [ -0.0099999935739055, 0.0000000000000000, 0.0000113367477043 ] forces: - [ -0.0010583000000000, 0.0010803600000000, -0.0008188900000000 ] - [ 0.0006878000000000, 0.0003689800000000, -0.0004032100000000 ] - [ -0.0118075900000000, 0.0058355500000000, 0.0003429200000000 ] - [ 0.0017602800000000, 0.0000813000000000, -0.0002648000000000 ] - [ 0.0002637700000000, 0.0003936100000000, -0.0006102000000000 ] - [ 0.0003549200000000, 0.0005239800000000, -0.0002374200000000 ] - [ 0.0003400300000000, 0.0002748700000000, -0.0010516700000000 ] - [ 0.0002638400000000, 0.0004401500000000, 0.0000278200000000 ] - [ -0.0130988600000000, 0.0024549000000000, -0.0010128600000000 ] - [ 0.0012301700000000, 0.0005981500000000, 0.0006181400000000 ] - [ -0.0005826800000000, 0.0012437600000000, 0.0004309100000000 ] - [ 0.0001839100000000, 0.0003524100000000, 0.0004085100000000 ] - [ -0.0001900700000000, 0.0003597500000000, 0.0000128500000000 ] - [ -0.0004021200000000, 0.0001259000000000, 0.0011934200000000 ] - [ -0.0002071300000000, 0.0005466800000000, 0.0002910100000000 ] - [ -0.0002923100000000, 0.0004248300000000, 0.0006133600000000 ] - [ -0.0004987400000000, -0.0006859200000000, -0.0004690300000000 ] - [ 0.0007836400000000, -0.0004354400000000, -0.0003782100000000 ] - [ -0.0010442000000000, 0.0003316900000000, -0.0010035200000000 ] - [ 0.0007825100000000, -0.0004533400000000, -0.0003540700000000 ] - [ 0.0005555200000000, 0.0003978800000000, -0.0011936500000000 ] - [ 0.0002840800000000, -0.0008408600000000, -0.0001531300000000 ] - [ 0.0002453100000000, -0.0007729200000000, -0.0008688800000000 ] - [ 0.0009158500000000, 0.0000781900000000, 0.0001452000000000 ] - [ 0.0011089500000000, -0.0012385500000000, -0.0013346000000000 ] - [ 0.0011644800000000, -0.0009691900000000, 0.0013739600000000 ] - [ -0.0003928600000000, -0.0001715500000000, 0.0003613500000000 ] - [ -0.0001464400000000, 0.0000098000000000, 0.0007035500000000 ] - [ -0.0018051100000000, -0.0007235000000000, -0.0004593000000000 ] - [ 0.0003215500000000, -0.0003977100000000, 0.0005646800000000 ] - [ -0.0005015800000000, -0.0002286600000000, 0.0004195600000000 ] - [ -0.0000840700000000, -0.0002511400000000, 0.0005265700000000 ] - [ -0.0157327300000000, -0.0028520900000000, 0.0003347400000000 ] - [ 0.0026105400000000, -0.0010686100000000, -0.0001339300000000 ] - [ -0.0016547200000000, 0.0003491000000000, 0.0003739800000000 ] - [ 0.0018915600000000, 0.0000918800000000, 0.0000223700000000 ] - [ 0.0020092300000000, -0.0018736400000000, -0.0040317300000000 ] - [ 0.0012499600000000, -0.0015651100000000, 0.0062908300000000 ] - [ 0.0001392200000000, -0.0000552300000000, -0.0007486600000000 ] - [ 0.0000821500000000, 0.0000318400000000, 0.0008540500000000 ] - [ -0.0209094400000000, -0.0026009300000000, 0.0066166800000000 ] - [ 0.0059838600000000, -0.0023353200000000, -0.0009150100000000 ] - [ -0.0026662900000000, -0.0000780700000000, -0.0007806800000000 ] - [ 0.0022491100000000, 0.0037450300000000, 0.0012422500000000 ] - [ 0.0000676200000000, 0.0004466000000000, -0.0013637200000000 ] - [ 0.0002456400000000, -0.0000805000000000, 0.0015442400000000 ] - [ -0.0002802300000000, 0.0011127900000000, -0.0005380300000000 ] - [ 0.0003007500000000, 0.0009373800000000, 0.0007822900000000 ] - [ 0.0004737300000000, -0.0017787600000000, -0.0011393000000000 ] - [ 0.0017099400000000, 0.0017335100000000, 0.0039260300000000 ] - [ 0.0017695400000000, 0.0018377600000000, -0.0035707200000000 ] - [ 0.0002943200000000, -0.0017957600000000, 0.0025334000000000 ] - [ -0.0029808400000000, -0.0004414700000000, -0.0004642500000000 ] - [ 0.0016458800000000, -0.0009162500000000, -0.0003049100000000 ] - [ -0.0036082500000000, -0.0000350200000000, 0.0012963100000000 ] - [ 0.0016228700000000, -0.0006930200000000, -0.0003143000000000 ] - [ -0.0016508200000000, 0.0002011300000000, -0.0000750600000000 ] - [ 0.0041438100000000, 0.0024578900000000, -0.0013429600000000 ] - [ -0.0070165300000000, 0.0028150800000000, -0.0020723100000000 ] - [ 0.0050269000000000, -0.0017401600000000, 0.0000278200000000 ] - [ 0.0000662400000000, 0.0008766400000000, -0.0007293000000000 ] - [ -0.0004079400000000, 0.0010121000000000, 0.0007929600000000 ] - [ -0.0000751200000000, 0.0000031300000000, -0.0014516700000000 ] - [ -0.0000608500000000, 0.0007603500000000, 0.0010276400000000 ] - [ 0.0014666100000000, -0.0012429300000000, -0.0007439100000000 ] - [ -0.0006714600000000, -0.0000668400000000, 0.0004115700000000 ] - [ 0.0018386300000000, -0.0001614300000000, -0.0013107800000000 ] - [ -0.0012958000000000, 0.0005507500000000, 0.0010306300000000 ] - [ -0.0008558300000000, -0.0006111500000000, 0.0010719400000000 ] - [ 0.0008307100000000, -0.0002818500000000, -0.0001437700000000 ] - [ -0.0010728700000000, 0.0010072700000000, 0.0009872300000000 ] - [ 0.0007160600000000, -0.0016484400000000, -0.0055435500000000 ] - [ -0.0043696400000000, -0.0110127100000000, -0.0048921300000000 ] - [ 0.0000980900000000, 0.0014689600000000, 0.0004658300000000 ] - [ -0.0022806600000000, 0.0050605700000000, -0.0004591400000000 ] - [ -0.0101982800000000, -0.0053407800000000, 0.0041908400000000 ] - [ 0.0001502300000000, 0.0003691500000000, 0.0002184100000000 ] - [ 0.0000524300000000, 0.0002808400000000, 0.0002105200000000 ] - [ 0.0000483200000000, 0.0001291700000000, 0.0003327300000000 ] - [ 0.0003631400000000, 0.0001436500000000, -0.0003449200000000 ] - [ 0.0883641500000000, 0.0115383700000000, 0.0043651100000000 ] - [ -0.0024903900000000, -0.0000409400000000, -0.0001544500000000 ] - [ 0.0015439800000000, 0.0000882900000000, -0.0001126700000000 ] - [ -0.0015497800000000, -0.0006495200000000, -0.0000380300000000 ] - [ -0.0000688900000000, 0.0006633900000000, 0.0013222900000000 ] - [ 0.0003077600000000, 0.0007127500000000, -0.0020248400000000 ] - [ 0.0001281800000000, 0.0002136700000000, 0.0002547700000000 ] - [ 0.0001643800000000, 0.0001502100000000, -0.0005527000000000 ] - [ 0.0060675000000000, 0.0005158800000000, -0.0000188500000000 ] - [ -0.0025525700000000, 0.0014460900000000, 0.0000956500000000 ] - [ 0.0060377400000000, -0.0026874100000000, -0.0009019400000000 ] - [ -0.0025517900000000, 0.0009794300000000, 0.0000996800000000 ] - [ -0.0005010800000000, 0.0004885800000000, 0.0008197300000000 ] - [ -0.0002561300000000, 0.0004633700000000, -0.0014445500000000 ] - [ -0.0004991900000000, 0.0003240500000000, 0.0014083700000000 ] - [ -0.0002523200000000, 0.0003149000000000, -0.0007232800000000 ] - [ 0.0009178100000000, 0.0006186300000000, 0.0023337100000000 ] - [ -0.0016068700000000, 0.0000270500000000, -0.0009911300000000 ] - [ 0.0011600100000000, -0.0017456400000000, 0.0003744800000000 ] - [ -0.0002887700000000, -0.0003255700000000, -0.0004934700000000 ] - [ 0.0009478200000000, -0.0014176500000000, 0.0052795800000000 ] - [ -0.0016034600000000, 0.0008195900000000, -0.0012454600000000 ] - [ 0.0011646200000000, -0.0007760200000000, 0.0001632300000000 ] - [ -0.0002918800000000, -0.0007151400000000, -0.0007127800000000 ] - [ 0.0004387500000000, -0.0001767300000000, 0.0001698400000000 ] - [ -0.0024104800000000, -0.0016091300000000, -0.0002865200000000 ] - [ -0.0021020200000000, -0.0037827100000000, 0.0090859600000000 ] - [ -0.0016083000000000, -0.0001943200000000, -0.0006813000000000 ] - [ 0.0000774400000000, -0.0009553700000000, 0.0005718800000000 ] - [ -0.0004933700000000, -0.0004932800000000, -0.0002012000000000 ] - [ 0.0006389500000000, 0.0010128100000000, 0.0018680300000000 ] - [ -0.0015154400000000, -0.0008643000000000, -0.0006435900000000 ] - [ -0.0014978100000000, 0.0003657800000000, 0.0009970000000000 ] - [ -0.0031686900000000, -0.0052006700000000, -0.0119406900000000 ] - [ -0.0010337100000000, -0.0019817600000000, 0.0002138300000000 ] - [ 0.0005624300000000, -0.0000354400000000, -0.0005381700000000 ] - [ 0.0017338000000000, 0.0010388100000000, -0.0014777700000000 ] - [ -0.0012271000000000, -0.0005987700000000, 0.0007544300000000 ] - [ 0.0001329500000000, -0.0006442600000000, -0.0005399600000000 ] - [ -0.0004178100000000, -0.0004655900000000, 0.0001150000000000 ] - [ -0.0145361400000000, 0.0048202100000000, -0.0071585000000000 ] - [ -0.0067201500000000, 0.0030471000000000, 0.0022819900000000 ] - [ 0.0003635000000000, -0.0007341300000000, -0.0003726200000000 ] - [ 0.0000013800000000, -0.0003613800000000, 0.0003138000000000 ] - [ -0.0002398500000000, 0.0004986000000000, -0.0000108100000000 ] - [ 0.0001120200000000, 0.0005608700000000, 0.0002242700000000 ] - [ -0.0001777900000000, 0.0000173200000000, -0.0001486400000000 ] - [ 0.0003032700000000, -0.0001704400000000, -0.0002896100000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000868600000000, -0.0014719100000000, -0.0008198800000000 ] - [ 0.0002738100000000, 0.0000941200000000, -0.0004630900000000 ] - [ -0.0035085300000000, 0.0185520500000000, 0.0015889300000000 ] - [ -0.0005577500000000, 0.0010652500000000, -0.0007146400000000 ] - [ 0.0002810300000000, 0.0001924800000000, -0.0004610400000000 ] - [ 0.0003168800000000, 0.0000961400000000, -0.0004866500000000 ] - [ 0.0002724300000000, 0.0006027400000000, -0.0001250800000000 ] - [ 0.0001981700000000, 0.0006725300000000, -0.0007037800000000 ] - [ -0.0030683000000000, 0.0142459100000000, -0.0014547900000000 ] - [ -0.0010940600000000, 0.0003893200000000, 0.0003633800000000 ] - [ -0.0009433600000000, -0.0014822000000000, 0.0006461400000000 ] - [ -0.0002206700000000, 0.0001498500000000, 0.0004220700000000 ] - [ -0.0002769700000000, 0.0005936000000000, 0.0006977600000000 ] - [ -0.0002451500000000, 0.0005791600000000, 0.0000771500000000 ] - [ -0.0002931300000000, 0.0001396100000000, 0.0004883500000000 ] - [ -0.0003111300000000, 0.0001868000000000, 0.0005002100000000 ] - [ 0.0005834000000000, -0.0010167400000000, -0.0012747700000000 ] - [ 0.0000562400000000, -0.0004127300000000, -0.0004721900000000 ] - [ 0.0002145300000000, -0.0013365100000000, 0.0010661700000000 ] - [ 0.0001238800000000, -0.0003767400000000, -0.0004763400000000 ] - [ -0.0002043600000000, -0.0010644900000000, 0.0001619200000000 ] - [ 0.0005038600000000, -0.0002842200000000, -0.0004240800000000 ] - [ 0.0008015500000000, -0.0003721500000000, -0.0007657000000000 ] - [ -0.0003082800000000, -0.0006478000000000, -0.0008813600000000 ] - [ -0.0000418100000000, 0.0011404900000000, 0.0003662100000000 ] - [ -0.0008490100000000, 0.0005918400000000, 0.0002466300000000 ] - [ -0.0001673300000000, -0.0008996300000000, 0.0004659400000000 ] - [ -0.0002112000000000, -0.0009533900000000, 0.0004042700000000 ] - [ -0.0000157800000000, 0.0013462600000000, 0.0009147300000000 ] - [ -0.0004612400000000, -0.0001315300000000, 0.0004602900000000 ] - [ -0.0001630900000000, -0.0011121900000000, 0.0003511000000000 ] - [ -0.0003322200000000, -0.0006327200000000, 0.0004025400000000 ] - [ 0.0025261100000000, 0.0131775800000000, 0.0012715600000000 ] - [ -0.0007110000000000, 0.0007648200000000, 0.0001387300000000 ] - [ 0.0003404600000000, -0.0029856800000000, 0.0003473000000000 ] - [ -0.0006922400000000, -0.0018899700000000, 0.0002584400000000 ] - [ -0.0002918000000000, 0.0022224600000000, 0.0021099000000000 ] - [ -0.0000823400000000, 0.0023258000000000, -0.0004749400000000 ] - [ 0.0002246400000000, -0.0022779800000000, 0.0001206600000000 ] - [ -0.0000727800000000, -0.0024668700000000, 0.0000241500000000 ] - [ 0.0051590600000000, 0.0182797600000000, -0.0036300000000000 ] - [ 0.0000341800000000, 0.0016572900000000, 0.0001673900000000 ] - [ 0.0033656900000000, -0.0047614300000000, 0.0004487700000000 ] - [ -0.0012178600000000, -0.0022892900000000, -0.0007856800000000 ] - [ 0.0000892000000000, 0.0012133600000000, -0.0002744200000000 ] - [ -0.0000272400000000, 0.0014584100000000, 0.0001814500000000 ] - [ 0.0002993600000000, -0.0000867500000000, 0.0006788600000000 ] - [ -0.0000178000000000, -0.0002219200000000, -0.0003197500000000 ] - [ 0.0009219600000000, -0.0008741700000000, -0.0003211800000000 ] - [ -0.0014945200000000, -0.0024324800000000, -0.0032860800000000 ] - [ -0.0013723500000000, -0.0022497200000000, 0.0024436500000000 ] - [ 0.0014445300000000, -0.0011792300000000, 0.0017196900000000 ] - [ 0.0013283300000000, -0.0021958600000000, 0.0047970100000000 ] - [ -0.0006311400000000, -0.0007641600000000, 0.0000714100000000 ] - [ 0.0005862300000000, -0.0022439800000000, -0.0062178300000000 ] - [ -0.0006425900000000, -0.0005660100000000, -0.0003036600000000 ] - [ 0.0035093900000000, -0.0041344100000000, -0.0007847000000000 ] - [ -0.0027663100000000, -0.0017807400000000, 0.0006689200000000 ] - [ -0.0060852500000000, 0.0141944500000000, 0.0020975300000000 ] - [ 0.0008734500000000, 0.0040433900000000, -0.0011397700000000 ] - [ -0.0002740900000000, -0.0002953600000000, 0.0004462300000000 ] - [ 0.0000302000000000, -0.0002020300000000, -0.0006565800000000 ] - [ 0.0000730000000000, 0.0016626900000000, -0.0003629500000000 ] - [ -0.0001001400000000, 0.0016072600000000, 0.0003665900000000 ] - [ -0.0005100400000000, 0.0011492900000000, 0.0009476500000000 ] - [ -0.0000015100000000, 0.0002787100000000, 0.0000360000000000 ] - [ -0.0004057500000000, -0.0019315700000000, -0.0027473500000000 ] - [ 0.0008653500000000, -0.0010062200000000, -0.0001129200000000 ] - [ 0.0004788600000000, 0.0006992000000000, -0.0004021200000000 ] - [ -0.0014196400000000, 0.0011918600000000, -0.0006176500000000 ] - [ 0.0000758300000000, -0.0015605200000000, 0.0002757100000000 ] - [ 0.0014046400000000, -0.0012087000000000, 0.0047319600000000 ] - [ 0.0035257400000000, 0.0081118400000000, 0.0037366700000000 ] - [ -0.0007596000000000, -0.0000201500000000, 0.0002707000000000 ] - [ -0.0055437100000000, 0.0024836200000000, -0.0006466300000000 ] - [ 0.0086499000000000, 0.0051518600000000, -0.0033162400000000 ] - [ 0.0001140700000000, 0.0003610600000000, 0.0001950000000000 ] - [ 0.0000268400000000, 0.0004924500000000, -0.0009838200000000 ] - [ 0.0000410600000000, 0.0002264300000000, -0.0000429900000000 ] - [ 0.0000154900000000, 0.0001449600000000, 0.0014590900000000 ] - [ -0.0104494600000000, -0.0909505000000000, 0.0023206200000000 ] - [ 0.0007121400000000, -0.0004402600000000, 0.0000073100000000 ] - [ 0.0005846400000000, 0.0038687700000000, -0.0002756500000000 ] - [ 0.0013224700000000, 0.0016049100000000, -0.0002017800000000 ] - [ 0.0000066900000000, -0.0004083300000000, -0.0007599400000000 ] - [ -0.0000359100000000, -0.0003554700000000, 0.0002095300000000 ] - [ 0.0004591900000000, 0.0010121600000000, -0.0002222100000000 ] - [ 0.0005228900000000, 0.0010718500000000, -0.0000402600000000 ] - [ -0.0033294400000000, 0.0128618700000000, -0.0044813400000000 ] - [ 0.0003019200000000, 0.0002856400000000, 0.0000406500000000 ] - [ -0.0001850600000000, 0.0129862100000000, 0.0047212500000000 ] - [ 0.0007743500000000, 0.0002844700000000, 0.0003625500000000 ] - [ -0.0003490500000000, 0.0005664000000000, 0.0001158400000000 ] - [ -0.0003551400000000, 0.0005279100000000, 0.0010276600000000 ] - [ -0.0001892500000000, 0.0005603200000000, -0.0006346700000000 ] - [ -0.0002088500000000, 0.0005231900000000, -0.0001998700000000 ] - [ -0.0007530600000000, -0.0010665500000000, 0.0020194500000000 ] - [ 0.0014953900000000, -0.0009197700000000, 0.0001269900000000 ] - [ -0.0001030600000000, 0.0008522900000000, -0.0007661200000000 ] - [ -0.0000421800000000, 0.0000551700000000, -0.0000959200000000 ] - [ 0.0012807400000000, -0.0010689500000000, -0.0050765400000000 ] - [ 0.0006994500000000, -0.0009160000000000, -0.0002537000000000 ] - [ -0.0010742100000000, 0.0008551700000000, 0.0008194000000000 ] - [ 0.0003496700000000, 0.0000540700000000, 0.0003586000000000 ] - [ -0.0004924600000000, 0.0004963700000000, 0.0007168600000000 ] - [ 0.0009361000000000, 0.0006509500000000, 0.0004839200000000 ] - [ 0.0031046700000000, -0.0020633000000000, -0.0064181600000000 ] - [ -0.0004768800000000, -0.0013636900000000, 0.0001366200000000 ] - [ 0.0002798100000000, 0.0009781700000000, -0.0005129700000000 ] - [ -0.0001780500000000, 0.0000277800000000, 0.0002570000000000 ] - [ -0.0016840300000000, -0.0019024300000000, 0.0014885900000000 ] - [ 0.0001917600000000, -0.0008768900000000, 0.0001634300000000 ] - [ -0.0001803400000000, -0.0009999800000000, -0.0001577500000000 ] - [ 0.0036986200000000, -0.0015463700000000, 0.0070189500000000 ] - [ 0.0006304000000000, 0.0013926900000000, -0.0004432100000000 ] - [ 0.0000261200000000, 0.0010057100000000, -0.0008839400000000 ] - [ -0.0013658100000000, -0.0016466800000000, -0.0009903300000000 ] - [ 0.0002850900000000, -0.0003446900000000, -0.0002207100000000 ] - [ 0.0005630700000000, 0.0012365500000000, 0.0005198900000000 ] - [ 0.0001261200000000, 0.0001357200000000, -0.0002864500000000 ] - [ -0.0020348500000000, -0.0064459500000000, -0.0003947300000000 ] - [ 0.0054887200000000, -0.0060754500000000, -0.0018602200000000 ] - [ -0.0003646400000000, 0.0027388500000000, -0.0002985200000000 ] - [ -0.0011951000000000, 0.0020434400000000, 0.0000236500000000 ] - [ 0.0003084100000000, -0.0006420800000000, -0.0002536100000000 ] - [ 0.0000915600000000, -0.0001665000000000, 0.0004913000000000 ] - [ -0.0002240200000000, 0.0008991800000000, -0.0001781400000000 ] - [ -0.0002923000000000, 0.0009075100000000, -0.0002074500000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004697400000000, 0.0022498200000000, -0.0000962300000000 ] - [ 0.0002763700000000, 0.0006775100000000, -0.0004555400000000 ] - [ 0.0033994200000000, -0.0167287300000000, -0.0023514200000000 ] - [ 0.0011095600000000, -0.0002918100000000, -0.0002038900000000 ] - [ 0.0002716300000000, 0.0005787300000000, -0.0004580000000000 ] - [ 0.0002326100000000, 0.0006760200000000, -0.0004338400000000 ] - [ 0.0002796800000000, 0.0001701600000000, -0.0007954700000000 ] - [ 0.0003508700000000, 0.0001011400000000, -0.0002141000000000 ] - [ 0.0030551700000000, -0.0140464300000000, 0.0026417800000000 ] - [ 0.0005459800000000, 0.0003812700000000, 0.0005568600000000 ] - [ 0.0003875400000000, 0.0022470800000000, 0.0002750600000000 ] - [ -0.0003309300000000, 0.0006194600000000, 0.0004971300000000 ] - [ -0.0002723500000000, 0.0001762200000000, 0.0002208400000000 ] - [ -0.0003122400000000, 0.0001872000000000, 0.0008408900000000 ] - [ -0.0002569100000000, 0.0006305900000000, 0.0004288000000000 ] - [ -0.0002400700000000, 0.0005858000000000, 0.0004183800000000 ] - [ -0.0000349200000000, 0.0002454600000000, 0.0003634800000000 ] - [ 0.0004933100000000, -0.0003569900000000, -0.0004460200000000 ] - [ 0.0003324800000000, 0.0005692700000000, -0.0019744900000000 ] - [ 0.0004281700000000, -0.0003925600000000, -0.0004405700000000 ] - [ 0.0007581900000000, 0.0002962900000000, -0.0010858600000000 ] - [ 0.0000450500000000, -0.0004877600000000, -0.0004934900000000 ] - [ -0.0002491000000000, -0.0003950300000000, -0.0001544800000000 ] - [ 0.0008569200000000, -0.0001213100000000, -0.0000389800000000 ] - [ -0.0005033500000000, -0.0019152000000000, 0.0005489600000000 ] - [ 0.0002925300000000, -0.0013617700000000, 0.0006715900000000 ] - [ -0.0003846700000000, 0.0001280100000000, 0.0004536800000000 ] - [ -0.0003394800000000, 0.0001803500000000, 0.0005139100000000 ] - [ -0.0005408700000000, -0.0021252700000000, 0.0000245200000000 ] - [ -0.0000883100000000, -0.0006395900000000, 0.0004537900000000 ] - [ -0.0003881200000000, 0.0003378100000000, 0.0005650300000000 ] - [ -0.0002191900000000, -0.0001395200000000, 0.0005159100000000 ] - [ -0.0024024000000000, -0.0144367200000000, -0.0010067900000000 ] - [ 0.0008552500000000, -0.0020247800000000, 0.0001383700000000 ] - [ -0.0001971000000000, 0.0017241700000000, -0.0000615500000000 ] - [ 0.0008329300000000, 0.0006278200000000, 0.0000177500000000 ] - [ 0.0004310400000000, -0.0034874800000000, -0.0018461100000000 ] - [ 0.0002263200000000, -0.0035783000000000, 0.0007601600000000 ] - [ -0.0000790300000000, 0.0010168500000000, 0.0001491800000000 ] - [ 0.0002088200000000, 0.0012058300000000, 0.0002437700000000 ] - [ -0.0057680700000000, -0.0176424700000000, 0.0041048200000000 ] - [ 0.0001195600000000, -0.0004066600000000, 0.0001037300000000 ] - [ -0.0031949500000000, 0.0060081100000000, -0.0001691100000000 ] - [ 0.0013521100000000, 0.0035516200000000, 0.0010626900000000 ] - [ 0.0000714000000000, 0.0000372800000000, 0.0005401000000000 ] - [ 0.0001634600000000, -0.0002020200000000, 0.0000951300000000 ] - [ -0.0001606000000000, 0.0013501900000000, -0.0004035100000000 ] - [ 0.0001577800000000, 0.0014849100000000, 0.0005912200000000 ] - [ -0.0010613600000000, -0.0003946800000000, 0.0000501000000000 ] - [ 0.0013505000000000, 0.0011614600000000, 0.0030186000000000 ] - [ 0.0012331700000000, 0.0009983000000000, -0.0027122600000000 ] - [ -0.0015904500000000, -0.0000761800000000, -0.0019818600000000 ] - [ -0.0014731300000000, 0.0009261900000000, -0.0051029600000000 ] - [ 0.0004941700000000, -0.0005019400000000, -0.0003514500000000 ] - [ -0.0007262900000000, 0.0009972600000000, 0.0059092400000000 ] - [ 0.0005020800000000, -0.0006918700000000, 0.0000248900000000 ] - [ -0.0036773100000000, 0.0054068300000000, 0.0005169800000000 ] - [ 0.0026304400000000, 0.0030429200000000, -0.0009393200000000 ] - [ 0.0064080800000000, -0.0125977000000000, -0.0022680500000000 ] - [ -0.0010074300000000, -0.0027835200000000, 0.0008671400000000 ] - [ 0.0001351900000000, 0.0015557600000000, -0.0007249300000000 ] - [ -0.0001734000000000, 0.0014547900000000, 0.0003814500000000 ] - [ -0.0002104700000000, -0.0003998100000000, 0.0000880800000000 ] - [ -0.0000476700000000, -0.0003262000000000, -0.0006518600000000 ] - [ 0.0005941300000000, -0.0015606400000000, -0.0006377100000000 ] - [ 0.0000873800000000, -0.0006918200000000, 0.0002793700000000 ] - [ 0.0005024500000000, 0.0014880300000000, 0.0030517700000000 ] - [ -0.0007801400000000, 0.0005887800000000, 0.0004251100000000 ] - [ -0.0003961500000000, -0.0011129600000000, 0.0007185300000000 ] - [ 0.0015120300000000, -0.0016091900000000, 0.0009386200000000 ] - [ 0.0000092800000000, 0.0011453100000000, 0.0000421300000000 ] - [ -0.0013155000000000, 0.0007787900000000, -0.0044059900000000 ] - [ -0.0034372800000000, -0.0076974700000000, -0.0034289300000000 ] - [ 0.0008572000000000, 0.0004451200000000, 0.0000402800000000 ] - [ 0.0056122500000000, -0.0020780200000000, 0.0009534500000000 ] - [ -0.0085449500000000, -0.0047135100000000, 0.0036101900000000 ] - [ -0.0000265900000000, 0.0000613100000000, 0.0001210500000000 ] - [ 0.0000639000000000, -0.0000745000000000, 0.0013050800000000 ] - [ 0.0000427600000000, 0.0001829000000000, 0.0003612200000000 ] - [ 0.0000715000000000, 0.0002675500000000, -0.0011384200000000 ] - [ 0.0114010900000000, 0.0915027300000000, -0.0034551400000000 ] - [ -0.0002204500000000, 0.0012878900000000, -0.0002780900000000 ] - [ -0.0000892500000000, -0.0030169800000000, -0.0000021700000000 ] - [ -0.0008267400000000, -0.0007517700000000, -0.0000692500000000 ] - [ 0.0004865900000000, 0.0012579900000000, 0.0004939200000000 ] - [ 0.0005395000000000, 0.0012061500000000, -0.0004794100000000 ] - [ 0.0000345800000000, -0.0001595800000000, -0.0000465600000000 ] - [ -0.0000252900000000, -0.0002187900000000, -0.0002268500000000 ] - [ 0.0028615000000000, -0.0121301300000000, 0.0048056000000000 ] - [ -0.0008044300000000, 0.0005683500000000, 0.0002289700000000 ] - [ -0.0003106900000000, -0.0120058400000000, -0.0043915300000000 ] - [ -0.0012728700000000, 0.0005667800000000, -0.0000901300000000 ] - [ -0.0001520700000000, 0.0002901300000000, 0.0001538400000000 ] - [ -0.0001395900000000, 0.0003277400000000, -0.0007577500000000 ] - [ -0.0003097400000000, 0.0002856200000000, 0.0009050900000000 ] - [ -0.0002812000000000, 0.0003237500000000, 0.0004686300000000 ] - [ 0.0012356000000000, 0.0002385000000000, -0.0022945300000000 ] - [ -0.0009967000000000, 0.0000688600000000, -0.0003977100000000 ] - [ 0.0006017100000000, -0.0017069200000000, 0.0004926000000000 ] - [ 0.0005391100000000, -0.0009063500000000, -0.0001740500000000 ] - [ -0.0007761100000000, 0.0002353600000000, 0.0048234200000000 ] - [ -0.0002037700000000, 0.0000708600000000, -0.0000167100000000 ] - [ 0.0015657700000000, -0.0017041000000000, -0.0010811200000000 ] - [ 0.0001492600000000, -0.0009071500000000, -0.0006262000000000 ] - [ -0.0000004200000000, -0.0013453000000000, -0.0004550600000000 ] - [ -0.0014298100000000, -0.0014983400000000, -0.0002168800000000 ] - [ -0.0036076300000000, 0.0011635300000000, 0.0066766200000000 ] - [ -0.0000191500000000, 0.0005098100000000, 0.0001295400000000 ] - [ -0.0007787600000000, -0.0018301400000000, 0.0007878800000000 ] - [ -0.0003144100000000, -0.0008771300000000, 0.0000145000000000 ] - [ 0.0011904200000000, 0.0010389600000000, -0.0012249800000000 ] - [ -0.0006886700000000, 0.0000210200000000, 0.0001104900000000 ] - [ 0.0000885200000000, 0.0005862100000000, -0.0001551600000000 ] - [ -0.0037666200000000, 0.0011896700000000, -0.0073494300000000 ] - [ -0.0007180100000000, -0.0018117300000000, 0.0001252500000000 ] - [ -0.0001152900000000, -0.0014236300000000, 0.0005635700000000 ] - [ 0.0012796800000000, 0.0012451600000000, 0.0006708500000000 ] - [ -0.0003773700000000, -0.0000695700000000, -0.0000863200000000 ] - [ -0.0006487200000000, -0.0016511000000000, -0.0008277700000000 ] - [ -0.0002155300000000, -0.0005535000000000, -0.0000259000000000 ] - [ 0.0018774400000000, 0.0068632900000000, 0.0000683100000000 ] - [ -0.0056058300000000, 0.0065366400000000, 0.0015569600000000 ] - [ 0.0002850200000000, -0.0023255400000000, -0.0000129700000000 ] - [ 0.0011012000000000, -0.0016237100000000, -0.0003356700000000 ] - [ -0.0003959700000000, 0.0010578400000000, -0.0000602900000000 ] - [ -0.0001691200000000, 0.0005918100000000, -0.0007222400000000 ] - [ 0.0001393100000000, -0.0004812200000000, -0.0001340900000000 ] - [ 0.0002042500000000, -0.0004920100000000, -0.0001096700000000 ]- atom: 81 displacement: [ -0.0051023918475562, 0.0000000000000000, 0.0086003254260517 ] forces: - [ -0.0003952500000000, 0.0010458500000000, -0.0003561500000000 ] - [ 0.0004950600000000, 0.0004107600000000, -0.0003457200000000 ] - [ -0.0059488700000000, 0.0034595800000000, 0.0070702500000000 ] - [ 0.0008306700000000, 0.0002878600000000, -0.0003373400000000 ] - [ 0.0004126900000000, 0.0002243000000000, -0.0006934100000000 ] - [ 0.0001204000000000, 0.0004178200000000, -0.0005483700000000 ] - [ 0.0007766600000000, 0.0005041300000000, -0.0012800300000000 ] - [ -0.0000857600000000, 0.0003999600000000, -0.0005375900000000 ] - [ -0.0062653900000000, 0.0004066900000000, 0.0074343300000000 ] - [ 0.0007441600000000, 0.0005486600000000, 0.0006610700000000 ] - [ -0.0006463100000000, 0.0005203200000000, 0.0006135500000000 ] - [ -0.0000123200000000, 0.0003789800000000, 0.0005021400000000 ] - [ 0.0000953500000000, 0.0004202100000000, -0.0001071000000000 ] - [ -0.0014223600000000, -0.0002804600000000, 0.0003196400000000 ] - [ -0.0001456400000000, 0.0004812500000000, 0.0002273400000000 ] - [ -0.0003901800000000, 0.0006757500000000, 0.0003656900000000 ] - [ -0.0002329400000000, -0.0017067900000000, -0.0002583900000000 ] - [ 0.0005186600000000, -0.0004626600000000, -0.0003807400000000 ] - [ -0.0000157800000000, 0.0014193400000000, -0.0008792900000000 ] - [ 0.0004280500000000, -0.0003959000000000, -0.0003995900000000 ] - [ 0.0008041100000000, 0.0004826300000000, -0.0010965400000000 ] - [ 0.0000359700000000, -0.0005245900000000, -0.0004534800000000 ] - [ 0.0007178700000000, -0.0009892700000000, -0.0006868800000000 ] - [ 0.0001634500000000, -0.0002251400000000, -0.0004603800000000 ] - [ 0.0020743400000000, -0.0010745400000000, -0.0003587700000000 ] - [ -0.0006959300000000, -0.0003187900000000, 0.0010109300000000 ] - [ -0.0002500500000000, -0.0002280200000000, 0.0005525400000000 ] - [ -0.0002473700000000, -0.0001325600000000, 0.0007221100000000 ] - [ -0.0004354900000000, 0.0000129700000000, -0.0040618900000000 ] - [ 0.0000035900000000, -0.0004280800000000, -0.0002018500000000 ] - [ -0.0003798200000000, -0.0003091700000000, 0.0003217400000000 ] - [ -0.0002069700000000, -0.0003468500000000, 0.0003685500000000 ] - [ -0.0099425800000000, -0.0017861200000000, 0.0111541100000000 ] - [ 0.0012584100000000, -0.0007381900000000, 0.0001994000000000 ] - [ -0.0008403600000000, 0.0000681400000000, 0.0012999300000000 ] - [ 0.0010368800000000, -0.0002580600000000, 0.0003178600000000 ] - [ 0.0041727800000000, -0.0014237700000000, -0.0039616200000000 ] - [ -0.0023209900000000, -0.0011598600000000, 0.0004452700000000 ] - [ 0.0007187500000000, -0.0002851400000000, -0.0008500700000000 ] - [ -0.0005705200000000, -0.0003079100000000, -0.0000595800000000 ] - [ -0.0110455900000000, 0.0000716800000000, 0.0181681400000000 ] - [ 0.0019554300000000, -0.0002042000000000, 0.0004948200000000 ] - [ -0.0001656800000000, -0.0001033500000000, 0.0007104900000000 ] - [ 0.0007859900000000, 0.0016356200000000, 0.0009662800000000 ] - [ 0.0031523200000000, -0.0009099500000000, -0.0038220500000000 ] - [ -0.0008693800000000, 0.0002221300000000, -0.0010390000000000 ] - [ 0.0004500500000000, 0.0014814400000000, -0.0008627800000000 ] - [ -0.0004738700000000, 0.0008807200000000, -0.0003929800000000 ] - [ 0.0021960800000000, -0.0025441700000000, 0.0001119900000000 ] - [ -0.0009348300000000, -0.0025874500000000, 0.0030665400000000 ] - [ 0.0032708500000000, 0.0024668900000000, -0.0009732500000000 ] - [ -0.0027173300000000, 0.0006771900000000, 0.0024056700000000 ] - [ -0.0021309100000000, 0.0018747500000000, -0.0020691300000000 ] - [ 0.0008714200000000, -0.0009401200000000, -0.0013214000000000 ] - [ -0.0023628800000000, -0.0034911100000000, -0.0021830500000000 ] - [ 0.0010801900000000, -0.0005239300000000, -0.0012653400000000 ] - [ -0.0019045700000000, 0.0011558300000000, 0.0010909600000000 ] - [ 0.0031375600000000, 0.0020701600000000, -0.0004917900000000 ] - [ -0.0061384200000000, 0.0010991500000000, 0.0116782700000000 ] - [ 0.0030237400000000, -0.0013619800000000, 0.0011368200000000 ] - [ 0.0005191200000000, 0.0006931900000000, -0.0013542800000000 ] - [ -0.0007296000000000, 0.0001750300000000, -0.0003735000000000 ] - [ 0.0005332100000000, 0.0001940000000000, -0.0027383000000000 ] - [ -0.0019184600000000, 0.0030153500000000, -0.0030488300000000 ] - [ 0.0008582100000000, 0.0001032600000000, -0.0004010400000000 ] - [ -0.0008677200000000, 0.0001775900000000, 0.0005788700000000 ] - [ 0.0045292500000000, -0.0061271100000000, 0.0022734200000000 ] - [ -0.0010086000000000, 0.0003856900000000, 0.0010945700000000 ] - [ -0.0008603900000000, -0.0005422700000000, 0.0008883700000000 ] - [ 0.0010838500000000, -0.0008059600000000, 0.0000777500000000 ] - [ -0.0013126500000000, 0.0009160700000000, 0.0005945900000000 ] - [ 0.0020128000000000, -0.0000412100000000, -0.0020156600000000 ] - [ -0.0039683300000000, -0.0097086800000000, -0.0056685700000000 ] - [ 0.0002256300000000, 0.0007737200000000, -0.0006000900000000 ] - [ -0.0013042800000000, 0.0026565000000000, -0.0023076600000000 ] - [ -0.0022472800000000, -0.0010499100000000, 0.0000934400000000 ] - [ 0.0002055400000000, 0.0011196300000000, 0.0010250700000000 ] - [ 0.0000904900000000, 0.0000248400000000, 0.0011060300000000 ] - [ -0.0005861200000000, -0.0006365400000000, 0.0013321800000000 ] - [ 0.0005376300000000, 0.0003888000000000, 0.0008871600000000 ] - [ 0.0412795900000000, 0.0086146400000000, -0.0549911900000000 ] - [ -0.0011384500000000, 0.0003099300000000, -0.0005859200000000 ] - [ 0.0008889900000000, 0.0001345800000000, -0.0008987900000000 ] - [ -0.0007568100000000, -0.0001804200000000, -0.0004650600000000 ] - [ -0.0011586600000000, 0.0000103200000000, 0.0019320300000000 ] - [ 0.0019012100000000, 0.0008684500000000, 0.0001849000000000 ] - [ -0.0001481500000000, 0.0002433700000000, 0.0004915900000000 ] - [ 0.0005631700000000, 0.0003664100000000, 0.0000868600000000 ] - [ 0.0038658400000000, -0.0034380100000000, -0.0014769800000000 ] - [ -0.0013938600000000, 0.0007553100000000, 0.0003380900000000 ] - [ 0.0030973300000000, 0.0028121600000000, -0.0019328800000000 ] - [ -0.0013901100000000, 0.0007899100000000, 0.0003399800000000 ] - [ -0.0014659800000000, 0.0011164800000000, 0.0009788700000000 ] - [ 0.0004852200000000, 0.0007320100000000, -0.0002857800000000 ] - [ -0.0009625200000000, 0.0003913900000000, 0.0012808400000000 ] - [ 0.0011009400000000, -0.0003936100000000, 0.0000804000000000 ] - [ -0.0040236100000000, 0.0043349700000000, 0.0030254100000000 ] - [ 0.0002612100000000, -0.0000945400000000, -0.0000311100000000 ] - [ 0.0004565600000000, -0.0019136000000000, 0.0001444400000000 ] - [ 0.0004698700000000, -0.0007968300000000, -0.0001278600000000 ] - [ -0.0015251300000000, -0.0028038700000000, 0.0045396700000000 ] - [ 0.0000304200000000, -0.0000131700000000, -0.0001694500000000 ] - [ 0.0002794800000000, -0.0000645300000000, 0.0000321300000000 ] - [ 0.0002778400000000, -0.0006073600000000, -0.0002427600000000 ] - [ 0.0000724300000000, 0.0002015100000000, -0.0006745700000000 ] - [ -0.0009898100000000, -0.0007271600000000, -0.0008995900000000 ] - [ -0.0088482900000000, -0.0077149100000000, 0.0062733700000000 ] - [ -0.0002429300000000, -0.0003065500000000, -0.0008903400000000 ] - [ -0.0004549800000000, -0.0012571700000000, 0.0009873500000000 ] - [ -0.0000829900000000, -0.0003579000000000, 0.0004218100000000 ] - [ -0.0012875100000000, 0.0014832300000000, 0.0039320100000000 ] - [ -0.0002223500000000, -0.0006272500000000, 0.0013243500000000 ] - [ -0.0016414900000000, 0.0001434300000000, -0.0004516500000000 ] - [ 0.0077872700000000, 0.0042828500000000, -0.0058159000000000 ] - [ -0.0008657900000000, -0.0016544600000000, -0.0007414000000000 ] - [ 0.0002928900000000, -0.0006956500000000, -0.0012738700000000 ] - [ 0.0022582100000000, -0.0005344100000000, 0.0017476200000000 ] - [ -0.0016085100000000, -0.0005382000000000, 0.0020430500000000 ] - [ 0.0004219200000000, 0.0001502100000000, 0.0003288400000000 ] - [ -0.0004557800000000, -0.0005184600000000, 0.0004808000000000 ] - [ -0.0015653800000000, 0.0017644000000000, -0.0046284400000000 ] - [ -0.0057836900000000, 0.0025465900000000, 0.0009763300000000 ] - [ 0.0004638400000000, -0.0002955100000000, -0.0002588400000000 ] - [ -0.0003017500000000, -0.0001652000000000, 0.0001333900000000 ] - [ -0.0001835000000000, 0.0002237300000000, 0.0004486400000000 ] - [ 0.0012969200000000, 0.0019789800000000, 0.0122481400000000 ] - [ -0.0000887200000000, 0.0001122200000000, 0.0000369300000000 ] - [ 0.0001061300000000, -0.0001329100000000, -0.0001199100000000 ]- atom: 81 displacement: [ 0.0051023918475562, 0.0000000000000000, -0.0086003254260517 ] forces: - [ 0.0009343900000000, -0.0002721800000000, -0.0005659400000000 ] - [ 0.0000546600000000, 0.0003638800000000, -0.0005733400000000 ] - [ 0.0064051900000000, -0.0025191700000000, -0.0080135800000000 ] - [ -0.0002783200000000, 0.0004811400000000, -0.0005796800000000 ] - [ 0.0001338000000000, 0.0005498800000000, -0.0002244900000000 ] - [ 0.0004263000000000, 0.0003576500000000, -0.0003708700000000 ] - [ -0.0002340100000000, 0.0002642600000000, 0.0003653700000000 ] - [ 0.0006322000000000, 0.0003733900000000, -0.0003796200000000 ] - [ 0.0056922500000000, 0.0003671500000000, -0.0065035000000000 ] - [ -0.0012869900000000, 0.0002224200000000, 0.0002591500000000 ] - [ 0.0001073700000000, 0.0002580600000000, 0.0003058200000000 ] - [ -0.0005360400000000, 0.0003910200000000, 0.0004166100000000 ] - [ -0.0006452500000000, 0.0003535700000000, 0.0010244500000000 ] - [ 0.0008854500000000, 0.0010557000000000, 0.0005995800000000 ] - [ -0.0004000300000000, 0.0002880900000000, 0.0006905900000000 ] - [ -0.0001555800000000, 0.0000961200000000, 0.0005543200000000 ] - [ 0.0007822900000000, 0.0009438800000000, -0.0006670400000000 ] - [ 0.0000269700000000, -0.0003076300000000, -0.0005385500000000 ] - [ 0.0005679600000000, -0.0021984200000000, -0.0000472300000000 ] - [ 0.0001199800000000, -0.0003763300000000, -0.0005204300000000 ] - [ -0.0002558400000000, -0.0012481200000000, 0.0001737000000000 ] - [ 0.0005124100000000, -0.0002451800000000, -0.0004622200000000 ] - [ -0.0001706400000000, 0.0002133300000000, -0.0002301000000000 ] - [ 0.0003876100000000, -0.0005459200000000, -0.0004541100000000 ] - [ -0.0026369200000000, 0.0003041200000000, 0.0012790400000000 ] - [ 0.0001441000000000, -0.0004507900000000, -0.0000956700000000 ] - [ -0.0002967500000000, -0.0005449900000000, 0.0003669400000000 ] - [ -0.0002993500000000, -0.0006405300000000, 0.0001963200000000 ] - [ -0.0001161300000000, -0.0007818800000000, 0.0049442500000000 ] - [ -0.0005488600000000, -0.0003464800000000, 0.0011277000000000 ] - [ -0.0001686400000000, -0.0004646500000000, 0.0005999400000000 ] - [ -0.0003383400000000, -0.0004252400000000, 0.0005523000000000 ] - [ 0.0100558700000000, 0.0004055200000000, -0.0122709300000000 ] - [ -0.0011183000000000, -0.0005262800000000, 0.0000717700000000 ] - [ 0.0009850300000000, -0.0013301600000000, -0.0010347500000000 ] - [ -0.0008978600000000, -0.0010042000000000, -0.0000450400000000 ] - [ -0.0040128900000000, 0.0001552000000000, 0.0042299300000000 ] - [ 0.0024684900000000, -0.0001040500000000, -0.0001341900000000 ] - [ -0.0005818900000000, -0.0009725400000000, 0.0011295900000000 ] - [ 0.0007149200000000, -0.0009542600000000, 0.0003425600000000 ] - [ 0.0106700900000000, 0.0007635900000000, -0.0177866000000000 ] - [ -0.0017862200000000, 0.0014536000000000, -0.0002274000000000 ] - [ 0.0002867700000000, 0.0013834300000000, -0.0004362100000000 ] - [ -0.0006398100000000, -0.0003572400000000, -0.0006875300000000 ] - [ -0.0030296500000000, 0.0021891400000000, 0.0041172700000000 ] - [ 0.0010083700000000, 0.0010409200000000, 0.0013170800000000 ] - [ -0.0003158600000000, -0.0002259000000000, 0.0011415600000000 ] - [ 0.0006171900000000, 0.0003809300000000, 0.0006729700000000 ] - [ -0.0023531000000000, 0.0012912100000000, -0.0004001100000000 ] - [ 0.0007912300000000, 0.0013166400000000, -0.0033412400000000 ] - [ -0.0034343400000000, -0.0037460600000000, 0.0006750300000000 ] - [ 0.0025826900000000, -0.0019431100000000, -0.0026995700000000 ] - [ 0.0019757300000000, -0.0031258500000000, 0.0018095400000000 ] - [ -0.0010029300000000, -0.0003170500000000, 0.0010510700000000 ] - [ 0.0022030500000000, 0.0022088700000000, 0.0019290600000000 ] - [ -0.0012183100000000, -0.0007449300000000, 0.0010004000000000 ] - [ 0.0017759200000000, 0.0000956000000000, -0.0013769600000000 ] - [ -0.0032748600000000, -0.0008003700000000, 0.0002171800000000 ] - [ 0.0061827400000000, 0.0002926100000000, -0.0119734700000000 ] - [ -0.0031615800000000, 0.0026104400000000, -0.0014049700000000 ] - [ -0.0006627000000000, 0.0005759000000000, 0.0010801300000000 ] - [ 0.0005929700000000, 0.0010893400000000, 0.0001002200000000 ] - [ -0.0006798600000000, 0.0010629000000000, 0.0024551200000000 ] - [ 0.0017980200000000, -0.0017721500000000, 0.0027865300000000 ] - [ -0.0007754100000000, -0.0005189200000000, 0.0007187500000000 ] - [ 0.0009595700000000, -0.0005932000000000, -0.0002636400000000 ] - [ -0.0044767300000000, 0.0057693400000000, -0.0019561700000000 ] - [ 0.0010989300000000, -0.0008017000000000, -0.0007762300000000 ] - [ 0.0009460300000000, 0.0001255100000000, -0.0005745400000000 ] - [ -0.0009990300000000, 0.0003929700000000, 0.0002300200000000 ] - [ 0.0013942100000000, -0.0013237000000000, -0.0002850300000000 ] - [ -0.0019218200000000, -0.0003732900000000, 0.0023051400000000 ] - [ 0.0040405300000000, 0.0100625100000000, 0.0059654000000000 ] - [ -0.0001397800000000, -0.0003564700000000, 0.0009228600000000 ] - [ 0.0014201300000000, -0.0022552100000000, 0.0026218200000000 ] - [ 0.0022701400000000, 0.0014281200000000, 0.0002606800000000 ] - [ -0.0001211900000000, -0.0007147800000000, -0.0007161600000000 ] - [ -0.0000014400000000, 0.0003888000000000, -0.0007953000000000 ] - [ 0.0006743600000000, 0.0010552700000000, -0.0010226100000000 ] - [ -0.0004474000000000, 0.0000273400000000, -0.0005785600000000 ] - [ -0.0402751800000000, -0.0075041000000000, 0.0562339500000000 ] - [ 0.0016291500000000, 0.0005389600000000, 0.0003171600000000 ] - [ -0.0003926800000000, 0.0007131100000000, 0.0006344300000000 ] - [ 0.0012482800000000, 0.0010289300000000, 0.0001961400000000 ] - [ 0.0016599700000000, 0.0008433100000000, -0.0022054000000000 ] - [ -0.0014140500000000, -0.0000180500000000, -0.0004645200000000 ] - [ 0.0006426100000000, 0.0006095700000000, -0.0007668300000000 ] - [ -0.0000696900000000, 0.0004847000000000, -0.0003616400000000 ] - [ -0.0043438200000000, 0.0043329500000000, 0.0017157700000000 ] - [ 0.0008919900000000, 0.0000993100000000, -0.0000702700000000 ] - [ -0.0035820700000000, -0.0020178600000000, 0.0021675300000000 ] - [ 0.0008899500000000, 0.0000623500000000, -0.0000713800000000 ] - [ 0.0009785900000000, -0.0002711300000000, -0.0007072100000000 ] - [ -0.0009835800000000, 0.0001184800000000, 0.0005592100000000 ] - [ 0.0004665800000000, 0.0004587200000000, -0.0010080300000000 ] - [ -0.0016037200000000, 0.0012502700000000, 0.0001924500000000 ] - [ 0.0045570700000000, -0.0052280600000000, -0.0033122700000000 ] - [ 0.0002359100000000, -0.0007575900000000, -0.0002398800000000 ] - [ 0.0000374200000000, 0.0010695900000000, -0.0004134300000000 ] - [ 0.0000241200000000, -0.0000508600000000, -0.0001433500000000 ] - [ 0.0020057900000000, 0.0019221300000000, -0.0047943100000000 ] - [ 0.0004548600000000, -0.0008326700000000, -0.0001114900000000 ] - [ 0.0002228100000000, -0.0007868100000000, -0.0003107500000000 ] - [ 0.0002133200000000, -0.0002431800000000, -0.0000320800000000 ] - [ -0.0005679300000000, -0.0010567200000000, 0.0009534200000000 ] - [ 0.0004960700000000, -0.0001220200000000, 0.0011701100000000 ] - [ 0.0084650200000000, 0.0069736000000000, -0.0060518400000000 ] - [ -0.0002511800000000, -0.0005442400000000, 0.0011657800000000 ] - [ -0.0000372600000000, 0.0004035000000000, -0.0007182000000000 ] - [ -0.0004146100000000, -0.0004961000000000, -0.0001523400000000 ] - [ 0.0007911900000000, -0.0023158900000000, -0.0036394000000000 ] - [ -0.0002803200000000, -0.0002221300000000, -0.0010638800000000 ] - [ 0.0015599100000000, -0.0005573300000000, 0.0001476100000000 ] - [ -0.0078619800000000, -0.0046710100000000, 0.0055804300000000 ] - [ 0.0007798500000000, 0.0012437400000000, 0.0004367100000000 ] - [ -0.0003795800000000, 0.0002820800000000, 0.0009673800000000 ] - [ -0.0023337500000000, 0.0001170000000000, -0.0020619500000000 ] - [ 0.0015197200000000, 0.0001212600000000, -0.0023673500000000 ] - [ -0.0005096900000000, -0.0005647200000000, -0.0006483500000000 ] - [ 0.0003670700000000, 0.0001065700000000, -0.0007986900000000 ] - [ 0.0013962000000000, -0.0013338200000000, 0.0042951000000000 ] - [ 0.0056817000000000, -0.0021400500000000, -0.0012977500000000 ] - [ -0.0005541100000000, 0.0007062300000000, -0.0000580200000000 ] - [ 0.0002198100000000, 0.0005731400000000, -0.0004506500000000 ] - [ 0.0000980000000000, 0.0001883400000000, -0.0007605800000000 ] - [ -0.0013939300000000, -0.0015845800000000, -0.0127022200000000 ] - [ 0.0000058100000000, 0.0003028700000000, -0.0003492100000000 ] - [ -0.0001949200000000, 0.0005477800000000, -0.0001941000000000 ]