# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bf3e42ee-d61d-4138-8890-dadb19ab1671/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 Hg2PO3F / Ibam (72) / materials id 561472](https://mdr.nims.go.jp/datasets/6f6e8b8e-d7d2-449c-9c00-2dcbab643527) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Ibam" number: 72 Hall_symbol: "-I 2 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -4.681704450000000, 6.147452260000000, 4.345589570000000 ] # a - [ 4.681704450000000, -6.147452260000000, 4.345589570000000 ] # b - [ 4.681704450000000, 6.147452260000000, -4.345589570000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.381196460000000, 0.482562620000000, 0.305123620000000 ] mass: 200.590000 - symbol: Hg # 2 coordinates: [ 0.177439000000000, 0.076072840000000, 0.694876380000000 ] mass: 200.590000 - symbol: Hg # 3 coordinates: [ 0.822561000000000, 0.923927160000000, 0.305123620000000 ] mass: 200.590000 - symbol: Hg # 4 coordinates: [ 0.881196460000000, 0.576072840000000, 0.898633840000000 ] mass: 200.590000 - symbol: Hg # 5 coordinates: [ 0.322561000000000, 0.017437380000000, 0.898633840000000 ] mass: 200.590000 - symbol: Hg # 6 coordinates: [ 0.677439000000000, 0.982562620000000, 0.101366160000000 ] mass: 200.590000 - symbol: Hg # 7 coordinates: [ 0.118803540000000, 0.423927160000000, 0.101366160000000 ] mass: 200.590000 - symbol: Hg # 8 coordinates: [ 0.618803540000000, 0.517437380000000, 0.694876380000000 ] mass: 200.590000 - symbol: P # 9 coordinates: [ 0.742315070000000, 0.952120820000000, 0.694435890000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.757684930000000, 0.452120820000000, 0.209805750000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.257684930000000, 0.047879180000000, 0.305564110000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.242315070000000, 0.547879180000000, 0.790194250000000 ] mass: 30.973762 - symbol: O # 13 coordinates: [ 0.590383670000000, 0.714693100000000, 0.600714230000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.166000620000000, 0.939323390000000, 0.105324010000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.886021130000000, 0.010330560000000, 0.600714230000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.113978870000000, 0.989669440000000, 0.399285770000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.333999380000000, 0.439323390000000, 0.773322770000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.666000620000000, 0.560676610000000, 0.226677230000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.409616330000000, 0.285306900000000, 0.399285770000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.909616330000000, 0.510330560000000, 0.124309430000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.090383670000000, 0.489669440000000, 0.875690570000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.386021130000000, 0.785306900000000, 0.875690570000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.613978870000000, 0.214693100000000, 0.124309430000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.833999380000000, 0.060676610000000, 0.894675990000000 ] mass: 15.999400 - symbol: F # 25 coordinates: [ 0.130785030000000, 0.463081450000000, 0.593866480000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.369214970000000, 0.963081450000000, 0.332296420000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.869214970000000, 0.536918550000000, 0.406133520000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.630785030000000, 0.036918550000000, 0.667703580000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.081334507183306, 0.115059186318877 ] # a* - [ 0.106798710884024, 0.000000000000000, 0.115059186318877 ] # b* - [ 0.106798710884024, 0.081334507183306, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.363408900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.294904519999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.691179139999999 ] # c points: - symbol: Hg # 1 coordinates: [ 0.203244890000000, 0.101878730000000, 0.279317730000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.796755110000000, 0.898121270000000, 0.279317730000000 ] mass: 200.590000 reduced_to: 2 - symbol: Hg # 3 coordinates: [ 0.203244890000000, 0.101878730000000, 0.720682270000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 4 coordinates: [ 0.796755110000000, 0.101878730000000, 0.779317730000000 ] mass: 200.590000 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.796755110000000, 0.101878730000000, 0.220682270000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.203244890000000, 0.898121270000000, 0.779317730000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.203244890000000, 0.898121270000000, 0.220682270000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 8 coordinates: [ 0.796755110000000, 0.898121270000000, 0.720682270000000 ] mass: 200.590000 reduced_to: 8 - symbol: Hg # 9 coordinates: [ 0.703244890000000, 0.601878730000000, 0.779317730000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 10 coordinates: [ 0.296755110000000, 0.398121270000000, 0.779317730000000 ] mass: 200.590000 reduced_to: 2 - symbol: Hg # 11 coordinates: [ 0.703244890000000, 0.601878730000000, 0.220682270000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 12 coordinates: [ 0.296755110000000, 0.601878730000000, 0.279317730000000 ] mass: 200.590000 reduced_to: 4 - symbol: Hg # 13 coordinates: [ 0.296755110000000, 0.601878730000000, 0.720682270000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 14 coordinates: [ 0.703244890000000, 0.398121270000000, 0.279317730000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 15 coordinates: [ 0.703244890000000, 0.398121270000000, 0.720682270000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 16 coordinates: [ 0.296755110000000, 0.398121270000000, 0.220682270000000 ] mass: 200.590000 reduced_to: 8 - symbol: P # 17 coordinates: [ 0.452120820000000, 0.242315070000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.452120820000000, 0.757684930000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 19 coordinates: [ 0.547879180000000, 0.757684930000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.547879180000000, 0.242315070000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.952120820000000, 0.742315070000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 22 coordinates: [ 0.952120820000000, 0.257684930000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 23 coordinates: [ 0.047879180000000, 0.257684930000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 24 coordinates: [ 0.047879180000000, 0.742315070000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 20 - symbol: O # 25 coordinates: [ 0.362511830000000, 0.238202400000000, 0.352181270000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.439323390000000, 0.666000620000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.362511830000000, 0.238202400000000, 0.647818730000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.637488170000000, 0.761797600000000, 0.352181270000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.439323390000000, 0.333999380000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.560676610000000, 0.666000620000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.637488170000000, 0.761797600000000, 0.647818730000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.362511830000000, 0.761797600000000, 0.147818730000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.637488170000000, 0.238202400000000, 0.852181270000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.637488170000000, 0.238202400000000, 0.147818730000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.362511830000000, 0.761797600000000, 0.852181270000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.560676610000000, 0.333999380000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.862511830000000, 0.738202400000000, 0.852181270000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 38 coordinates: [ 0.939323390000000, 0.166000620000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 39 coordinates: [ 0.862511830000000, 0.738202400000000, 0.147818730000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 40 coordinates: [ 0.137488170000000, 0.261797600000000, 0.852181270000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 41 coordinates: [ 0.939323390000000, 0.833999380000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 42 coordinates: [ 0.060676610000000, 0.166000620000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 43 coordinates: [ 0.137488170000000, 0.261797600000000, 0.147818730000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 44 coordinates: [ 0.862511830000000, 0.261797600000000, 0.647818730000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 45 coordinates: [ 0.137488170000000, 0.738202400000000, 0.352181270000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 46 coordinates: [ 0.137488170000000, 0.738202400000000, 0.647818730000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 47 coordinates: [ 0.862511830000000, 0.261797600000000, 0.352181270000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 48 coordinates: [ 0.060676610000000, 0.833999380000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 36 - symbol: F # 49 coordinates: [ 0.463081450000000, 0.130785030000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.463081450000000, 0.869214970000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 50 - symbol: F # 51 coordinates: [ 0.536918550000000, 0.869214970000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 52 coordinates: [ 0.536918550000000, 0.130785030000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 52 - symbol: F # 53 coordinates: [ 0.963081450000000, 0.630785030000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 54 coordinates: [ 0.963081450000000, 0.369214970000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 50 - symbol: F # 55 coordinates: [ 0.036918550000000, 0.369214970000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 56 coordinates: [ 0.036918550000000, 0.630785030000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 52supercell: lattice: - [ 9.363408900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.294904519999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.382358279999998 ] # c points: - symbol: Hg # 1 coordinates: [ 0.203244890000000, 0.101878730000000, 0.139658865000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.203244890000000, 0.101878730000000, 0.639658865000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 3 coordinates: [ 0.796755110000000, 0.898121270000000, 0.139658865000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 4 coordinates: [ 0.796755110000000, 0.898121270000000, 0.639658865000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 5 coordinates: [ 0.203244890000000, 0.101878730000000, 0.360341135000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.203244890000000, 0.101878730000000, 0.860341135000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 7 coordinates: [ 0.796755110000000, 0.101878730000000, 0.389658865000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 8 coordinates: [ 0.796755110000000, 0.101878730000000, 0.889658865000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 9 coordinates: [ 0.796755110000000, 0.101878730000000, 0.110341135000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.796755110000000, 0.101878730000000, 0.610341135000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 11 coordinates: [ 0.203244890000000, 0.898121270000000, 0.389658865000000 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 12 coordinates: [ 0.203244890000000, 0.898121270000000, 0.889658865000000 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 13 coordinates: [ 0.203244890000000, 0.898121270000000, 0.110341135000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.203244890000000, 0.898121270000000, 0.610341135000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 15 coordinates: [ 0.796755110000000, 0.898121270000000, 0.360341135000000 ] mass: 200.590000 reduced_to: 15 - symbol: Hg # 16 coordinates: [ 0.796755110000000, 0.898121270000000, 0.860341135000000 ] mass: 200.590000 reduced_to: 15 - symbol: Hg # 17 coordinates: [ 0.703244890000000, 0.601878730000000, 0.389658865000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 18 coordinates: [ 0.703244890000000, 0.601878730000000, 0.889658865000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 19 coordinates: [ 0.296755110000000, 0.398121270000000, 0.389658865000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 20 coordinates: [ 0.296755110000000, 0.398121270000000, 0.889658865000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 21 coordinates: [ 0.703244890000000, 0.601878730000000, 0.110341135000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 22 coordinates: [ 0.703244890000000, 0.601878730000000, 0.610341135000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 23 coordinates: [ 0.296755110000000, 0.601878730000000, 0.139658865000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 24 coordinates: [ 0.296755110000000, 0.601878730000000, 0.639658865000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 25 coordinates: [ 0.296755110000000, 0.601878730000000, 0.360341135000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 26 coordinates: [ 0.296755110000000, 0.601878730000000, 0.860341135000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 27 coordinates: [ 0.703244890000000, 0.398121270000000, 0.139658865000000 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 28 coordinates: [ 0.703244890000000, 0.398121270000000, 0.639658865000000 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 29 coordinates: [ 0.703244890000000, 0.398121270000000, 0.360341135000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 30 coordinates: [ 0.703244890000000, 0.398121270000000, 0.860341135000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 31 coordinates: [ 0.296755110000000, 0.398121270000000, 0.110341135000000 ] mass: 200.590000 reduced_to: 15 - symbol: Hg # 32 coordinates: [ 0.296755110000000, 0.398121270000000, 0.610341135000000 ] mass: 200.590000 reduced_to: 15 - symbol: P # 33 coordinates: [ 0.452120820000000, 0.242315070000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.452120820000000, 0.242315070000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.452120820000000, 0.757684930000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 36 coordinates: [ 0.452120820000000, 0.757684930000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 37 coordinates: [ 0.547879180000000, 0.757684930000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.547879180000000, 0.757684930000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.547879180000000, 0.242315070000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 39 - symbol: P # 40 coordinates: [ 0.547879180000000, 0.242315070000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 39 - symbol: P # 41 coordinates: [ 0.952120820000000, 0.742315070000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 42 coordinates: [ 0.952120820000000, 0.742315070000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 43 coordinates: [ 0.952120820000000, 0.257684930000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 44 coordinates: [ 0.952120820000000, 0.257684930000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 45 coordinates: [ 0.047879180000000, 0.257684930000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 46 coordinates: [ 0.047879180000000, 0.257684930000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 47 coordinates: [ 0.047879180000000, 0.742315070000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 39 - symbol: P # 48 coordinates: [ 0.047879180000000, 0.742315070000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 39 - symbol: O # 49 coordinates: [ 0.362511830000000, 0.238202400000000, 0.176090635000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.362511830000000, 0.238202400000000, 0.676090635000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.439323390000000, 0.666000620000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.439323390000000, 0.666000620000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.362511830000000, 0.238202400000000, 0.323909365000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.362511830000000, 0.238202400000000, 0.823909365000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.637488170000000, 0.761797600000000, 0.176090635000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.637488170000000, 0.761797600000000, 0.676090635000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.439323390000000, 0.333999380000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.439323390000000, 0.333999380000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.560676610000000, 0.666000620000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.560676610000000, 0.666000620000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.637488170000000, 0.761797600000000, 0.323909365000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.637488170000000, 0.761797600000000, 0.823909365000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.362511830000000, 0.761797600000000, 0.073909365000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.362511830000000, 0.761797600000000, 0.573909365000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 65 coordinates: [ 0.637488170000000, 0.238202400000000, 0.426090635000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.637488170000000, 0.238202400000000, 0.926090635000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.637488170000000, 0.238202400000000, 0.073909365000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.637488170000000, 0.238202400000000, 0.573909365000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.362511830000000, 0.761797600000000, 0.426090635000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.362511830000000, 0.761797600000000, 0.926090635000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.560676610000000, 0.333999380000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.560676610000000, 0.333999380000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 73 coordinates: [ 0.862511830000000, 0.738202400000000, 0.426090635000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.862511830000000, 0.738202400000000, 0.926090635000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.939323390000000, 0.166000620000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 76 coordinates: [ 0.939323390000000, 0.166000620000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 77 coordinates: [ 0.862511830000000, 0.738202400000000, 0.073909365000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.862511830000000, 0.738202400000000, 0.573909365000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 79 coordinates: [ 0.137488170000000, 0.261797600000000, 0.426090635000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 80 coordinates: [ 0.137488170000000, 0.261797600000000, 0.926090635000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 81 coordinates: [ 0.939323390000000, 0.833999380000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 82 coordinates: [ 0.939323390000000, 0.833999380000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 83 coordinates: [ 0.060676610000000, 0.166000620000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 84 coordinates: [ 0.060676610000000, 0.166000620000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 85 coordinates: [ 0.137488170000000, 0.261797600000000, 0.073909365000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 86 coordinates: [ 0.137488170000000, 0.261797600000000, 0.573909365000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 87 coordinates: [ 0.862511830000000, 0.261797600000000, 0.323909365000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 88 coordinates: [ 0.862511830000000, 0.261797600000000, 0.823909365000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 89 coordinates: [ 0.137488170000000, 0.738202400000000, 0.176090635000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 90 coordinates: [ 0.137488170000000, 0.738202400000000, 0.676090635000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 91 coordinates: [ 0.137488170000000, 0.738202400000000, 0.323909365000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 92 coordinates: [ 0.137488170000000, 0.738202400000000, 0.823909365000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 93 coordinates: [ 0.862511830000000, 0.261797600000000, 0.176090635000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 94 coordinates: [ 0.862511830000000, 0.261797600000000, 0.676090635000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 95 coordinates: [ 0.060676610000000, 0.833999380000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 96 coordinates: [ 0.060676610000000, 0.833999380000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 71 - symbol: F # 97 coordinates: [ 0.463081450000000, 0.130785030000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 98 coordinates: [ 0.463081450000000, 0.130785030000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 99 coordinates: [ 0.463081450000000, 0.869214970000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 99 - symbol: F # 100 coordinates: [ 0.463081450000000, 0.869214970000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 99 - symbol: F # 101 coordinates: [ 0.536918550000000, 0.869214970000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 101 - symbol: F # 102 coordinates: [ 0.536918550000000, 0.869214970000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 101 - symbol: F # 103 coordinates: [ 0.536918550000000, 0.130785030000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 103 - symbol: F # 104 coordinates: [ 0.536918550000000, 0.130785030000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 103 - symbol: F # 105 coordinates: [ 0.963081450000000, 0.630785030000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 106 coordinates: [ 0.963081450000000, 0.630785030000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 107 coordinates: [ 0.963081450000000, 0.369214970000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 99 - symbol: F # 108 coordinates: [ 0.963081450000000, 0.369214970000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 99 - symbol: F # 109 coordinates: [ 0.036918550000000, 0.369214970000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 101 - symbol: F # 110 coordinates: [ 0.036918550000000, 0.369214970000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 101 - symbol: F # 111 coordinates: [ 0.036918550000000, 0.630785030000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 103 - symbol: F # 112 coordinates: [ 0.036918550000000, 0.630785030000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 103displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0162952700000000, -0.0066087700000000, -0.0003134000000000 ] - [ 0.0001911400000000, -0.0009242500000000, 0.0002224400000000 ] - [ -0.0002201400000000, 0.0016742800000000, 0.0000907300000000 ] - [ -0.0002433500000000, 0.0009584700000000, 0.0002275600000000 ] - [ -0.0038092100000000, -0.0010696500000000, -0.0025899700000000 ] - [ -0.0002687100000000, -0.0003516200000000, 0.0000926100000000 ] - [ 0.0006101600000000, -0.0004560500000000, -0.0004838700000000 ] - [ 0.0006101600000000, -0.0008700900000000, 0.0007822700000000 ] - [ 0.0028612700000000, -0.0004708800000000, 0.0002963500000000 ] - [ -0.0001626500000000, -0.0009430100000000, -0.0002529500000000 ] - [ 0.0004819100000000, 0.0013711200000000, 0.0004300800000000 ] - [ 0.0004816200000000, 0.0009788200000000, -0.0000658000000000 ] - [ -0.0024935000000000, 0.0023346100000000, 0.0001237600000000 ] - [ 0.0002322700000000, 0.0009649700000000, -0.0002564700000000 ] - [ -0.0002180800000000, 0.0012419200000000, -0.0001303900000000 ] - [ -0.0003422900000000, 0.0011205200000000, -0.0003318700000000 ] - [ 0.0000797400000000, -0.0007788600000000, 0.0002177600000000 ] - [ 0.0000792500000000, -0.0009581400000000, 0.0002412000000000 ] - [ -0.0010922500000000, 0.0016227300000000, 0.0012146500000000 ] - [ -0.0010952900000000, 0.0006178000000000, 0.0001101500000000 ] - [ 0.0000509700000000, -0.0008220900000000, -0.0002788200000000 ] - [ 0.0002419300000000, -0.0008981200000000, -0.0002230900000000 ] - [ 0.0006110600000000, -0.0002339700000000, 0.0005073700000000 ] - [ -0.0002296700000000, -0.0008934500000000, 0.0002372800000000 ] - [ -0.0001490800000000, -0.0006594900000000, -0.0002301200000000 ] - [ -0.0001519400000000, -0.0009368000000000, -0.0002398000000000 ] - [ 0.0029193400000000, 0.0008633100000000, -0.0000788500000000 ] - [ 0.0002863400000000, 0.0009044500000000, 0.0002581400000000 ] - [ 0.0025418200000000, 0.0005199700000000, 0.0006428700000000 ] - [ 0.0004981300000000, 0.0010173500000000, -0.0003948500000000 ] - [ -0.0054074800000000, 0.0050770600000000, -0.0053308400000000 ] - [ -0.0003257800000000, 0.0008844400000000, -0.0001743600000000 ] - [ 0.0124522600000000, 0.0030335900000000, 0.0221368700000000 ] - [ 0.0000136100000000, 0.0008830700000000, -0.0000428900000000 ] - [ -0.0004418300000000, -0.0015087500000000, 0.0008232200000000 ] - [ 0.0000041800000000, -0.0008341700000000, -0.0000201500000000 ] - [ 0.0006828000000000, -0.0010741200000000, -0.0001454700000000 ] - [ 0.0000051700000000, -0.0008999400000000, 0.0000015100000000 ] - [ 0.0034027200000000, 0.0039036600000000, -0.0021436500000000 ] - [ 0.0001888400000000, 0.0007313100000000, 0.0002801100000000 ] - [ -0.0012345400000000, -0.0000659000000000, 0.0003561900000000 ] - [ 0.0000480700000000, 0.0010380500000000, 0.0000823600000000 ] - [ 0.0123401100000000, -0.0133707400000000, -0.0018684000000000 ] - [ 0.0000185200000000, -0.0008829800000000, 0.0002267800000000 ] - [ 0.0045155100000000, -0.0018169900000000, 0.0089203400000000 ] - [ 0.0000056100000000, -0.0009544800000000, -0.0003086900000000 ] - [ -0.0014438000000000, 0.0014795300000000, 0.0014932100000000 ] - [ -0.0000853500000000, 0.0009384800000000, -0.0000983100000000 ] - [ 0.0044363700000000, 0.0066909700000000, -0.0036667800000000 ] - [ 0.0001556300000000, 0.0003122600000000, -0.0000653300000000 ] - [ -0.0001961500000000, -0.0001733800000000, -0.0000184800000000 ] - [ 0.0000775500000000, -0.0000147100000000, -0.0000134500000000 ] - [ 0.0021049900000000, 0.0003803800000000, -0.0067437200000000 ] - [ 0.0002813000000000, 0.0002733000000000, 0.0000706900000000 ] - [ -0.0004308500000000, -0.0004274400000000, 0.0001994300000000 ] - [ -0.0001360400000000, -0.0002958400000000, -0.0000757000000000 ] - [ 0.0000224100000000, -0.0008127800000000, 0.0008886400000000 ] - [ -0.0000327900000000, 0.0000619000000000, -0.0001982000000000 ] - [ 0.0002753900000000, -0.0001576600000000, -0.0002818900000000 ] - [ -0.0000333600000000, -0.0000793000000000, 0.0000024300000000 ] - [ -0.0003551100000000, -0.0003906900000000, -0.0000868500000000 ] - [ -0.0001481500000000, -0.0003557600000000, 0.0000815600000000 ] - [ 0.0013691900000000, -0.0027146100000000, -0.0010288300000000 ] - [ 0.0001404100000000, -0.0003065600000000, 0.0000707900000000 ] - [ -0.0006072200000000, 0.0004460400000000, -0.0001442300000000 ] - [ -0.0011745700000000, 0.0000414400000000, 0.0009247900000000 ] - [ -0.0022270300000000, 0.0000897000000000, 0.0000487700000000 ] - [ -0.0002232700000000, 0.0003343900000000, -0.0000512900000000 ] - [ 0.0002322900000000, -0.0006734900000000, -0.0000899000000000 ] - [ 0.0000873700000000, -0.0001930400000000, -0.0001846600000000 ] - [ -0.0069264500000000, -0.0040637800000000, -0.0043982800000000 ] - [ -0.0000841500000000, 0.0000131300000000, 0.0000106700000000 ] - [ 0.0000684600000000, 0.0000303600000000, -0.0001298700000000 ] - [ 0.0006705800000000, 0.0005049500000000, 0.0002190400000000 ] - [ -0.0012108400000000, -0.0005647900000000, -0.0010749400000000 ] - [ 0.0001528200000000, 0.0000165800000000, 0.0000813700000000 ] - [ 0.0004716900000000, 0.0000151500000000, -0.0002077300000000 ] - [ 0.0001100100000000, 0.0002338700000000, 0.0000733300000000 ] - [ 0.0003208400000000, 0.0000068300000000, 0.0001925500000000 ] - [ 0.0006916900000000, -0.0006880600000000, -0.0032006000000000 ] - [ 0.0006478500000000, -0.0005235300000000, -0.0001415200000000 ] - [ 0.0001555800000000, -0.0000550800000000, 0.0000045300000000 ] - [ 0.0000144500000000, 0.0009651100000000, -0.0021173200000000 ] - [ -0.0000795400000000, -0.0000570900000000, -0.0000438700000000 ] - [ 0.0024593700000000, -0.0021119300000000, -0.0013779600000000 ] - [ -0.0000572600000000, -0.0002519900000000, 0.0002464300000000 ] - [ -0.0047681300000000, 0.0022469900000000, 0.0033220000000000 ] - [ -0.0000061800000000, -0.0002175700000000, -0.0000400200000000 ] - [ 0.0004088800000000, 0.0016159500000000, -0.0019328600000000 ] - [ -0.0001138400000000, 0.0002408600000000, -0.0000557600000000 ] - [ -0.0000199300000000, -0.0000648800000000, -0.0003376200000000 ] - [ -0.0001127700000000, 0.0002745300000000, 0.0001558400000000 ] - [ -0.0038964000000000, 0.0014545700000000, -0.0017516600000000 ] - [ 0.0000867400000000, -0.0002595300000000, -0.0001663400000000 ] - [ 0.0010535400000000, 0.0010715100000000, 0.0015507600000000 ] - [ -0.0001983000000000, -0.0001261400000000, 0.0000209100000000 ] - [ -0.0014250900000000, -0.0007687600000000, 0.0005053800000000 ] - [ -0.0002418800000000, 0.0007408700000000, -0.0000292300000000 ] - [ -0.0003145200000000, -0.0004971200000000, 0.0000617500000000 ] - [ -0.0002251300000000, -0.0006969100000000, 0.0000077200000000 ] - [ 0.0002213200000000, -0.0005429900000000, 0.0000093400000000 ] - [ 0.0001866700000000, -0.0007509600000000, -0.0000085100000000 ] - [ -0.0016278100000000, 0.0014833800000000, -0.0021338700000000 ] - [ 0.0002272100000000, 0.0006914500000000, 0.0000020900000000 ] - [ 0.0000954000000000, 0.0007668700000000, -0.0002205800000000 ] - [ -0.0002233800000000, 0.0006838900000000, 0.0000120000000000 ] - [ -0.0014750800000000, 0.0001404100000000, -0.0007969900000000 ] - [ -0.0002502000000000, -0.0006374400000000, 0.0000297800000000 ] - [ -0.0000438100000000, 0.0020097200000000, 0.0000788100000000 ] - [ 0.0002309900000000, -0.0006842200000000, -0.0000333800000000 ] - [ 0.0003945000000000, 0.0008271000000000, -0.0000229900000000 ] - [ 0.0002694300000000, 0.0006173700000000, -0.0000129800000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0166232400000000, 0.0036492800000000, 0.0004108900000000 ] - [ 0.0002861700000000, -0.0009198300000000, 0.0002429300000000 ] - [ -0.0002546200000000, 0.0001507400000000, 0.0003749000000000 ] - [ -0.0002342600000000, 0.0008866300000000, 0.0002376800000000 ] - [ 0.0042846500000000, -0.0007778900000000, 0.0021222600000000 ] - [ 0.0007444200000000, -0.0014887100000000, -0.0005505100000000 ] - [ -0.0010835300000000, -0.0013877900000000, 0.0009517900000000 ] - [ -0.0010835100000000, -0.0009739700000000, -0.0003192900000000 ] - [ -0.0033383500000000, -0.0013687700000000, -0.0007698800000000 ] - [ -0.0003135300000000, -0.0008988400000000, -0.0002104900000000 ] - [ -0.0000031700000000, 0.0004721500000000, 0.0000334300000000 ] - [ -0.0000035700000000, 0.0008682500000000, 0.0005340700000000 ] - [ 0.0029583400000000, -0.0000148500000000, -0.0005380500000000 ] - [ 0.0002463600000000, 0.0008792000000000, -0.0002055100000000 ] - [ -0.0002576300000000, 0.0005991000000000, -0.0003328800000000 ] - [ -0.0001345100000000, 0.0007235700000000, -0.0001315900000000 ] - [ 0.0003986400000000, -0.0010636800000000, 0.0002485800000000 ] - [ 0.0003981400000000, -0.0008856800000000, 0.0002246500000000 ] - [ 0.0006134400000000, 0.0002264100000000, -0.0007465300000000 ] - [ 0.0006102400000000, 0.0012230600000000, 0.0003548000000000 ] - [ 0.0004274400000000, -0.0010189000000000, -0.0001905900000000 ] - [ 0.0002348500000000, -0.0009459200000000, -0.0002403500000000 ] - [ -0.0010856000000000, -0.0016083500000000, -0.0000449500000000 ] - [ -0.0002472900000000, -0.0009490900000000, 0.0002284200000000 ] - [ -0.0003269000000000, -0.0011818800000000, -0.0002352100000000 ] - [ -0.0003235500000000, -0.0009072400000000, -0.0002224100000000 ] - [ -0.0024418400000000, 0.0009932100000000, 0.0005394300000000 ] - [ 0.0001927200000000, 0.0009387800000000, 0.0002066800000000 ] - [ -0.0020614200000000, 0.0013282700000000, -0.0011058800000000 ] - [ -0.0000179300000000, 0.0008302500000000, -0.0000698900000000 ] - [ 0.0048866200000000, -0.0032459500000000, 0.0048493800000000 ] - [ -0.0001517100000000, 0.0009607400000000, -0.0002883100000000 ] - [ -0.0123571400000000, -0.0011728800000000, -0.0220632000000000 ] - [ 0.0000242500000000, 0.0009063700000000, 0.0000476400000000 ] - [ 0.0004682700000000, -0.0002837600000000, -0.0008154800000000 ] - [ 0.0000338200000000, -0.0009570500000000, 0.0000234500000000 ] - [ -0.0007273400000000, -0.0007195100000000, 0.0001495500000000 ] - [ -0.0000460000000000, -0.0008887400000000, 0.0000004400000000 ] - [ -0.0034352100000000, -0.0020774000000000, 0.0021106600000000 ] - [ -0.0002265900000000, 0.0010596700000000, -0.0002740400000000 ] - [ 0.0012912700000000, 0.0018670200000000, -0.0003669500000000 ] - [ -0.0000085700000000, 0.0007524000000000, -0.0000798300000000 ] - [ -0.0123248100000000, 0.0116214700000000, 0.0019229700000000 ] - [ 0.0000239100000000, -0.0009068800000000, -0.0002241100000000 ] - [ -0.0044586100000000, 0.0001009800000000, -0.0088382000000000 ] - [ -0.0000437000000000, -0.0008363300000000, 0.0003140100000000 ] - [ 0.0014146300000000, 0.0003066400000000, -0.0015048600000000 ] - [ 0.0000487000000000, 0.0008503100000000, 0.0001026600000000 ] - [ -0.0039043300000000, -0.0057385900000000, 0.0036547800000000 ] - [ 0.0001000100000000, 0.0002427000000000, -0.0000971600000000 ] - [ 0.0003981000000000, 0.0001708000000000, 0.0000207800000000 ] - [ 0.0001218500000000, 0.0000111800000000, 0.0000117000000000 ] - [ -0.0018487000000000, 0.0001725100000000, 0.0068865000000000 ] - [ -0.0000270400000000, 0.0002831000000000, 0.0000946300000000 ] - [ 0.0001776100000000, -0.0001236600000000, -0.0003609300000000 ] - [ -0.0001155700000000, -0.0002582000000000, -0.0000907400000000 ] - [ 0.0001897600000000, 0.0008034900000000, -0.0008841000000000 ] - [ 0.0002337600000000, -0.0000600800000000, 0.0001962100000000 ] - [ -0.0004642600000000, 0.0001465700000000, 0.0002808400000000 ] - [ -0.0001633400000000, 0.0000739200000000, -0.0000037100000000 ] - [ 0.0001009000000000, -0.0001620500000000, 0.0002482200000000 ] - [ -0.0001072300000000, -0.0001975200000000, 0.0000784900000000 ] - [ -0.0011007400000000, 0.0021523600000000, 0.0011877200000000 ] - [ 0.0001120900000000, -0.0002475300000000, 0.0000942400000000 ] - [ 0.0003498000000000, 0.0001075000000000, -0.0000150900000000 ] - [ 0.0009158900000000, 0.0005086000000000, -0.0010771400000000 ] - [ 0.0019705700000000, 0.0004512500000000, 0.0001267000000000 ] - [ -0.0000246900000000, 0.0002217900000000, 0.0002210300000000 ] - [ 0.0000171600000000, 0.0001187600000000, -0.0000810900000000 ] - [ 0.0001655600000000, -0.0003620200000000, 0.0000142200000000 ] - [ 0.0067188200000000, 0.0040567600000000, 0.0044009800000000 ] - [ -0.0001165400000000, -0.0000141700000000, -0.0000116400000000 ] - [ 0.0001782400000000, 0.0005264700000000, -0.0000446900000000 ] - [ -0.0004204200000000, 0.0000467600000000, -0.0003809300000000 ] - [ 0.0013802400000000, 0.0005444900000000, 0.0010651500000000 ] - [ 0.0000384500000000, -0.0000314700000000, -0.0000841600000000 ] - [ -0.0002363800000000, 0.0005447400000000, 0.0003964600000000 ] - [ 0.0001472200000000, 0.0003206300000000, 0.0000844500000000 ] - [ -0.0005731300000000, -0.0005596500000000, -0.0003595700000000 ] - [ -0.0009407000000000, 0.0001260500000000, 0.0030022700000000 ] - [ -0.0004575600000000, 0.0005353900000000, 0.0001413500000000 ] - [ 0.0000462900000000, 0.0000540100000000, -0.0000056600000000 ] - [ -0.0003122200000000, -0.0008791700000000, 0.0022918300000000 ] - [ -0.0001229900000000, 0.0000587600000000, 0.0000402300000000 ] - [ -0.0027488300000000, 0.0015871600000000, 0.0014511100000000 ] - [ -0.0001958200000000, -0.0003022300000000, -0.0000827600000000 ] - [ 0.0050178100000000, -0.0027948300000000, -0.0031579100000000 ] - [ 0.0002593000000000, -0.0003371000000000, 0.0002012300000000 ] - [ -0.0006703500000000, -0.0010646300000000, 0.0017818900000000 ] - [ -0.0001349200000000, 0.0003149900000000, -0.0001153400000000 ] - [ -0.0002351200000000, 0.0006212800000000, 0.0005039700000000 ] - [ -0.0001460000000000, 0.0002794400000000, -0.0000009000000000 ] - [ 0.0041567700000000, -0.0020156200000000, 0.0015893200000000 ] - [ 0.0001602100000000, -0.0002949600000000, -0.0000074900000000 ] - [ -0.0012669400000000, -0.0010756300000000, -0.0015586100000000 ] - [ -0.0000049900000000, 0.0001227600000000, -0.0000224700000000 ] - [ 0.0009698300000000, 0.0021393800000000, -0.0005047500000000 ] - [ -0.0002152400000000, 0.0006385100000000, 0.0000284800000000 ] - [ -0.0001405300000000, -0.0008803600000000, -0.0000613000000000 ] - [ -0.0002274200000000, -0.0006871000000000, -0.0000083900000000 ] - [ 0.0002361000000000, -0.0008382400000000, -0.0000098000000000 ] - [ 0.0002690200000000, -0.0006317600000000, 0.0000079600000000 ] - [ 0.0020850200000000, -0.0001105700000000, 0.0021253300000000 ] - [ 0.0002296200000000, 0.0006897200000000, -0.0000023300000000 ] - [ -0.0005536200000000, 0.0006138800000000, 0.0002219400000000 ] - [ -0.0002309100000000, 0.0006992800000000, -0.0000132300000000 ] - [ 0.0009859600000000, -0.0015072400000000, 0.0007693800000000 ] - [ -0.0002052900000000, -0.0007448400000000, -0.0000305100000000 ] - [ 0.0004952900000000, -0.0034031000000000, -0.0000791400000000 ] - [ 0.0002225400000000, -0.0006998300000000, 0.0000328100000000 ] - [ 0.0000578600000000, 0.0005561800000000, 0.0000251500000000 ] - [ 0.0001849400000000, 0.0007663900000000, 0.0000119100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0051022700000000, -0.1660857700000000, -0.0231396100000000 ] - [ 0.0002365000000000, -0.0010982300000000, 0.0002983800000000 ] - [ 0.0005280100000000, 0.0014888100000000, 0.0000686400000000 ] - [ -0.0002029500000000, 0.0008494300000000, 0.0003079800000000 ] - [ 0.0000888100000000, -0.0033703300000000, 0.0011196800000000 ] - [ 0.0008087700000000, -0.0030437900000000, -0.0010596300000000 ] - [ -0.0002887900000000, -0.0016795100000000, 0.0006634900000000 ] - [ -0.0007063600000000, -0.0016811000000000, -0.0005915100000000 ] - [ -0.0006837800000000, -0.0044315200000000, 0.0001263000000000 ] - [ -0.0002162800000000, -0.0010528400000000, -0.0001611000000000 ] - [ 0.0001835800000000, 0.0009024800000000, -0.0003674300000000 ] - [ -0.0002113800000000, 0.0009026000000000, 0.0020533400000000 ] - [ -0.0009300200000000, 0.1105400700000000, 0.0219733500000000 ] - [ 0.0001961200000000, 0.0009115800000000, -0.0002312100000000 ] - [ 0.0000841000000000, 0.0005894700000000, -0.0009914300000000 ] - [ -0.0000397000000000, 0.0004679600000000, 0.0002595500000000 ] - [ 0.0002034400000000, -0.0002287200000000, 0.0000264300000000 ] - [ 0.0003809400000000, -0.0002277200000000, 0.0008490800000000 ] - [ -0.0005413000000000, 0.0017946100000000, 0.0012115100000000 ] - [ 0.0004612500000000, 0.0017953500000000, -0.0009503600000000 ] - [ 0.0003380600000000, 0.0007110900000000, -0.0005456900000000 ] - [ 0.0002622900000000, -0.0008079800000000, -0.0001839300000000 ] - [ -0.0009284900000000, 0.0036610900000000, 0.0002982600000000 ] - [ -0.0002663600000000, -0.0007636300000000, 0.0002846300000000 ] - [ -0.0005002200000000, 0.0000067500000000, -0.0007018300000000 ] - [ -0.0002226600000000, 0.0001230900000000, 0.0001489300000000 ] - [ 0.0003032000000000, 0.0019520600000000, -0.0005402300000000 ] - [ 0.0002564700000000, 0.0009855400000000, 0.0002857200000000 ] - [ 0.0006439000000000, 0.0014558500000000, 0.0008248200000000 ] - [ 0.0001453300000000, 0.0012844100000000, -0.0005097500000000 ] - [ 0.0039507900000000, 0.0118479800000000, -0.0019270800000000 ] - [ -0.0002769600000000, 0.0009685400000000, -0.0001108500000000 ] - [ 0.0094839600000000, 0.0002567700000000, 0.0136303400000000 ] - [ 0.0001116500000000, 0.0008511500000000, -0.0001319300000000 ] - [ -0.0021041500000000, 0.0005597000000000, 0.0042376900000000 ] - [ -0.0001611800000000, -0.0006917900000000, -0.0001692200000000 ] - [ -0.0010014300000000, 0.0017846300000000, -0.0014644900000000 ] - [ 0.0000323100000000, -0.0005770700000000, 0.0004469500000000 ] - [ 0.0015699600000000, -0.0017313500000000, -0.0012324400000000 ] - [ -0.0000016400000000, 0.0007521700000000, 0.0006171500000000 ] - [ 0.0033450400000000, 0.0050513300000000, 0.0002360400000000 ] - [ 0.0001765500000000, 0.0011212700000000, -0.0000272500000000 ] - [ -0.0058213500000000, 0.0010291700000000, 0.0042024800000000 ] - [ 0.0001308800000000, -0.0012661500000000, -0.0004007700000000 ] - [ -0.0122845300000000, -0.0043802100000000, -0.0180923500000000 ] - [ -0.0000889000000000, -0.0010965700000000, 0.0004726600000000 ] - [ 0.0019142800000000, 0.0019993700000000, -0.0040071300000000 ] - [ 0.0001901600000000, 0.0009342500000000, 0.0005895800000000 ] - [ 0.0154962100000000, 0.0228281900000000, 0.0038322700000000 ] - [ 0.0001353300000000, 0.0003191300000000, -0.0000377000000000 ] - [ -0.0003449000000000, -0.0014131200000000, 0.0001149800000000 ] - [ -0.0000391800000000, -0.0002493900000000, -0.0000494700000000 ] - [ 0.0004031100000000, 0.0003324700000000, -0.0048184000000000 ] - [ 0.0000769000000000, 0.0007164800000000, 0.0003229500000000 ] - [ -0.0000207200000000, -0.0014546500000000, 0.0002014900000000 ] - [ -0.0000950200000000, -0.0003528600000000, -0.0002629300000000 ] - [ -0.0014338500000000, 0.0003275000000000, 0.0010800600000000 ] - [ 0.0000579900000000, -0.0000048000000000, -0.0002779000000000 ] - [ 0.0016317900000000, -0.0016954700000000, -0.0009524400000000 ] - [ 0.0000615000000000, -0.0002133500000000, -0.0000550600000000 ] - [ 0.0002283400000000, -0.0008428600000000, 0.0009291900000000 ] - [ -0.0001665700000000, -0.0003108300000000, -0.0002022000000000 ] - [ 0.0043344900000000, -0.0058209000000000, -0.0020692900000000 ] - [ 0.0001874500000000, -0.0003581200000000, 0.0001011700000000 ] - [ -0.0002007900000000, 0.0004611800000000, -0.0004561600000000 ] - [ -0.0004253700000000, 0.0007608300000000, 0.0005734100000000 ] - [ -0.0009863600000000, 0.0013620800000000, 0.0002388400000000 ] - [ -0.0002436700000000, 0.0003208400000000, -0.0001924100000000 ] - [ 0.0002173300000000, -0.0005710600000000, 0.0000119800000000 ] - [ -0.0000267900000000, -0.0008210300000000, -0.0017190700000000 ] - [ -0.0036842500000000, -0.0024772800000000, -0.0026832400000000 ] - [ -0.0001287100000000, -0.0000305600000000, -0.0000097600000000 ] - [ -0.0000556600000000, 0.0000572200000000, -0.0000512800000000 ] - [ -0.0014924600000000, -0.0006592300000000, -0.0014756300000000 ] - [ 0.0040387100000000, 0.0044695000000000, 0.0020201900000000 ] - [ 0.0001963700000000, 0.0002011800000000, -0.0001210900000000 ] - [ -0.0009771300000000, -0.0007391900000000, 0.0005911300000000 ] - [ 0.0000492000000000, 0.0002138900000000, 0.0001425600000000 ] - [ -0.0000074400000000, 0.0001423600000000, -0.0004484900000000 ] - [ -0.0007132200000000, 0.0007382800000000, 0.0063206200000000 ] - [ -0.0007729600000000, -0.0002971400000000, 0.0010764100000000 ] - [ 0.0000122700000000, 0.0000501100000000, -0.0001510600000000 ] - [ -0.0046995700000000, 0.0052173900000000, 0.0065552200000000 ] - [ -0.0003559300000000, 0.0004021000000000, -0.0000621800000000 ] - [ -0.0041958100000000, 0.0254900500000000, -0.0070683600000000 ] - [ -0.0001736600000000, -0.0001978600000000, -0.0001445400000000 ] - [ 0.0008495500000000, -0.0003321500000000, -0.0012370300000000 ] - [ 0.0002767800000000, -0.0002068000000000, 0.0003145700000000 ] - [ -0.0014730500000000, -0.0045482800000000, 0.0035033300000000 ] - [ -0.0000472200000000, 0.0002384500000000, -0.0003347400000000 ] - [ 0.0004209300000000, 0.0000824600000000, 0.0019614600000000 ] - [ -0.0001899600000000, -0.0001791500000000, -0.0003452700000000 ] - [ 0.0022749200000000, 0.0000719700000000, 0.0002816400000000 ] - [ 0.0000617600000000, -0.0001901000000000, -0.0000308000000000 ] - [ -0.0034970700000000, -0.0025488300000000, -0.0035365100000000 ] - [ -0.0002944900000000, -0.0001564500000000, 0.0001228500000000 ] - [ 0.0001812600000000, 0.0020622900000000, -0.0000324300000000 ] - [ -0.0001719000000000, 0.0008041800000000, -0.0000937400000000 ] - [ 0.0007829400000000, -0.0020945300000000, 0.0004883500000000 ] - [ -0.0001746300000000, -0.0007919900000000, -0.0000954200000000 ] - [ 0.0003619200000000, -0.0012003700000000, -0.0005323200000000 ] - [ 0.0002238500000000, -0.0007466600000000, 0.0000217500000000 ] - [ -0.0019008900000000, 0.0033293100000000, -0.0016208700000000 ] - [ 0.0001636700000000, 0.0007894200000000, 0.0000321700000000 ] - [ -0.0012168800000000, -0.0004622900000000, 0.0007162300000000 ] - [ -0.0003073600000000, 0.0005943000000000, -0.0000959700000000 ] - [ 0.0026923000000000, -0.0021333900000000, 0.0026353500000000 ] - [ -0.0002589300000000, -0.0006322000000000, -0.0000762100000000 ] - [ 0.0011764600000000, -0.0003967900000000, -0.0006080700000000 ] - [ 0.0002642700000000, -0.0005932500000000, 0.0000743500000000 ] - [ 0.0002184900000000, -0.0006076500000000, -0.0000155100000000 ] - [ 0.0002506700000000, 0.0005831200000000, 0.0000033200000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0051575800000000, 0.1671633100000000, 0.0250548700000000 ] - [ 0.0002407300000000, -0.0007462600000000, 0.0001646800000000 ] - [ -0.0009955100000000, 0.0003483600000000, 0.0003943200000000 ] - [ -0.0002747300000000, 0.0009959000000000, 0.0001559000000000 ] - [ 0.0003803600000000, 0.0015249500000000, -0.0015975500000000 ] - [ -0.0003284000000000, 0.0011933500000000, 0.0005904400000000 ] - [ -0.0001844500000000, -0.0001645100000000, -0.0001991300000000 ] - [ 0.0002255500000000, -0.0001660100000000, 0.0010493000000000 ] - [ 0.0002139500000000, 0.0025805500000000, -0.0005858800000000 ] - [ -0.0002600800000000, -0.0007890000000000, -0.0003045400000000 ] - [ 0.0002943400000000, 0.0009382400000000, 0.0008288400000000 ] - [ 0.0006882400000000, 0.0009384900000000, -0.0015772300000000 ] - [ 0.0014196700000000, -0.1132744300000000, -0.0235298400000000 ] - [ 0.0002822100000000, 0.0009322100000000, -0.0002320900000000 ] - [ -0.0005588600000000, 0.0012531300000000, 0.0005267800000000 ] - [ -0.0004365200000000, 0.0013734500000000, -0.0007213700000000 ] - [ 0.0002755700000000, -0.0016143800000000, 0.0004386300000000 ] - [ 0.0000957900000000, -0.0016132200000000, -0.0003790300000000 ] - [ 0.0000638100000000, 0.0000529500000000, -0.0007444300000000 ] - [ -0.0009349100000000, 0.0000537700000000, 0.0014075300000000 ] - [ 0.0001405800000000, -0.0025483600000000, 0.0000762200000000 ] - [ 0.0002142800000000, -0.0010359100000000, -0.0002808400000000 ] - [ 0.0004462800000000, -0.0054733100000000, 0.0001705900000000 ] - [ -0.0002106500000000, -0.0010788600000000, 0.0001796900000000 ] - [ 0.0000221400000000, -0.0018463200000000, 0.0002356800000000 ] - [ -0.0002521400000000, -0.0019613300000000, -0.0006104400000000 ] - [ 0.0001733600000000, -0.0001028300000000, 0.0010053500000000 ] - [ 0.0002222500000000, 0.0008579700000000, 0.0001770900000000 ] - [ -0.0001643900000000, 0.0003901500000000, -0.0012911400000000 ] - [ 0.0003324900000000, 0.0005638300000000, 0.0000445300000000 ] - [ -0.0043728400000000, -0.0098644000000000, 0.0014387900000000 ] - [ -0.0002005000000000, 0.0008765300000000, -0.0003537100000000 ] - [ -0.0093924900000000, 0.0015657100000000, -0.0136009300000000 ] - [ -0.0000704600000000, 0.0009391600000000, 0.0001289300000000 ] - [ 0.0021280400000000, -0.0023617200000000, -0.0042064100000000 ] - [ 0.0002004400000000, -0.0010992200000000, 0.0001689000000000 ] - [ 0.0009622300000000, -0.0035763000000000, 0.0014639200000000 ] - [ -0.0000709300000000, -0.0012103600000000, -0.0004459500000000 ] - [ -0.0015969400000000, 0.0035104600000000, 0.0012255300000000 ] - [ -0.0000346200000000, 0.0010384800000000, -0.0006180600000000 ] - [ -0.0032942100000000, -0.0032447800000000, -0.0002415100000000 ] - [ -0.0001381000000000, 0.0006687200000000, 0.0000244400000000 ] - [ 0.0058447200000000, -0.0028714300000000, -0.0041539000000000 ] - [ -0.0000914600000000, -0.0005245500000000, 0.0003969500000000 ] - [ 0.0121839400000000, 0.0026227000000000, 0.0179910600000000 ] - [ 0.0000499700000000, -0.0006945100000000, -0.0004724600000000 ] - [ -0.0019276400000000, -0.0002284700000000, 0.0039688500000000 ] - [ -0.0002285600000000, 0.0008551000000000, -0.0005893800000000 ] - [ -0.0144086400000000, -0.0216332500000000, -0.0036270900000000 ] - [ 0.0001210900000000, 0.0002355500000000, -0.0001208800000000 ] - [ 0.0005438900000000, 0.0014056900000000, -0.0001139500000000 ] - [ 0.0002372300000000, 0.0002447700000000, 0.0000498000000000 ] - [ -0.0001573600000000, 0.0002200900000000, 0.0049672100000000 ] - [ 0.0001727700000000, -0.0001589900000000, -0.0001522500000000 ] - [ -0.0002353500000000, 0.0009018800000000, -0.0003594600000000 ] - [ -0.0001583600000000, -0.0002014800000000, 0.0000987900000000 ] - [ 0.0016260500000000, -0.0003259600000000, -0.0010753600000000 ] - [ 0.0001419100000000, 0.0000074100000000, 0.0002779300000000 ] - [ -0.0018118700000000, 0.0016780800000000, 0.0009415400000000 ] - [ -0.0002590700000000, 0.0002087800000000, 0.0000559300000000 ] - [ -0.0004850900000000, 0.0002891100000000, -0.0007686400000000 ] - [ -0.0000891800000000, -0.0002415400000000, 0.0003611000000000 ] - [ -0.0040442100000000, 0.0052183800000000, 0.0022003500000000 ] - [ 0.0000643000000000, -0.0001956100000000, 0.0000646200000000 ] - [ -0.0000588000000000, 0.0000931200000000, 0.0003012200000000 ] - [ 0.0001695100000000, -0.0002051700000000, -0.0007320500000000 ] - [ 0.0007291900000000, -0.0008061600000000, -0.0000749000000000 ] - [ -0.0000027400000000, 0.0002355000000000, 0.0003660600000000 ] - [ 0.0000332500000000, 0.0000162000000000, -0.0001803800000000 ] - [ 0.0002754100000000, 0.0002662500000000, 0.0015386900000000 ] - [ 0.0034918500000000, 0.0024787600000000, 0.0026920400000000 ] - [ -0.0000746500000000, 0.0000273600000000, 0.0000107500000000 ] - [ 0.0003033900000000, 0.0004991900000000, -0.0001204100000000 ] - [ 0.0017387600000000, 0.0012081800000000, 0.0013083400000000 ] - [ -0.0038094300000000, -0.0044455700000000, -0.0020025200000000 ] - [ -0.0000048700000000, -0.0002161100000000, 0.0001210100000000 ] - [ 0.0012151000000000, 0.0012932300000000, -0.0004090400000000 ] - [ 0.0002078300000000, 0.0003407400000000, 0.0000167700000000 ] - [ -0.0002457400000000, -0.0006954500000000, 0.0002859900000000 ] - [ 0.0004629200000000, -0.0012980400000000, -0.0064555300000000 ] - [ 0.0009646300000000, 0.0003114000000000, -0.0010720000000000 ] - [ 0.0001908000000000, -0.0000518600000000, 0.0001515700000000 ] - [ 0.0044379800000000, -0.0052768300000000, -0.0064682200000000 ] - [ 0.0001538700000000, -0.0003993400000000, 0.0000619100000000 ] - [ 0.0035372000000000, -0.0250349600000000, 0.0064790100000000 ] - [ -0.0000784400000000, -0.0003561800000000, 0.0003106700000000 ] - [ -0.0006042000000000, -0.0002098800000000, 0.0014022900000000 ] - [ -0.0000209600000000, -0.0003479600000000, -0.0001511600000000 ] - [ 0.0011949200000000, 0.0050421800000000, -0.0036211400000000 ] - [ -0.0002020600000000, 0.0003173700000000, 0.0001655300000000 ] - [ -0.0006732400000000, 0.0004758600000000, -0.0017858500000000 ] - [ -0.0000669300000000, 0.0007340100000000, 0.0005019200000000 ] - [ -0.0020115200000000, -0.0006167500000000, -0.0004535700000000 ] - [ 0.0001864100000000, -0.0003649800000000, -0.0001397500000000 ] - [ 0.0032779300000000, 0.0025335000000000, 0.0035088900000000 ] - [ 0.0000919400000000, 0.0001536100000000, -0.0001224600000000 ] - [ -0.0006358200000000, -0.0006784800000000, 0.0000330500000000 ] - [ -0.0002855200000000, 0.0005756700000000, 0.0000939800000000 ] - [ -0.0012378000000000, 0.0007171600000000, -0.0004870100000000 ] - [ -0.0002781400000000, -0.0005924500000000, 0.0000950800000000 ] - [ 0.0000942200000000, -0.0001808100000000, 0.0005299500000000 ] - [ 0.0002305100000000, -0.0006375900000000, -0.0000215400000000 ] - [ 0.0023426800000000, -0.0019413700000000, 0.0016095500000000 ] - [ 0.0002918600000000, 0.0005929700000000, -0.0000312500000000 ] - [ 0.0007489000000000, 0.0018373000000000, -0.0007075800000000 ] - [ -0.0001466500000000, 0.0007890900000000, 0.0000955700000000 ] - [ -0.0031505900000000, 0.0007510400000000, -0.0026324400000000 ] - [ -0.0001958100000000, -0.0007509700000000, 0.0000762700000000 ] - [ -0.0007138100000000, -0.0009788800000000, 0.0006014200000000 ] - [ 0.0001897200000000, -0.0007911100000000, -0.0000734700000000 ] - [ 0.0002360100000000, 0.0019863000000000, 0.0000165000000000 ] - [ 0.0002036600000000, 0.0008010100000000, -0.0000033600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000230700000000, -0.0253932800000000, -0.0260080200000000 ] - [ 0.0002284500000000, -0.0008548000000000, 0.0009619800000000 ] - [ -0.0000940800000000, 0.0010835300000000, -0.0001250200000000 ] - [ -0.0002337500000000, 0.0008464400000000, 0.0007457300000000 ] - [ 0.0026083500000000, -0.0022813400000000, 0.0051125800000000 ] - [ -0.0000823300000000, -0.0000974600000000, 0.0014477900000000 ] - [ -0.0007902600000000, -0.0017427100000000, 0.0014438400000000 ] - [ 0.0004775600000000, -0.0004914600000000, 0.0014403400000000 ] - [ 0.0002898600000000, -0.0012802400000000, -0.0030402400000000 ] - [ -0.0002596400000000, -0.0009923800000000, 0.0004426400000000 ] - [ -0.0000615600000000, -0.0008999200000000, 0.0001276300000000 ] - [ 0.0004379400000000, 0.0015181800000000, 0.0001311000000000 ] - [ -0.0000675800000000, 0.0237690600000000, 0.0017477900000000 ] - [ 0.0002647900000000, 0.0009218600000000, 0.0003356300000000 ] - [ -0.0001368000000000, 0.0001608900000000, -0.0008548400000000 ] - [ -0.0003385300000000, 0.0014118500000000, -0.0000034500000000 ] - [ 0.0002478700000000, -0.0003084800000000, 0.0001963200000000 ] - [ 0.0002222000000000, -0.0011273800000000, 0.0001988800000000 ] - [ -0.0001136000000000, 0.0021018000000000, 0.0011686200000000 ] - [ -0.0012172300000000, -0.0000537100000000, 0.0011702800000000 ] - [ 0.0002831400000000, -0.0006099700000000, -0.0005743700000000 ] - [ 0.0002295200000000, -0.0009704300000000, 0.0002599500000000 ] - [ -0.0005135000000000, -0.0008574700000000, 0.0001975900000000 ] - [ -0.0002427600000000, -0.0008690600000000, 0.0007471900000000 ] - [ -0.0002352100000000, -0.0004533700000000, -0.0009485900000000 ] - [ -0.0002460200000000, -0.0013003800000000, 0.0001145900000000 ] - [ -0.0000777200000000, 0.0016959100000000, -0.0017060400000000 ] - [ 0.0002649200000000, 0.0008674200000000, 0.0008461100000000 ] - [ -0.0006418600000000, 0.0019816900000000, 0.0006366600000000 ] - [ 0.0004012300000000, 0.0006465300000000, 0.0003716400000000 ] - [ -0.0053204600000000, -0.0007761500000000, -0.0056175500000000 ] - [ -0.0001812800000000, 0.0010442200000000, 0.0004014600000000 ] - [ 0.0074080200000000, 0.0036280700000000, 0.0060031100000000 ] - [ -0.0002125000000000, 0.0007828900000000, 0.0019876700000000 ] - [ -0.0003714300000000, -0.0003102800000000, -0.0002084000000000 ] - [ 0.0001128900000000, -0.0008859600000000, 0.0013944300000000 ] - [ -0.0005963200000000, -0.0010762500000000, -0.0016650000000000 ] - [ -0.0001605100000000, -0.0009150900000000, 0.0012998300000000 ] - [ -0.0037558500000000, -0.0015342500000000, -0.0012954100000000 ] - [ 0.0000752200000000, 0.0012274200000000, 0.0018326000000000 ] - [ 0.0003932700000000, 0.0004703300000000, -0.0002237200000000 ] - [ -0.0003507500000000, 0.0005022000000000, 0.0009008800000000 ] - [ -0.0148278100000000, 0.0142618700000000, -0.0042707200000000 ] - [ 0.0002027300000000, -0.0009109000000000, 0.0018967900000000 ] - [ 0.0118770400000000, -0.0013193100000000, 0.0178766300000000 ] - [ -0.0005314500000000, -0.0009498800000000, 0.0025399700000000 ] - [ 0.0018732100000000, 0.0003127700000000, -0.0048372600000000 ] - [ 0.0000502000000000, 0.0009174800000000, 0.0015059500000000 ] - [ 0.0027362900000000, 0.0028202200000000, 0.0040093200000000 ] - [ -0.0002547000000000, 0.0002829300000000, -0.0010865100000000 ] - [ 0.0005306300000000, 0.0001716900000000, 0.0010870500000000 ] - [ 0.0001667000000000, 0.0000558300000000, -0.0006936100000000 ] - [ -0.0009302500000000, -0.0007095300000000, -0.0012480200000000 ] - [ 0.0007582400000000, 0.0003459100000000, -0.0010629400000000 ] - [ -0.0003766400000000, -0.0004723800000000, 0.0006368200000000 ] - [ 0.0002418200000000, -0.0002577700000000, -0.0008326100000000 ] - [ 0.0012141700000000, 0.0007507000000000, 0.0002166700000000 ] - [ 0.0001815700000000, -0.0002301100000000, -0.0007282200000000 ] - [ 0.0004099900000000, -0.0004081100000000, 0.0002942700000000 ] - [ -0.0001858500000000, 0.0000147100000000, -0.0006563000000000 ] - [ 0.0004822000000000, -0.0001901900000000, 0.0011367300000000 ] - [ -0.0004426500000000, -0.0004099600000000, -0.0005619100000000 ] - [ 0.0002816800000000, -0.0002250200000000, -0.0004683500000000 ] - [ 0.0004442100000000, -0.0002672500000000, -0.0006340900000000 ] - [ 0.0002603000000000, 0.0001956400000000, -0.0011030200000000 ] - [ 0.0003790600000000, 0.0006979900000000, -0.0004284900000000 ] - [ 0.0007711700000000, 0.0008100000000000, 0.0020268400000000 ] - [ -0.0005159100000000, 0.0002201300000000, -0.0008817000000000 ] - [ -0.0004666300000000, 0.0002736800000000, -0.0007791900000000 ] - [ 0.0003406300000000, -0.0004511800000000, 0.0000254200000000 ] - [ -0.0022204000000000, -0.0019470500000000, -0.0006376500000000 ] - [ 0.0000558800000000, 0.0001355200000000, -0.0007587400000000 ] - [ -0.0001155200000000, 0.0003084100000000, -0.0004782600000000 ] - [ 0.0003367500000000, 0.0003625600000000, 0.0001891600000000 ] - [ -0.0036745200000000, -0.0022651800000000, -0.0015987400000000 ] - [ 0.0003457200000000, 0.0001734200000000, -0.0008369700000000 ] - [ -0.0003516600000000, 0.0002715000000000, 0.0005439500000000 ] - [ 0.0005549200000000, 0.0003697800000000, -0.0005981900000000 ] - [ 0.0002934400000000, -0.0008748600000000, -0.0016735700000000 ] - [ 0.0006562400000000, -0.0005748600000000, -0.0051485500000000 ] - [ -0.0004284000000000, 0.0004266000000000, 0.0012769800000000 ] - [ 0.0000888400000000, -0.0000413500000000, -0.0006876400000000 ] - [ -0.0012961900000000, 0.0007343700000000, 0.0097013600000000 ] - [ -0.0001830600000000, -0.0000192300000000, -0.0009561100000000 ] - [ -0.0017048200000000, -0.0042707700000000, -0.0026862900000000 ] - [ -0.0005370300000000, -0.0002415100000000, -0.0011529800000000 ] - [ 0.0052462400000000, -0.0033873900000000, -0.0027777900000000 ] - [ 0.0002622300000000, -0.0002144500000000, -0.0009296700000000 ] - [ -0.0023847600000000, -0.0032160400000000, 0.0038361800000000 ] - [ 0.0002341200000000, 0.0003021800000000, -0.0008928100000000 ] - [ 0.0005027600000000, 0.0007520600000000, 0.0020944000000000 ] - [ -0.0005714300000000, 0.0001481700000000, -0.0007505500000000 ] - [ 0.0040656400000000, -0.0022057200000000, 0.0049334800000000 ] - [ -0.0003275300000000, -0.0002652000000000, -0.0011153000000000 ] - [ 0.0006457300000000, 0.0008067600000000, 0.0006813500000000 ] - [ 0.0002289200000000, 0.0003862600000000, -0.0007824300000000 ] - [ 0.0013683200000000, 0.0022940700000000, 0.0000329500000000 ] - [ -0.0003216100000000, 0.0005698200000000, -0.0003537900000000 ] - [ 0.0000283300000000, -0.0007233600000000, 0.0004562400000000 ] - [ -0.0001793600000000, -0.0007315400000000, -0.0002319400000000 ] - [ 0.0002943700000000, -0.0009173600000000, 0.0000020100000000 ] - [ 0.0002382600000000, -0.0006365300000000, -0.0002094100000000 ] - [ -0.0003405100000000, 0.0009839500000000, -0.0001391500000000 ] - [ 0.0002739500000000, 0.0006845100000000, -0.0003323300000000 ] - [ -0.0008874100000000, 0.0002631100000000, 0.0008777700000000 ] - [ -0.0002646300000000, 0.0006700100000000, -0.0002565500000000 ] - [ -0.0037367800000000, 0.0016818700000000, -0.0027478000000000 ] - [ -0.0000798800000000, -0.0008150200000000, -0.0004065400000000 ] - [ 0.0010850200000000, -0.0038946500000000, 0.0005557200000000 ] - [ 0.0001931700000000, -0.0006851000000000, -0.0003284100000000 ] - [ 0.0000667700000000, 0.0009324500000000, 0.0000735600000000 ] - [ 0.0002493400000000, 0.0007613200000000, -0.0001607000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0006944900000000, 0.0227951400000000, 0.0258766700000000 ] - [ 0.0002489200000000, -0.0009889900000000, -0.0004989200000000 ] - [ -0.0003784100000000, 0.0007581000000000, 0.0005870200000000 ] - [ -0.0002439100000000, 0.0009988500000000, -0.0002816300000000 ] - [ -0.0021039400000000, 0.0004352200000000, -0.0055323700000000 ] - [ 0.0005607100000000, -0.0017479500000000, -0.0019164900000000 ] - [ 0.0003113800000000, -0.0001026300000000, -0.0009771800000000 ] - [ -0.0009584800000000, -0.0013544300000000, -0.0009809000000000 ] - [ -0.0007759900000000, -0.0005686000000000, 0.0025800300000000 ] - [ -0.0002172700000000, -0.0008494600000000, -0.0009076200000000 ] - [ 0.0005385900000000, 0.0027309100000000, 0.0003363900000000 ] - [ 0.0000414900000000, 0.0003217100000000, 0.0003399400000000 ] - [ 0.0005937100000000, -0.0217152700000000, -0.0019954900000000 ] - [ 0.0002138700000000, 0.0009214800000000, -0.0007983100000000 ] - [ -0.0003393500000000, 0.0016795600000000, 0.0003886700000000 ] - [ -0.0001384000000000, 0.0004312200000000, -0.0004592000000000 ] - [ 0.0002313600000000, -0.0015368000000000, 0.0002676400000000 ] - [ 0.0002528900000000, -0.0007156100000000, 0.0002699700000000 ] - [ -0.0003583800000000, -0.0002559000000000, -0.0007089500000000 ] - [ 0.0007438700000000, 0.0019027900000000, -0.0007071800000000 ] - [ 0.0001948100000000, -0.0012323600000000, 0.0001069800000000 ] - [ 0.0002467700000000, -0.0008740000000000, -0.0007245600000000 ] - [ 0.0000386200000000, -0.0009854000000000, 0.0002577300000000 ] - [ -0.0002338700000000, -0.0009742400000000, -0.0002825700000000 ] - [ -0.0002400900000000, -0.0013910100000000, 0.0004814000000000 ] - [ -0.0002286000000000, -0.0005415000000000, -0.0005757600000000 ] - [ 0.0005409100000000, 0.0001508000000000, 0.0021748700000000 ] - [ 0.0002134000000000, 0.0009764200000000, -0.0003833100000000 ] - [ 0.0011068800000000, -0.0001337100000000, -0.0011117900000000 ] - [ 0.0000761600000000, 0.0012012500000000, -0.0008355000000000 ] - [ 0.0048594800000000, 0.0025897200000000, 0.0051943200000000 ] - [ -0.0002953300000000, 0.0008017200000000, -0.0008660700000000 ] - [ -0.0073796500000000, -0.0017871400000000, -0.0061690500000000 ] - [ 0.0002535700000000, 0.0010076100000000, -0.0019884900000000 ] - [ 0.0003957100000000, -0.0014827900000000, 0.0002434600000000 ] - [ -0.0000716300000000, -0.0009059700000000, -0.0013918000000000 ] - [ 0.0005509700000000, -0.0007091200000000, 0.0016598400000000 ] - [ 0.0001215200000000, -0.0008739800000000, -0.0012982800000000 ] - [ 0.0037313300000000, 0.0033489300000000, 0.0013101300000000 ] - [ -0.0001106400000000, 0.0005658600000000, -0.0018358400000000 ] - [ -0.0003515200000000, 0.0013227100000000, 0.0002282900000000 ] - [ 0.0003856300000000, 0.0012843200000000, -0.0009049900000000 ] - [ 0.0147998200000000, -0.0159818700000000, 0.0042715400000000 ] - [ -0.0001642100000000, -0.0008774400000000, -0.0018981900000000 ] - [ -0.0119603900000000, -0.0003926100000000, -0.0179544900000000 ] - [ 0.0004891100000000, -0.0008400000000000, -0.0025336100000000 ] - [ -0.0019118000000000, 0.0014798000000000, 0.0048255400000000 ] - [ -0.0000892000000000, 0.0008716900000000, -0.0015053300000000 ] - [ -0.0023437300000000, -0.0021667000000000, -0.0041054600000000 ] - [ 0.0005107600000000, 0.0002714600000000, 0.0009271000000000 ] - [ -0.0003312000000000, -0.0001764800000000, -0.0010831200000000 ] - [ 0.0000325700000000, -0.0000587600000000, 0.0006926100000000 ] - [ 0.0011578600000000, 0.0012591000000000, 0.0014594700000000 ] - [ -0.0005075700000000, 0.0002089200000000, 0.0012304500000000 ] - [ 0.0001218000000000, -0.0000810600000000, -0.0007940500000000 ] - [ -0.0004947800000000, -0.0002961600000000, 0.0006678400000000 ] - [ -0.0010135800000000, -0.0007569200000000, -0.0002245900000000 ] - [ 0.0000196700000000, 0.0002305200000000, 0.0007293700000000 ] - [ -0.0005954300000000, 0.0003950300000000, -0.0003043900000000 ] - [ -0.0000139800000000, -0.0000172200000000, 0.0006566000000000 ] - [ -0.0007357400000000, -0.0003629000000000, -0.0009731700000000 ] - [ 0.0001865400000000, -0.0001426200000000, 0.0007199100000000 ] - [ 0.0000054300000000, -0.0003573300000000, 0.0006047500000000 ] - [ -0.0001925200000000, -0.0002859300000000, 0.0007985700000000 ] - [ -0.0005184500000000, 0.0003566000000000, 0.0009505200000000 ] - [ -0.0006334000000000, -0.0001478200000000, 0.0002646500000000 ] - [ -0.0010222000000000, -0.0002570800000000, -0.0018729700000000 ] - [ 0.0002690900000000, 0.0003356600000000, 0.0010549000000000 ] - [ 0.0007143200000000, -0.0008235600000000, 0.0006088300000000 ] - [ -0.0000937000000000, -0.0001022100000000, -0.0002066200000000 ] - [ 0.0020697100000000, 0.0019742900000000, 0.0006833100000000 ] - [ -0.0002595800000000, -0.0001392500000000, 0.0007589800000000 ] - [ 0.0003658400000000, 0.0002501500000000, 0.0003083600000000 ] - [ -0.0000826200000000, 0.0001918200000000, -0.0003524000000000 ] - [ 0.0038792300000000, 0.0022699200000000, 0.0015976200000000 ] - [ -0.0001521800000000, -0.0001871500000000, 0.0008356300000000 ] - [ 0.0005947100000000, 0.0002855500000000, -0.0003662700000000 ] - [ -0.0002965100000000, 0.0001858600000000, 0.0007561900000000 ] - [ -0.0005470800000000, 0.0003151600000000, 0.0015072000000000 ] - [ -0.0009098400000000, 0.0000110400000000, 0.0049851700000000 ] - [ 0.0006234200000000, -0.0004192600000000, -0.0012718600000000 ] - [ 0.0001147400000000, 0.0000390800000000, 0.0006871700000000 ] - [ 0.0007377500000000, -0.0005045100000000, -0.0092716400000000 ] - [ -0.0000178700000000, 0.0000208500000000, 0.0009554900000000 ] - [ 0.0014203700000000, 0.0038491700000000, 0.0028185800000000 ] - [ 0.0002846100000000, -0.0003131900000000, 0.0013166800000000 ] - [ -0.0049714200000000, 0.0028220700000000, 0.0029282200000000 ] - [ -0.0000058600000000, -0.0003405600000000, 0.0010909000000000 ] - [ 0.0021244200000000, 0.0037793000000000, -0.0039931200000000 ] - [ -0.0004837500000000, 0.0002542100000000, 0.0007237300000000 ] - [ -0.0007558700000000, -0.0001931900000000, -0.0019263000000000 ] - [ 0.0003138600000000, 0.0004081600000000, 0.0009068000000000 ] - [ -0.0037833800000000, 0.0016369300000000, -0.0050757900000000 ] - [ 0.0005768800000000, -0.0002900100000000, 0.0009447500000000 ] - [ -0.0008500800000000, -0.0008031000000000, -0.0006889200000000 ] - [ -0.0004295900000000, -0.0003873200000000, 0.0007812600000000 ] - [ -0.0018277400000000, -0.0009218200000000, -0.0000392900000000 ] - [ -0.0001366900000000, 0.0008091200000000, 0.0003538500000000 ] - [ -0.0004816300000000, -0.0006596200000000, -0.0004541400000000 ] - [ -0.0002739600000000, -0.0006522900000000, 0.0002312800000000 ] - [ 0.0001620500000000, -0.0004659600000000, -0.0000063000000000 ] - [ 0.0002161600000000, -0.0007475200000000, 0.0002091400000000 ] - [ 0.0008091000000000, 0.0003881500000000, 0.0001571000000000 ] - [ 0.0001821500000000, 0.0006974200000000, 0.0003326400000000 ] - [ 0.0004322700000000, 0.0011188000000000, -0.0008764400000000 ] - [ -0.0001889000000000, 0.0007142600000000, 0.0002558100000000 ] - [ 0.0032876100000000, -0.0030750600000000, 0.0027543100000000 ] - [ -0.0003735500000000, -0.0005699000000000, 0.0004055800000000 ] - [ -0.0006260500000000, 0.0024902700000000, -0.0005556900000000 ] - [ 0.0002608200000000, -0.0006999400000000, 0.0003284700000000 ] - [ 0.0003869200000000, 0.0004520600000000, -0.0000742900000000 ] - [ 0.0002049000000000, 0.0006244100000000, 0.0001604600000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0126442600000000, 0.0084765100000000, 0.0075760400000000 ] - [ 0.0002337400000000, -0.0008311300000000, -0.0000007100000000 ] - [ 0.0004666300000000, -0.0000665100000000, 0.0008079200000000 ] - [ -0.0002131500000000, 0.0009736900000000, 0.0003727900000000 ] - [ 0.0126442600000000, 0.0084765100000000, -0.0075760400000000 ] - [ 0.0002337400000000, -0.0008311300000000, 0.0000007100000000 ] - [ 0.0031774900000000, -0.0025164400000000, 0.0039849900000000 ] - [ -0.0000314800000000, -0.0009380600000000, 0.0001380500000000 ] - [ 0.0031774900000000, -0.0025164400000000, -0.0039849900000000 ] - [ -0.0000314800000000, -0.0009380600000000, -0.0001380500000000 ] - [ -0.0002176300000000, 0.0030242900000000, -0.0001505800000000 ] - [ 0.0002247600000000, 0.0011022000000000, 0.0003246200000000 ] - [ -0.0002176300000000, 0.0030242900000000, 0.0001505800000000 ] - [ 0.0002247600000000, 0.0011022000000000, -0.0003246200000000 ] - [ 0.0004666300000000, -0.0000665100000000, -0.0008079200000000 ] - [ -0.0002131500000000, 0.0009736900000000, -0.0003727900000000 ] - [ -0.0010229000000000, 0.0024075800000000, 0.0006090200000000 ] - [ 0.0002664700000000, -0.0007646100000000, -0.0001345400000000 ] - [ 0.0042827000000000, -0.0113061300000000, -0.0116841900000000 ] - [ -0.0002121300000000, 0.0008536100000000, 0.0007428800000000 ] - [ -0.0010229000000000, 0.0024075800000000, -0.0006090200000000 ] - [ 0.0002664700000000, -0.0007646100000000, 0.0001345400000000 ] - [ -0.0016680100000000, -0.0028393400000000, -0.0016602900000000 ] - [ -0.0003052600000000, -0.0011307600000000, 0.0001617800000000 ] - [ -0.0016680100000000, -0.0028393400000000, 0.0016602900000000 ] - [ -0.0003052600000000, -0.0011307600000000, -0.0001617800000000 ] - [ 0.0125591900000000, 0.0067987200000000, -0.0146087900000000 ] - [ 0.0002357500000000, 0.0008116800000000, 0.0004156000000000 ] - [ 0.0125591900000000, 0.0067987200000000, 0.0146087900000000 ] - [ 0.0002357500000000, 0.0008116800000000, -0.0004156000000000 ] - [ 0.0042827000000000, -0.0113061300000000, 0.0116841900000000 ] - [ -0.0002121300000000, 0.0008536100000000, -0.0007428800000000 ] - [ -0.5832583900000000, -0.0999284500000000, 0.0000000000000000 ] - [ -0.0007690100000000, 0.0006449000000000, 0.0000000000000000 ] - [ -0.0032632800000000, 0.0002225000000000, 0.0023054500000000 ] - [ -0.0032632800000000, 0.0002225000000000, -0.0023054500000000 ] - [ -0.0030494500000000, -0.0040160400000000, 0.0000000000000000 ] - [ -0.0005544900000000, -0.0010007600000000, 0.0000000000000000 ] - [ -0.0085383900000000, 0.0023931000000000, -0.0039365200000000 ] - [ -0.0085383900000000, 0.0023931000000000, 0.0039365200000000 ] - [ 0.0033187100000000, 0.0016333200000000, -0.0030357200000000 ] - [ 0.0033187100000000, 0.0016333200000000, 0.0030357200000000 ] - [ 0.0191474600000000, -0.0039727400000000, 0.0000000000000000 ] - [ 0.0006016800000000, -0.0009711200000000, 0.0000000000000000 ] - [ 0.0048318900000000, -0.0007517900000000, 0.0041807700000000 ] - [ 0.0048318900000000, -0.0007517900000000, -0.0041807700000000 ] - [ 0.0049400600000000, 0.0007149300000000, 0.0000000000000000 ] - [ 0.0004380600000000, 0.0009010500000000, 0.0000000000000000 ] - [ 0.1273279200000000, 0.0106157800000000, 0.1231404900000000 ] - [ 0.0004184700000000, 0.0002430700000000, 0.0001331400000000 ] - [ 0.0030699000000000, 0.0018139300000000, 0.0000000000000000 ] - [ 0.0004165000000000, 0.0001874000000000, 0.0000000000000000 ] - [ 0.1273279200000000, 0.0106157800000000, -0.1231404900000000 ] - [ 0.0004184700000000, 0.0002430700000000, -0.0001331400000000 ] - [ 0.0009745700000000, -0.0005380400000000, -0.0008178500000000 ] - [ 0.0000478700000000, -0.0003638500000000, -0.0002122700000000 ] - [ 0.0034397100000000, -0.0010991300000000, -0.0017680700000000 ] - [ 0.0034397100000000, -0.0010991300000000, 0.0017680700000000 ] - [ 0.0020633000000000, -0.0014494000000000, 0.0007709700000000 ] - [ 0.0020633000000000, -0.0014494000000000, -0.0007709700000000 ] - [ 0.0009745700000000, -0.0005380400000000, 0.0008178500000000 ] - [ 0.0000478700000000, -0.0003638500000000, 0.0002122700000000 ] - [ 0.0020979900000000, 0.0000801300000000, -0.0018338000000000 ] - [ 0.0008244300000000, -0.0006181900000000, 0.0001773300000000 ] - [ 0.0036076100000000, 0.0013685600000000, -0.0057385000000000 ] - [ 0.0008045000000000, -0.0001982300000000, 0.0013105000000000 ] - [ 0.0036076100000000, 0.0013685600000000, 0.0057385000000000 ] - [ 0.0008045000000000, -0.0001982300000000, -0.0013105000000000 ] - [ 0.0020979900000000, 0.0000801300000000, 0.0018338000000000 ] - [ 0.0008244300000000, -0.0006181900000000, -0.0001773300000000 ] - [ 0.1927613800000000, 0.1556809000000000, 0.0000000000000000 ] - [ 0.0003638600000000, 0.0002979200000000, 0.0000000000000000 ] - [ -0.0022782600000000, -0.0008293800000000, -0.0023238800000000 ] - [ -0.0003858100000000, -0.0000407200000000, 0.0003904100000000 ] - [ -0.0024152600000000, -0.0012615800000000, 0.0000554000000000 ] - [ -0.0024152600000000, -0.0012615800000000, -0.0000554000000000 ] - [ -0.0022782600000000, -0.0008293800000000, 0.0023238800000000 ] - [ -0.0003858100000000, -0.0000407200000000, -0.0003904100000000 ] - [ -0.0039416000000000, 0.0000363900000000, 0.0034110100000000 ] - [ -0.0006346000000000, -0.0005140600000000, -0.0010820900000000 ] - [ -0.0025316800000000, 0.0012122700000000, 0.0000000000000000 ] - [ -0.0001339300000000, 0.0000917900000000, 0.0000000000000000 ] - [ -0.0096721400000000, 0.0028192300000000, 0.0000000000000000 ] - [ -0.0004255400000000, 0.0001644300000000, 0.0000000000000000 ] - [ -0.0039416000000000, 0.0000363900000000, -0.0034110100000000 ] - [ -0.0006346000000000, -0.0005140600000000, 0.0010820900000000 ] - [ -0.0074636900000000, 0.0015504400000000, 0.0013658100000000 ] - [ -0.0001398800000000, -0.0002114100000000, 0.0002010600000000 ] - [ -0.0020318000000000, 0.0002658000000000, 0.0014668900000000 ] - [ -0.0003054200000000, 0.0002765500000000, 0.0000102900000000 ] - [ -0.0020318000000000, 0.0002658000000000, -0.0014668900000000 ] - [ -0.0003054200000000, 0.0002765500000000, -0.0000102900000000 ] - [ -0.0074636900000000, 0.0015504400000000, -0.0013658100000000 ] - [ -0.0001398800000000, -0.0002114100000000, -0.0002010600000000 ] - [ -0.0021819800000000, -0.0013851800000000, -0.0003296600000000 ] - [ -0.0021819800000000, -0.0013851800000000, 0.0003296600000000 ] - [ 0.0015877400000000, 0.0012983200000000, 0.0002297100000000 ] - [ 0.0015877400000000, 0.0012983200000000, -0.0002297100000000 ] - [ 0.0004479200000000, 0.0003831900000000, 0.0000000000000000 ] - [ -0.0000931200000000, -0.0007481000000000, 0.0000000000000000 ] - [ 0.0009550100000000, -0.0005419400000000, -0.0002504300000000 ] - [ 0.0009550100000000, -0.0005419400000000, 0.0002504300000000 ] - [ 0.0896054800000000, -0.0830521500000000, 0.0000000000000000 ] - [ 0.0003894700000000, 0.0006575300000000, 0.0000000000000000 ] - [ -0.0016979000000000, -0.0001327300000000, 0.0000000000000000 ] - [ -0.0003565400000000, 0.0006220800000000, 0.0000000000000000 ] - [ -0.0016141200000000, 0.0001007600000000, -0.0003940700000000 ] - [ -0.0016141200000000, 0.0001007600000000, 0.0003940700000000 ] - [ -0.0037308400000000, -0.0020885000000000, 0.0000000000000000 ] - [ 0.0000888200000000, -0.0007380800000000, 0.0000000000000000 ] - [ -0.0005248500000000, 0.0008914300000000, 0.0002778200000000 ] - [ -0.0005248500000000, 0.0008914300000000, -0.0002778200000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0121677400000000, -0.0104024300000000, -0.0072120400000000 ] - [ 0.0002423700000000, -0.0010151900000000, 0.0004661600000000 ] - [ -0.0009413400000000, 0.0018994700000000, -0.0003384400000000 ] - [ -0.0002614900000000, 0.0008714700000000, 0.0000916800000000 ] - [ -0.0121677400000000, -0.0104024300000000, 0.0072120400000000 ] - [ 0.0002423700000000, -0.0010151900000000, -0.0004661600000000 ] - [ -0.0036580200000000, 0.0006476500000000, -0.0035016100000000 ] - [ -0.0004445500000000, -0.0009081300000000, 0.0003243500000000 ] - [ -0.0036580200000000, 0.0006476500000000, 0.0035016100000000 ] - [ -0.0004445500000000, -0.0009081300000000, -0.0003243500000000 ] - [ 0.0006894800000000, -0.0012059000000000, 0.0006169500000000 ] - [ 0.0002511200000000, 0.0007423900000000, 0.0001408700000000 ] - [ 0.0006894800000000, -0.0012059000000000, -0.0006169500000000 ] - [ 0.0002511200000000, 0.0007423900000000, -0.0001408700000000 ] - [ -0.0009413400000000, 0.0018994700000000, 0.0003384400000000 ] - [ -0.0002614900000000, 0.0008714700000000, -0.0000916800000000 ] - [ 0.0014995200000000, -0.0042335300000000, -0.0001354800000000 ] - [ 0.0002077500000000, -0.0010812200000000, 0.0006021100000000 ] - [ -0.0046894200000000, 0.0131638800000000, 0.0121542200000000 ] - [ -0.0002590300000000, 0.0009942300000000, -0.0002770100000000 ] - [ 0.0014995200000000, -0.0042335300000000, 0.0001354800000000 ] - [ 0.0002077500000000, -0.0010812200000000, -0.0006021100000000 ] - [ 0.0011921800000000, 0.0010004400000000, 0.0021255700000000 ] - [ -0.0001688900000000, -0.0007146900000000, 0.0003020400000000 ] - [ 0.0011921800000000, 0.0010004400000000, -0.0021255700000000 ] - [ -0.0001688900000000, -0.0007146900000000, -0.0003020400000000 ] - [ -0.0121084700000000, -0.0048653400000000, 0.0150200400000000 ] - [ 0.0002386300000000, 0.0010362500000000, 0.0000494800000000 ] - [ -0.0121084700000000, -0.0048653400000000, -0.0150200400000000 ] - [ 0.0002386300000000, 0.0010362500000000, -0.0000494800000000 ] - [ -0.0046894200000000, 0.0131638800000000, -0.0121542200000000 ] - [ -0.0002590300000000, 0.0009942300000000, 0.0002770100000000 ] - [ 0.5803344200000000, 0.0961556500000000, 0.0000000000000000 ] - [ 0.0008033100000000, 0.0011516400000000, 0.0000000000000000 ] - [ 0.0032942400000000, -0.0020191000000000, -0.0022999200000000 ] - [ 0.0032942400000000, -0.0020191000000000, 0.0022999200000000 ] - [ 0.0029981700000000, 0.0022248700000000, 0.0000000000000000 ] - [ 0.0005189300000000, -0.0007951600000000, 0.0000000000000000 ] - [ 0.0084581500000000, -0.0005928900000000, 0.0039172000000000 ] - [ 0.0084581500000000, -0.0005928900000000, -0.0039172000000000 ] - [ -0.0032849600000000, 0.0001587200000000, 0.0030396500000000 ] - [ -0.0032849600000000, 0.0001587200000000, -0.0030396500000000 ] - [ -0.0191278500000000, 0.0022098800000000, 0.0000000000000000 ] - [ -0.0005665900000000, -0.0008237400000000, 0.0000000000000000 ] - [ -0.0048598700000000, -0.0010432800000000, -0.0041866100000000 ] - [ -0.0048598700000000, -0.0010432800000000, 0.0041866100000000 ] - [ -0.0049614700000000, 0.0010772200000000, 0.0000000000000000 ] - [ -0.0004716600000000, 0.0008937700000000, 0.0000000000000000 ] - [ -0.1290674100000000, -0.0102322200000000, -0.1288739000000000 ] - [ -0.0001643100000000, 0.0003109800000000, -0.0002958600000000 ] - [ -0.0028685100000000, -0.0018179100000000, 0.0000000000000000 ] - [ -0.0002196100000000, -0.0001938800000000, 0.0000000000000000 ] - [ -0.1290674100000000, -0.0102322200000000, 0.1288739000000000 ] - [ -0.0001643100000000, 0.0003109800000000, 0.0002958600000000 ] - [ -0.0012242800000000, -0.0000101700000000, 0.0006533500000000 ] - [ -0.0003015700000000, -0.0001896200000000, 0.0000493700000000 ] - [ -0.0032265800000000, 0.0011019900000000, 0.0017494200000000 ] - [ -0.0032265800000000, 0.0011019900000000, -0.0017494200000000 ] - [ -0.0022587500000000, 0.0014406300000000, -0.0007751500000000 ] - [ -0.0022587500000000, 0.0014406300000000, 0.0007751500000000 ] - [ -0.0012242800000000, -0.0000101700000000, -0.0006533500000000 ] - [ -0.0003015700000000, -0.0001896200000000, -0.0000493700000000 ] - [ -0.0018400200000000, -0.0006227000000000, 0.0019918500000000 ] - [ -0.0005726100000000, 0.0000645300000000, -0.0000081500000000 ] - [ -0.0038391000000000, -0.0008298600000000, 0.0055503900000000 ] - [ -0.0010497300000000, 0.0007508300000000, -0.0014703300000000 ] - [ -0.0038391000000000, -0.0008298600000000, -0.0055503900000000 ] - [ -0.0010497300000000, 0.0007508300000000, 0.0014703300000000 ] - [ -0.0018400200000000, -0.0006227000000000, -0.0019918500000000 ] - [ -0.0005726100000000, 0.0000645300000000, 0.0000081500000000 ] - [ -0.1870771500000000, -0.1465496900000000, 0.0000000000000000 ] - [ -0.0005621900000000, -0.0002944100000000, 0.0000000000000000 ] - [ 0.0025331200000000, 0.0013980900000000, 0.0021534900000000 ] - [ 0.0006414800000000, 0.0005965700000000, -0.0005521700000000 ] - [ 0.0026051400000000, 0.0012498200000000, -0.0000510100000000 ] - [ 0.0026051400000000, 0.0012498200000000, 0.0000510100000000 ] - [ 0.0025331200000000, 0.0013980900000000, -0.0021534900000000 ] - [ 0.0006414800000000, 0.0005965700000000, 0.0005521700000000 ] - [ 0.0036619400000000, -0.0005999400000000, -0.0035760300000000 ] - [ 0.0003773700000000, -0.0000410500000000, 0.0009244900000000 ] - [ 0.0027178900000000, -0.0011945000000000, 0.0000000000000000 ] - [ 0.0003324600000000, -0.0000876300000000, 0.0000000000000000 ] - [ 0.0095200100000000, -0.0028125800000000, 0.0000000000000000 ] - [ 0.0002277100000000, -0.0001684200000000, 0.0000000000000000 ] - [ 0.0036619400000000, -0.0005999400000000, 0.0035760300000000 ] - [ 0.0003773700000000, -0.0000410500000000, -0.0009244900000000 ] - [ 0.0077072100000000, -0.0021152300000000, -0.0012325200000000 ] - [ 0.0003932900000000, -0.0003436900000000, -0.0000356200000000 ] - [ 0.0017667100000000, 0.0002965300000000, -0.0016217500000000 ] - [ 0.0000517800000000, 0.0002792200000000, -0.0001737400000000 ] - [ 0.0017667100000000, 0.0002965300000000, 0.0016217500000000 ] - [ 0.0000517800000000, 0.0002792200000000, 0.0001737400000000 ] - [ 0.0077072100000000, -0.0021152300000000, 0.0012325200000000 ] - [ 0.0003932900000000, -0.0003436900000000, 0.0000356200000000 ] - [ 0.0019869200000000, 0.0013954200000000, 0.0003271200000000 ] - [ 0.0019869200000000, 0.0013954200000000, -0.0003271200000000 ] - [ -0.0020351700000000, 0.0000958400000000, -0.0002323100000000 ] - [ -0.0020351700000000, 0.0000958400000000, 0.0002323100000000 ] - [ -0.0008985300000000, -0.0017794400000000, 0.0000000000000000 ] - [ -0.0003583100000000, -0.0006463900000000, 0.0000000000000000 ] - [ -0.0004996800000000, -0.0008505400000000, 0.0002492200000000 ] - [ -0.0004996800000000, -0.0008505400000000, -0.0002492200000000 ] - [ -0.0881314800000000, 0.0812147200000000, 0.0000000000000000 ] - [ 0.0000647400000000, 0.0007353600000000, 0.0000000000000000 ] - [ 0.0012423300000000, 0.0015253500000000, 0.0000000000000000 ] - [ -0.0000961000000000, 0.0007724100000000, 0.0000000000000000 ] - [ 0.0011604200000000, -0.0014956200000000, 0.0003957600000000 ] - [ 0.0011604200000000, -0.0014956200000000, -0.0003957600000000 ] - [ 0.0041930300000000, 0.0006849000000000, 0.0000000000000000 ] - [ 0.0003628600000000, -0.0006576000000000, 0.0000000000000000 ] - [ 0.0009759300000000, 0.0005051900000000, -0.0002784100000000 ] - [ 0.0009759300000000, 0.0005051900000000, 0.0002784100000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0023286500000000, -0.0015659700000000, 0.0029479800000000 ] - [ 0.0002268100000000, -0.0009653900000000, 0.0001203300000000 ] - [ -0.0004140200000000, 0.0036004800000000, 0.0004142500000000 ] - [ -0.0002438700000000, 0.0012388100000000, 0.0002528900000000 ] - [ 0.0023286500000000, -0.0015659700000000, -0.0029479800000000 ] - [ 0.0002268100000000, -0.0009653900000000, -0.0001203300000000 ] - [ -0.0032379500000000, -0.0035337900000000, -0.0022218200000000 ] - [ -0.0000744000000000, -0.0010643400000000, 0.0005632000000000 ] - [ -0.0032379500000000, -0.0035337900000000, 0.0022218200000000 ] - [ -0.0000744000000000, -0.0010643400000000, -0.0005632000000000 ] - [ 0.0008497800000000, 0.0023737900000000, -0.0003498000000000 ] - [ 0.0001776100000000, 0.0011254100000000, 0.0002225800000000 ] - [ 0.0008497800000000, 0.0023737900000000, 0.0003498000000000 ] - [ 0.0001776100000000, 0.0011254100000000, -0.0002225800000000 ] - [ -0.0004140200000000, 0.0036004800000000, -0.0004142500000000 ] - [ -0.0002438700000000, 0.0012388100000000, -0.0002528900000000 ] - [ -0.0007249000000000, 0.0032278400000000, -0.0001874100000000 ] - [ 0.0003805800000000, -0.0006961100000000, -0.0001569500000000 ] - [ -0.0011966300000000, -0.0025886600000000, 0.0007006900000000 ] - [ -0.0002963600000000, 0.0007206400000000, 0.0002868400000000 ] - [ -0.0007249000000000, 0.0032278400000000, 0.0001874100000000 ] - [ 0.0003805800000000, -0.0006961100000000, 0.0001569500000000 ] - [ -0.0008248100000000, 0.0002029000000000, -0.0003514000000000 ] - [ -0.0002815400000000, -0.0008813700000000, 0.0002552500000000 ] - [ -0.0008248100000000, 0.0002029000000000, 0.0003514000000000 ] - [ -0.0002815400000000, -0.0008813700000000, -0.0002552500000000 ] - [ 0.0127439600000000, 0.0028653600000000, -0.0148728100000000 ] - [ 0.0002262500000000, 0.0005514200000000, 0.0002485100000000 ] - [ 0.0127439600000000, 0.0028653600000000, 0.0148728100000000 ] - [ 0.0002262500000000, 0.0005514200000000, -0.0002485100000000 ] - [ -0.0011966300000000, -0.0025886600000000, -0.0007006900000000 ] - [ -0.0002963600000000, 0.0007206400000000, -0.0002868400000000 ] - [ -0.1080356700000000, -0.5354561300000000, 0.0000000000000000 ] - [ -0.0002302100000000, 0.0005304000000000, 0.0000000000000000 ] - [ -0.0010937500000000, 0.0011964800000000, 0.0009467200000000 ] - [ -0.0010937500000000, 0.0011964800000000, -0.0009467200000000 ] - [ -0.0031238300000000, 0.0060055300000000, 0.0000000000000000 ] - [ -0.0001241100000000, -0.0007770400000000, 0.0000000000000000 ] - [ -0.0015112000000000, -0.0000260900000000, 0.0001960400000000 ] - [ -0.0015112000000000, -0.0000260900000000, -0.0001960400000000 ] - [ 0.0007535300000000, 0.0015209500000000, -0.0009035900000000 ] - [ 0.0007535300000000, 0.0015209500000000, 0.0009035900000000 ] - [ 0.0031020900000000, -0.0039428300000000, 0.0000000000000000 ] - [ 0.0000952300000000, -0.0010219700000000, 0.0000000000000000 ] - [ 0.0001171400000000, -0.0030328800000000, 0.0004055700000000 ] - [ 0.0001171400000000, -0.0030328800000000, -0.0004055700000000 ] - [ 0.0001516000000000, 0.0035235300000000, 0.0000000000000000 ] - [ -0.0000260600000000, 0.0011478100000000, 0.0000000000000000 ] - [ 0.0045163400000000, 0.0583789100000000, 0.0030779700000000 ] - [ 0.0002193000000000, 0.0003848800000000, -0.0000062100000000 ] - [ -0.0000178900000000, -0.0023772000000000, 0.0000000000000000 ] - [ 0.0001042100000000, -0.0000609300000000, 0.0000000000000000 ] - [ 0.0045163400000000, 0.0583789100000000, -0.0030779700000000 ] - [ 0.0002193000000000, 0.0003848800000000, 0.0000062100000000 ] - [ 0.0007424700000000, -0.0029161600000000, -0.0011485000000000 ] - [ -0.0001375600000000, -0.0005026900000000, -0.0001232800000000 ] - [ 0.0002751100000000, 0.0006508100000000, -0.0005403600000000 ] - [ 0.0002751100000000, 0.0006508100000000, 0.0005403600000000 ] - [ 0.0012770600000000, -0.0014899200000000, 0.0008426200000000 ] - [ 0.0012770600000000, -0.0014899200000000, -0.0008426200000000 ] - [ 0.0007424700000000, -0.0029161600000000, 0.0011485000000000 ] - [ -0.0001375600000000, -0.0005026900000000, 0.0001232800000000 ] - [ 0.0005782200000000, -0.0009438200000000, -0.0004963500000000 ] - [ 0.0005489200000000, -0.0007381600000000, 0.0000187900000000 ] - [ 0.0009005200000000, 0.0039392700000000, -0.0016256700000000 ] - [ 0.0000237300000000, 0.0003367100000000, -0.0000965900000000 ] - [ 0.0009005200000000, 0.0039392700000000, 0.0016256700000000 ] - [ 0.0000237300000000, 0.0003367100000000, 0.0000965900000000 ] - [ 0.0005782200000000, -0.0009438200000000, 0.0004963500000000 ] - [ 0.0005489200000000, -0.0007381600000000, -0.0000187900000000 ] - [ 0.1640628300000000, 0.2266408500000000, 0.0000000000000000 ] - [ 0.0001665100000000, 0.0002900500000000, 0.0000000000000000 ] - [ -0.0010107100000000, -0.0026784600000000, -0.0004620200000000 ] - [ -0.0000042300000000, 0.0000262300000000, 0.0000732000000000 ] - [ 0.0004753700000000, 0.0009744400000000, -0.0009826800000000 ] - [ 0.0004753700000000, 0.0009744400000000, 0.0009826800000000 ] - [ -0.0010107100000000, -0.0026784600000000, 0.0004620200000000 ] - [ -0.0000042300000000, 0.0000262300000000, -0.0000732000000000 ] - [ -0.0008813100000000, 0.0007647000000000, 0.0006929600000000 ] - [ 0.0001021100000000, 0.0001008500000000, -0.0003987800000000 ] - [ 0.0007734200000000, -0.0012985100000000, 0.0000000000000000 ] - [ 0.0002039700000000, -0.0001730600000000, 0.0000000000000000 ] - [ -0.0020671600000000, 0.0021303700000000, 0.0000000000000000 ] - [ -0.0001969300000000, 0.0001076900000000, 0.0000000000000000 ] - [ -0.0008813100000000, 0.0007647000000000, -0.0006929600000000 ] - [ 0.0001021100000000, 0.0001008500000000, 0.0003987800000000 ] - [ -0.0031586900000000, 0.0034950700000000, 0.0000668600000000 ] - [ 0.0000376400000000, -0.0000496100000000, 0.0000738700000000 ] - [ -0.0001261000000000, -0.0004423000000000, -0.0000995600000000 ] - [ -0.0001095100000000, 0.0001626400000000, -0.0000932800000000 ] - [ -0.0001261000000000, -0.0004423000000000, 0.0000995600000000 ] - [ -0.0001095100000000, 0.0001626400000000, 0.0000932800000000 ] - [ -0.0031586900000000, 0.0034950700000000, -0.0000668600000000 ] - [ 0.0000376400000000, -0.0000496100000000, -0.0000738700000000 ] - [ -0.0008188700000000, -0.0007642700000000, 0.0000206700000000 ] - [ -0.0008188700000000, -0.0007642700000000, -0.0000206700000000 ] - [ 0.0004938500000000, 0.0016597200000000, -0.0000812500000000 ] - [ 0.0004938500000000, 0.0016597200000000, 0.0000812500000000 ] - [ 0.0016041300000000, -0.0052066300000000, 0.0000000000000000 ] - [ -0.0001576100000000, -0.0007873700000000, 0.0000000000000000 ] - [ 0.0001079100000000, -0.0014385800000000, -0.0002132000000000 ] - [ 0.0001079100000000, -0.0014385800000000, 0.0002132000000000 ] - [ -0.0790247000000000, 0.1829380500000000, 0.0000000000000000 ] - [ 0.0002173800000000, 0.0007964000000000, 0.0000000000000000 ] - [ -0.0008737100000000, -0.0005084300000000, 0.0000000000000000 ] - [ -0.0002877800000000, 0.0005830200000000, 0.0000000000000000 ] - [ -0.0006975700000000, 0.0001910300000000, 0.0001187900000000 ] - [ -0.0006975700000000, 0.0001910300000000, -0.0001187900000000 ] - [ 0.0003099300000000, 0.0001342600000000, 0.0000000000000000 ] - [ 0.0002528200000000, -0.0006178100000000, 0.0000000000000000 ] - [ 0.0003018900000000, 0.0003291800000000, 0.0000335100000000 ] - [ 0.0003018900000000, 0.0003291800000000, -0.0000335100000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0018778500000000, -0.0002595300000000, -0.0024679500000000 ] - [ 0.0002482500000000, -0.0008804900000000, 0.0003449700000000 ] - [ -0.0000596100000000, -0.0017576100000000, 0.0000478500000000 ] - [ -0.0002308000000000, 0.0006078100000000, 0.0002113600000000 ] - [ -0.0018778500000000, -0.0002595300000000, 0.0024679500000000 ] - [ 0.0002482500000000, -0.0008804900000000, -0.0003449700000000 ] - [ 0.0027435000000000, 0.0017063400000000, 0.0026607800000000 ] - [ -0.0004015200000000, -0.0007810200000000, -0.0000988600000000 ] - [ 0.0027435000000000, 0.0017063400000000, -0.0026607800000000 ] - [ -0.0004015200000000, -0.0007810200000000, 0.0000988600000000 ] - [ -0.0003769700000000, -0.0005452500000000, 0.0008220400000000 ] - [ 0.0002979700000000, 0.0007204900000000, 0.0002419000000000 ] - [ -0.0003769700000000, -0.0005452500000000, -0.0008220400000000 ] - [ 0.0002979700000000, 0.0007204900000000, -0.0002419000000000 ] - [ -0.0000596100000000, -0.0017576100000000, -0.0000478500000000 ] - [ -0.0002308000000000, 0.0006078100000000, -0.0002113600000000 ] - [ 0.0012044300000000, -0.0050710600000000, 0.0006634700000000 ] - [ 0.0000934200000000, -0.0011509500000000, 0.0006246600000000 ] - [ 0.0007223600000000, 0.0044168600000000, -0.0002249100000000 ] - [ -0.0001764500000000, 0.0011252700000000, 0.0001767900000000 ] - [ 0.0012044300000000, -0.0050710600000000, -0.0006634700000000 ] - [ 0.0000934200000000, -0.0011509500000000, -0.0006246600000000 ] - [ 0.0003494500000000, -0.0020276100000000, 0.0008149100000000 ] - [ -0.0001922000000000, -0.0009636500000000, 0.0002091900000000 ] - [ 0.0003494500000000, -0.0020276100000000, -0.0008149100000000 ] - [ -0.0001922000000000, -0.0009636500000000, -0.0002091900000000 ] - [ -0.0122507100000000, -0.0010329800000000, 0.0153709400000000 ] - [ 0.0002482000000000, 0.0012952500000000, 0.0002152400000000 ] - [ -0.0122507100000000, -0.0010329800000000, -0.0153709400000000 ] - [ 0.0002482000000000, 0.0012952500000000, -0.0002152400000000 ] - [ 0.0007223600000000, 0.0044168600000000, 0.0002249100000000 ] - [ -0.0001764500000000, 0.0011252700000000, -0.0001767900000000 ] - [ 0.0879655400000000, 0.5384781900000000, 0.0000000000000000 ] - [ 0.0002666400000000, 0.0012679700000000, 0.0000000000000000 ] - [ 0.0011380900000000, -0.0030020200000000, -0.0009567500000000 ] - [ 0.0011380900000000, -0.0030020200000000, 0.0009567500000000 ] - [ 0.0031261300000000, -0.0078191200000000, 0.0000000000000000 ] - [ 0.0000914700000000, -0.0010190600000000, 0.0000000000000000 ] - [ 0.0014844600000000, 0.0018222200000000, -0.0001828100000000 ] - [ 0.0014844600000000, 0.0018222200000000, 0.0001828100000000 ] - [ -0.0007305600000000, 0.0002744000000000, 0.0009119300000000 ] - [ -0.0007305600000000, 0.0002744000000000, -0.0009119300000000 ] - [ -0.0030894400000000, 0.0021405300000000, 0.0000000000000000 ] - [ -0.0000628500000000, -0.0007746200000000, 0.0000000000000000 ] - [ -0.0001643600000000, 0.0012345600000000, -0.0004244800000000 ] - [ -0.0001643600000000, 0.0012345600000000, 0.0004244800000000 ] - [ -0.0002002100000000, -0.0017296300000000, 0.0000000000000000 ] - [ -0.0000091300000000, 0.0006487200000000, 0.0000000000000000 ] - [ -0.0029986100000000, -0.0577008600000000, -0.0015910900000000 ] - [ 0.0000339600000000, 0.0001698300000000, -0.0001570700000000 ] - [ 0.0002062600000000, 0.0023649700000000, 0.0000000000000000 ] - [ 0.0000908200000000, 0.0000532700000000, 0.0000000000000000 ] - [ -0.0029986100000000, -0.0577008600000000, 0.0015910900000000 ] - [ 0.0000339600000000, 0.0001698300000000, 0.0001570700000000 ] - [ -0.0010101700000000, 0.0023705000000000, 0.0009983000000000 ] - [ -0.0001176700000000, -0.0000506300000000, -0.0000384200000000 ] - [ -0.0000834800000000, -0.0006395000000000, 0.0005328700000000 ] - [ -0.0000834800000000, -0.0006395000000000, -0.0005328700000000 ] - [ -0.0014819100000000, 0.0014879800000000, -0.0008486200000000 ] - [ -0.0014819100000000, 0.0014879800000000, 0.0008486200000000 ] - [ -0.0010101700000000, 0.0023705000000000, -0.0009983000000000 ] - [ -0.0001176700000000, -0.0000506300000000, 0.0000384200000000 ] - [ -0.0003279900000000, 0.0003917000000000, 0.0006654100000000 ] - [ -0.0002994500000000, 0.0001862700000000, 0.0001470800000000 ] - [ -0.0011549600000000, -0.0033992900000000, 0.0014854700000000 ] - [ -0.0002763000000000, 0.0002189600000000, -0.0000747100000000 ] - [ -0.0011549600000000, -0.0033992900000000, -0.0014854700000000 ] - [ -0.0002763000000000, 0.0002189600000000, 0.0000747100000000 ] - [ -0.0003279900000000, 0.0003917000000000, -0.0006654100000000 ] - [ -0.0002994500000000, 0.0001862700000000, -0.0001470800000000 ] - [ -0.1536714300000000, -0.2177553500000000, 0.0000000000000000 ] - [ -0.0003669000000000, -0.0002875200000000, 0.0000000000000000 ] - [ 0.0012704200000000, 0.0032447200000000, 0.0002952500000000 ] - [ 0.0002633400000000, 0.0005294700000000, -0.0002331500000000 ] - [ -0.0002757300000000, -0.0009832200000000, 0.0009849200000000 ] - [ -0.0002757300000000, -0.0009832200000000, -0.0009849200000000 ] - [ 0.0012704200000000, 0.0032447200000000, -0.0002952500000000 ] - [ 0.0002633400000000, 0.0005294700000000, 0.0002331500000000 ] - [ 0.0006268100000000, -0.0013177700000000, -0.0008571000000000 ] - [ -0.0003556100000000, -0.0006546700000000, 0.0002366800000000 ] - [ -0.0005727600000000, 0.0013066400000000, 0.0000000000000000 ] - [ -0.0000038400000000, 0.0001759800000000, 0.0000000000000000 ] - [ 0.0018735000000000, -0.0021601700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001122100000000, 0.0000000000000000 ] - [ 0.0006268100000000, -0.0013177700000000, 0.0008571000000000 ] - [ -0.0003556100000000, -0.0006546700000000, -0.0002366800000000 ] - [ 0.0034522200000000, -0.0040708500000000, 0.0001045300000000 ] - [ 0.0002166800000000, -0.0005052000000000, 0.0000907700000000 ] - [ -0.0001257200000000, 0.0009979300000000, -0.0000632900000000 ] - [ -0.0001443500000000, 0.0003921900000000, -0.0000692200000000 ] - [ -0.0001257200000000, 0.0009979300000000, 0.0000632900000000 ] - [ -0.0001443500000000, 0.0003921900000000, 0.0000692200000000 ] - [ 0.0034522200000000, -0.0040708500000000, -0.0001045300000000 ] - [ 0.0002166800000000, -0.0005052000000000, -0.0000907700000000 ] - [ 0.0006285300000000, 0.0007745400000000, -0.0000205000000000 ] - [ 0.0006285300000000, 0.0007745400000000, 0.0000205000000000 ] - [ -0.0009510800000000, -0.0002680700000000, 0.0000786600000000 ] - [ -0.0009510800000000, -0.0002680700000000, -0.0000786600000000 ] - [ -0.0020700500000000, 0.0038362400000000, 0.0000000000000000 ] - [ -0.0002935800000000, -0.0006085400000000, 0.0000000000000000 ] - [ 0.0003423400000000, 0.0000430000000000, 0.0002143500000000 ] - [ 0.0003423400000000, 0.0000430000000000, -0.0002143500000000 ] - [ 0.0864796900000000, -0.1918792100000000, 0.0000000000000000 ] - [ 0.0002353300000000, 0.0005990800000000, 0.0000000000000000 ] - [ 0.0004260100000000, 0.0019070900000000, 0.0000000000000000 ] - [ -0.0001632000000000, 0.0008138000000000, 0.0000000000000000 ] - [ 0.0002474000000000, -0.0015871400000000, -0.0001173700000000 ] - [ 0.0002474000000000, -0.0015871400000000, 0.0001173700000000 ] - [ 0.0001436800000000, -0.0015251200000000, 0.0000000000000000 ] - [ 0.0001991400000000, -0.0007787900000000, 0.0000000000000000 ] - [ 0.0001518300000000, 0.0010675300000000, -0.0000340100000000 ] - [ 0.0001518300000000, 0.0010675300000000, 0.0000340100000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0223064600000000, 0.0126876800000000, 0.0063262000000000 ] - [ 0.0001914800000000, -0.0010529400000000, 0.0022198800000000 ] - [ -0.0000892800000000, 0.0023840300000000, -0.0014288100000000 ] - [ -0.0002391000000000, 0.0004748100000000, 0.0015310400000000 ] - [ -0.0218941100000000, -0.0145435200000000, 0.0058464800000000 ] - [ 0.0002824100000000, -0.0007921900000000, 0.0017563800000000 ] - [ 0.0019026200000000, -0.0021601800000000, -0.0010806800000000 ] - [ -0.0005110600000000, -0.0003069700000000, 0.0020660500000000 ] - [ -0.0023527200000000, 0.0002979600000000, -0.0015246100000000 ] - [ 0.0000431300000000, -0.0015416900000000, 0.0016027000000000 ] - [ 0.0010577600000000, -0.0033088600000000, 0.0000080400000000 ] - [ 0.0002167000000000, 0.0010907300000000, 0.0016288900000000 ] - [ -0.0005817300000000, 0.0051351000000000, -0.0004600700000000 ] - [ 0.0002602800000000, 0.0007520000000000, 0.0011582700000000 ] - [ -0.0003849700000000, -0.0005440000000000, -0.0018963100000000 ] - [ -0.0002377100000000, 0.0013674200000000, 0.0010672500000000 ] - [ 0.0005989800000000, -0.0006756000000000, 0.0000089300000000 ] - [ 0.0003192700000000, -0.0009460000000000, 0.0011378300000000 ] - [ -0.0091738600000000, 0.0190058500000000, 0.0181676800000000 ] - [ 0.0000689400000000, 0.0004498300000000, 0.0027659900000000 ] - [ -0.0001238800000000, -0.0011531900000000, -0.0004615200000000 ] - [ 0.0001569100000000, -0.0008938200000000, 0.0006690600000000 ] - [ -0.0017335300000000, -0.0048913900000000, -0.0045911800000000 ] - [ -0.0001374200000000, -0.0003297800000000, 0.0017372000000000 ] - [ 0.0012642100000000, 0.0030850600000000, -0.0050707000000000 ] - [ -0.0003377900000000, -0.0015087300000000, 0.0012746200000000 ] - [ -0.0016349700000000, -0.0032353100000000, -0.0040301300000000 ] - [ 0.0004660300000000, 0.0013238100000000, 0.0021326200000000 ] - [ 0.0021560400000000, 0.0051218200000000, -0.0045127000000000 ] - [ 0.0000148300000000, 0.0005265200000000, 0.0016628200000000 ] - [ 0.0085856400000000, -0.0170781500000000, 0.0176642500000000 ] - [ -0.0005540700000000, 0.0013949500000000, 0.0023075700000000 ] - [ 0.0114768100000000, 0.0017879900000000, -0.6077110000000000 ] - [ 0.0000195100000000, 0.0008932300000000, 0.0055126600000000 ] - [ -0.0022888000000000, 0.0000584100000000, 0.0046479900000000 ] - [ 0.0023163400000000, -0.0018447300000000, 0.0046277400000000 ] - [ -0.0000262100000000, -0.0008822500000000, -0.0049093600000000 ] - [ -0.0000200100000000, -0.0008920900000000, 0.0039219000000000 ] - [ -0.0039607700000000, 0.0007081400000000, 0.0087136900000000 ] - [ 0.0038938900000000, 0.0010862900000000, 0.0088234400000000 ] - [ 0.0030607100000000, 0.0018046900000000, 0.0000656900000000 ] - [ -0.0030133700000000, -0.0000097100000000, 0.0000597500000000 ] - [ 0.0000212800000000, -0.0008891200000000, -0.0070870100000000 ] - [ 0.0000215300000000, -0.0008942900000000, 0.0045942500000000 ] - [ 0.0041722100000000, -0.0004753100000000, 0.0081396000000000 ] - [ -0.0041946100000000, -0.0013059900000000, 0.0081162100000000 ] - [ -0.0000121400000000, 0.0008913500000000, -0.0134223000000000 ] - [ -0.0000190100000000, 0.0008932600000000, 0.0044898300000000 ] - [ 0.1162033100000000, 0.0116171300000000, 0.2319035300000000 ] - [ -0.0010496100000000, 0.0004083900000000, -0.0030475800000000 ] - [ 0.0000973000000000, -0.0000094200000000, 0.0048906800000000 ] - [ 0.0000969900000000, -0.0000045600000000, -0.0021045800000000 ] - [ -0.1259393500000000, -0.0117709000000000, 0.2447189100000000 ] - [ 0.0013034600000000, 0.0001492200000000, -0.0028800600000000 ] - [ -0.0015056900000000, -0.0009378200000000, 0.0027273400000000 ] - [ 0.0008575000000000, -0.0001816000000000, -0.0022295800000000 ] - [ 0.0011372400000000, 0.0007963100000000, -0.0041639100000000 ] - [ -0.0009240900000000, -0.0008079300000000, -0.0041758500000000 ] - [ 0.0014828000000000, -0.0008843500000000, -0.0008000800000000 ] - [ -0.0016711500000000, 0.0008707800000000, -0.0007934500000000 ] - [ 0.0012585800000000, 0.0003787300000000, 0.0028982000000000 ] - [ -0.0011088600000000, -0.0003742900000000, -0.0020625900000000 ] - [ 0.0024701000000000, 0.0002181500000000, -0.0027244200000000 ] - [ 0.0004016000000000, -0.0000254800000000, -0.0016393000000000 ] - [ -0.0043409400000000, -0.0011071900000000, -0.0024368700000000 ] - [ 0.0019903900000000, 0.0000923700000000, -0.0041622300000000 ] - [ 0.0040450500000000, 0.0016460100000000, -0.0022075700000000 ] - [ -0.0022457000000000, 0.0004639700000000, -0.0040270700000000 ] - [ -0.0022029700000000, -0.0007745000000000, -0.0028750100000000 ] - [ -0.0001537900000000, -0.0005320500000000, -0.0018179900000000 ] - [ -0.0009551100000000, -0.0008601900000000, 0.0549107700000000 ] - [ -0.0000981500000000, 0.0000017000000000, -0.0021514900000000 ] - [ 0.0011274600000000, 0.0007783700000000, 0.0005327600000000 ] - [ -0.0011399800000000, -0.0000504900000000, -0.0012904800000000 ] - [ -0.0021652000000000, -0.0014329400000000, -0.0021192100000000 ] - [ 0.0023454400000000, 0.0014174200000000, -0.0021116700000000 ] - [ -0.0008817200000000, -0.0002229000000000, 0.0007050400000000 ] - [ 0.0013865500000000, 0.0006031300000000, -0.0011184400000000 ] - [ 0.0056403300000000, -0.0004708600000000, -0.0068362500000000 ] - [ 0.0004999500000000, -0.0006133000000000, -0.0037185900000000 ] - [ 0.0000913800000000, 0.0000085600000000, 0.0042692000000000 ] - [ 0.0000986100000000, 0.0000020800000000, -0.0020043200000000 ] - [ -0.0001098700000000, -0.0000088100000000, 0.0091610900000000 ] - [ -0.0000991400000000, -0.0000014800000000, -0.0022548100000000 ] - [ -0.0059372100000000, -0.0000673100000000, -0.0067344100000000 ] - [ -0.0007454800000000, 0.0000570800000000, -0.0035349500000000 ] - [ -0.0014053700000000, -0.0001016200000000, 0.0041460200000000 ] - [ 0.0011656000000000, -0.0002589600000000, -0.0024465400000000 ] - [ -0.0038941900000000, 0.0000851900000000, 0.0071330600000000 ] - [ 0.0010232000000000, 0.0002348200000000, -0.0024878900000000 ] - [ 0.0036334300000000, 0.0004651200000000, 0.0072923300000000 ] - [ -0.0012739300000000, 0.0003195500000000, -0.0023212600000000 ] - [ 0.0016539100000000, -0.0004517300000000, 0.0039608100000000 ] - [ -0.0009187900000000, -0.0002958600000000, -0.0026175500000000 ] - [ -0.0020446500000000, -0.0015879900000000, -0.0020175300000000 ] - [ 0.0018391800000000, 0.0015881000000000, -0.0020036500000000 ] - [ 0.0008267600000000, 0.0010778900000000, -0.0014522800000000 ] - [ -0.0012754700000000, 0.0003115900000000, -0.0014632200000000 ] - [ -0.0002231000000000, -0.0006981300000000, 0.0011109100000000 ] - [ -0.0002247800000000, -0.0006949400000000, -0.0006937600000000 ] - [ 0.0007599900000000, -0.0007234200000000, -0.0007103700000000 ] - [ -0.0003036500000000, -0.0006602900000000, -0.0007069600000000 ] - [ -0.0001516600000000, 0.0012575300000000, 0.0398743900000000 ] - [ 0.0002262600000000, 0.0006935900000000, -0.0009091100000000 ] - [ -0.0002307900000000, 0.0006897600000000, 0.0019635800000000 ] - [ -0.0002256900000000, 0.0006939700000000, -0.0007404200000000 ] - [ -0.0015550600000000, 0.0001282900000000, -0.0012632400000000 ] - [ 0.0010898000000000, -0.0015052200000000, -0.0012557100000000 ] - [ 0.0002200300000000, -0.0006946400000000, 0.0018913400000000 ] - [ 0.0002253800000000, -0.0006939800000000, -0.0008181600000000 ] - [ -0.0004856300000000, 0.0009342500000000, -0.0002131400000000 ] - [ 0.0009363100000000, 0.0004509700000000, -0.0002125500000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0042927100000000, 0.0137452300000000, 0.0026686800000000 ] - [ 0.0002665400000000, -0.0009149100000000, -0.0001494100000000 ] - [ -0.0005407700000000, 0.0010307600000000, 0.0004795800000000 ] - [ -0.0002488900000000, 0.0009543800000000, -0.0001352000000000 ] - [ 0.0021919700000000, -0.0006550000000000, 0.0008107100000000 ] - [ 0.0003924200000000, -0.0009685300000000, -0.0008632300000000 ] - [ -0.0012824700000000, -0.0006241000000000, -0.0002777800000000 ] - [ -0.0007159700000000, -0.0008499600000000, -0.0001551700000000 ] - [ -0.0023372000000000, -0.0000623000000000, 0.0006651200000000 ] - [ -0.0003371800000000, -0.0008003100000000, -0.0006239300000000 ] - [ 0.0002015800000000, 0.0010702900000000, 0.0004498500000000 ] - [ 0.0003472000000000, 0.0008308800000000, -0.0003565000000000 ] - [ 0.0014684000000000, -0.0032635700000000, -0.0003739200000000 ] - [ 0.0002532900000000, 0.0008604800000000, -0.0005493600000000 ] - [ -0.0004659200000000, 0.0012784100000000, 0.0003770400000000 ] - [ -0.0002587000000000, 0.0008850100000000, -0.0005457300000000 ] - [ 0.0007859100000000, -0.0025368400000000, 0.0004438400000000 ] - [ 0.0001833600000000, -0.0011014500000000, -0.0000076900000000 ] - [ 0.0005686900000000, 0.0003536100000000, -0.0005371100000000 ] - [ 0.0002076500000000, 0.0010397400000000, -0.0001868100000000 ] - [ 0.0005932700000000, -0.0020176000000000, 0.0002394100000000 ] - [ 0.0002193200000000, -0.0010011000000000, -0.0006578500000000 ] - [ 0.0003068600000000, 0.0004208300000000, 0.0024902800000000 ] - [ -0.0002278400000000, -0.0009977900000000, -0.0001255400000000 ] - [ -0.0001288600000000, -0.0014642100000000, 0.0003941200000000 ] - [ -0.0002210500000000, -0.0008601200000000, -0.0006737300000000 ] - [ -0.0037859900000000, -0.0012230100000000, 0.0041579900000000 ] - [ 0.0002026600000000, 0.0009839500000000, -0.0002189600000000 ] - [ -0.0046648200000000, 0.0001935100000000, -0.0053603000000000 ] - [ 0.0001063000000000, 0.0007731900000000, -0.0003650700000000 ] - [ 0.0023800200000000, -0.0029713200000000, -0.0018018300000000 ] - [ -0.0001695000000000, 0.0008747600000000, -0.0006407900000000 ] - [ 0.1292042000000000, 0.0047082700000000, 0.1238127800000000 ] - [ 0.0003121500000000, 0.0009869300000000, -0.0011739000000000 ] - [ 0.0019892600000000, -0.0013472500000000, -0.0023352200000000 ] - [ 0.0007221500000000, -0.0013212700000000, -0.0002734200000000 ] - [ 0.0010834400000000, -0.0000125400000000, 0.0013803900000000 ] - [ 0.0001551800000000, -0.0009032200000000, -0.0009808300000000 ] - [ 0.0037064900000000, -0.0001347000000000, 0.0041871200000000 ] - [ 0.0009159500000000, 0.0007437900000000, -0.0021149800000000 ] - [ -0.0023835900000000, -0.0002398100000000, 0.0010036600000000 ] - [ -0.0004973400000000, 0.0007592700000000, -0.0012652800000000 ] - [ -0.0075581500000000, 0.0024064100000000, 0.0015279700000000 ] - [ -0.0002461000000000, -0.0008051900000000, -0.0010383400000000 ] - [ -0.0038076700000000, -0.0016452700000000, -0.0057676100000000 ] - [ -0.0005303000000000, -0.0006678400000000, -0.0006149600000000 ] - [ -0.0019223300000000, 0.0008944700000000, 0.0037571100000000 ] - [ -0.0001988600000000, 0.0008768600000000, -0.0011453100000000 ] - [ -0.1729090800000000, -0.0158534300000000, -0.1734155000000000 ] - [ 0.0002956000000000, 0.0002395700000000, 0.0004878100000000 ] - [ -0.0008191600000000, -0.0005157200000000, -0.0011810600000000 ] - [ 0.0000145100000000, -0.0000289700000000, 0.0005037000000000 ] - [ -0.0093380200000000, 0.0008733100000000, -0.0028925000000000 ] - [ -0.0003892600000000, 0.0002391200000000, 0.0007999900000000 ] - [ -0.0001363600000000, -0.0000007400000000, -0.0006015600000000 ] - [ -0.0004127000000000, -0.0002334800000000, 0.0004937200000000 ] - [ -0.0017891200000000, 0.0008957600000000, 0.0003872900000000 ] - [ -0.0002988900000000, 0.0002484400000000, 0.0004872100000000 ] - [ -0.0012527500000000, 0.0007122300000000, 0.0000992200000000 ] - [ -0.0006563000000000, 0.0004964600000000, 0.0005975600000000 ] - [ -0.0008338600000000, -0.0000898000000000, -0.0009564100000000 ] - [ 0.0000610600000000, -0.0001942600000000, 0.0005821500000000 ] - [ -0.0012215100000000, -0.0002765400000000, 0.0015784800000000 ] - [ -0.0002598400000000, -0.0001497400000000, 0.0005162600000000 ] - [ -0.0004277900000000, -0.0002517800000000, 0.0015334100000000 ] - [ -0.0004198600000000, 0.0004589500000000, -0.0011603900000000 ] - [ 0.0016438800000000, 0.0002497500000000, -0.0041875900000000 ] - [ 0.0001098500000000, 0.0003090600000000, 0.0010582000000000 ] - [ -0.0000417100000000, -0.0001073600000000, -0.0000920100000000 ] - [ -0.0000396100000000, -0.0000692300000000, 0.0005090400000000 ] - [ 0.0229969800000000, 0.0191707000000000, 0.0261715900000000 ] - [ -0.0002774600000000, -0.0001047600000000, 0.0004803700000000 ] - [ 0.0009179000000000, 0.0009773100000000, 0.0006266800000000 ] - [ 0.0009182200000000, 0.0006294400000000, 0.0003059200000000 ] - [ 0.0025265600000000, 0.0012339600000000, 0.0010178100000000 ] - [ 0.0002444700000000, -0.0000332200000000, 0.0004521500000000 ] - [ 0.0012033800000000, 0.0006549900000000, -0.0008643100000000 ] - [ 0.0000106300000000, 0.0003498000000000, 0.0005834700000000 ] - [ -0.0003737800000000, -0.0005272400000000, 0.0001932000000000 ] - [ -0.0003779600000000, -0.0000265000000000, 0.0020551600000000 ] - [ 0.0010143000000000, -0.0003285500000000, -0.0009910400000000 ] - [ 0.0001815800000000, -0.0000259300000000, 0.0004738100000000 ] - [ 0.0065988900000000, -0.0014770900000000, -0.0037957100000000 ] - [ 0.0000679600000000, -0.0001021200000000, 0.0005609600000000 ] - [ 0.0083730600000000, -0.0015306000000000, 0.0102178400000000 ] - [ 0.0001550800000000, -0.0003221000000000, 0.0005497400000000 ] - [ 0.0039565300000000, -0.0019477000000000, -0.0019831000000000 ] - [ 0.0000780500000000, -0.0003166600000000, 0.0005862000000000 ] - [ 0.0012999400000000, 0.0010748800000000, -0.0025748400000000 ] - [ -0.0003427800000000, 0.0003002800000000, 0.0004888500000000 ] - [ -0.0004425100000000, 0.0003357700000000, -0.0013135300000000 ] - [ 0.0001929100000000, 0.0003598400000000, 0.0007367200000000 ] - [ 0.0025471000000000, -0.0010194200000000, 0.0000357000000000 ] - [ 0.0004759600000000, -0.0003445800000000, 0.0005331600000000 ] - [ 0.0015912100000000, 0.0014741900000000, 0.0011199800000000 ] - [ 0.0002760200000000, 0.0002253000000000, 0.0003845200000000 ] - [ -0.0009696700000000, 0.0004887200000000, -0.0003679600000000 ] - [ -0.0004615700000000, 0.0005605300000000, 0.0003066400000000 ] - [ -0.0005469000000000, -0.0009332700000000, -0.0003208400000000 ] - [ -0.0002828200000000, -0.0006545400000000, 0.0001742500000000 ] - [ -0.0002069400000000, -0.0008340900000000, 0.0002883200000000 ] - [ 0.0001370500000000, -0.0006413700000000, 0.0000764200000000 ] - [ 0.0126571600000000, -0.0110371400000000, 0.0203410400000000 ] - [ 0.0001742700000000, 0.0006918700000000, 0.0001903300000000 ] - [ 0.0003884700000000, 0.0010917300000000, -0.0005798300000000 ] - [ -0.0001668900000000, 0.0007357500000000, 0.0001900200000000 ] - [ 0.0012405200000000, -0.0016272900000000, 0.0009782400000000 ] - [ -0.0000193000000000, -0.0008771400000000, 0.0001703100000000 ] - [ 0.0016075500000000, -0.0006659500000000, -0.0004723100000000 ] - [ 0.0002781400000000, -0.0006920800000000, 0.0001828000000000 ] - [ 0.0006564600000000, 0.0007370200000000, -0.0000484700000000 ] - [ 0.0002956800000000, 0.0007438100000000, 0.0001628400000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0040453300000000, -0.0161566000000000, -0.0024140900000000 ] - [ 0.0002104100000000, -0.0009293500000000, 0.0006160400000000 ] - [ 0.0000669000000000, 0.0008155000000000, -0.0000185200000000 ] - [ -0.0002284700000000, 0.0008903900000000, 0.0006006800000000 ] - [ -0.0017619300000000, -0.0012156600000000, -0.0012761700000000 ] - [ 0.0000844900000000, -0.0008728200000000, 0.0004037600000000 ] - [ 0.0008075100000000, -0.0012190200000000, 0.0007348100000000 ] - [ 0.0002409100000000, -0.0009927800000000, 0.0006234500000000 ] - [ 0.0018600000000000, -0.0017783500000000, -0.0011270300000000 ] - [ -0.0001385800000000, -0.0010422200000000, 0.0001613600000000 ] - [ 0.0002790900000000, 0.0007678300000000, 0.0000156700000000 ] - [ 0.0001307700000000, 0.0010153000000000, 0.0008241900000000 ] - [ -0.0010013100000000, 0.0051155300000000, -0.0000969000000000 ] - [ 0.0002250100000000, 0.0009830600000000, 0.0000877700000000 ] - [ -0.0000105800000000, 0.0005647300000000, -0.0008408700000000 ] - [ -0.0002185300000000, 0.0009617400000000, 0.0000831100000000 ] - [ -0.0003049800000000, 0.0006941800000000, 0.0000241300000000 ] - [ 0.0002938200000000, -0.0007425500000000, 0.0004735000000000 ] - [ -0.0010643400000000, 0.0015305500000000, 0.0010294800000000 ] - [ -0.0006874000000000, 0.0008004800000000, 0.0006525700000000 ] - [ -0.0001140300000000, 0.0001747500000000, -0.0007062100000000 ] - [ 0.0002572700000000, -0.0008427100000000, 0.0001936000000000 ] - [ -0.0007722600000000, -0.0022475800000000, -0.0020178000000000 ] - [ -0.0002487500000000, -0.0008435900000000, 0.0005917600000000 ] - [ -0.0003440800000000, -0.0003696600000000, -0.0008643500000000 ] - [ -0.0002547100000000, -0.0009835600000000, 0.0002113400000000 ] - [ 0.0042660900000000, 0.0030630600000000, -0.0036904900000000 ] - [ 0.0002761100000000, 0.0008599300000000, 0.0006842700000000 ] - [ 0.0051215600000000, 0.0016473200000000, 0.0048579100000000 ] - [ 0.0003719900000000, 0.0010709700000000, -0.0000962700000000 ] - [ -0.0028277100000000, 0.0047553800000000, 0.0013243300000000 ] - [ -0.0003085900000000, 0.0009707000000000, 0.0001810100000000 ] - [ -0.1271988800000000, -0.0028124700000000, -0.1182024000000000 ] - [ -0.0002710300000000, 0.0008014900000000, 0.0011808600000000 ] - [ -0.0019490100000000, -0.0004409200000000, 0.0023345800000000 ] - [ -0.0006766400000000, -0.0004710800000000, 0.0002819600000000 ] - [ -0.0011161500000000, -0.0017668700000000, -0.0013829000000000 ] - [ -0.0001942600000000, -0.0008835700000000, 0.0009852300000000 ] - [ -0.0037395800000000, 0.0019216600000000, -0.0041970700000000 ] - [ -0.0009366200000000, 0.0010429500000000, 0.0021236200000000 ] - [ 0.0024233900000000, 0.0020364400000000, -0.0010026700000000 ] - [ 0.0005293100000000, 0.0010287500000000, 0.0012607000000000 ] - [ 0.0076112800000000, -0.0042048500000000, -0.0015308300000000 ] - [ 0.0002856700000000, -0.0009833600000000, 0.0010444500000000 ] - [ 0.0037958800000000, -0.0001365400000000, 0.0058094600000000 ] - [ 0.0004819800000000, -0.0011237300000000, 0.0006306400000000 ] - [ 0.0018751000000000, 0.0008948700000000, -0.0037686300000000 ] - [ 0.0001592800000000, 0.0009121700000000, 0.0011499900000000 ] - [ 0.1712152300000000, 0.0168126100000000, 0.1674873200000000 ] - [ -0.0000426500000000, 0.0003159800000000, -0.0006543700000000 ] - [ 0.0010095700000000, 0.0005034800000000, 0.0011838800000000 ] - [ 0.0001822900000000, 0.0000235500000000, -0.0005057700000000 ] - [ 0.0095472600000000, -0.0003075500000000, 0.0027766400000000 ] - [ 0.0006411900000000, 0.0003177300000000, -0.0006343200000000 ] - [ -0.0001221800000000, -0.0005547200000000, 0.0004438800000000 ] - [ 0.0001614000000000, -0.0003206800000000, -0.0006614800000000 ] - [ 0.0019921500000000, -0.0008916200000000, -0.0003887600000000 ] - [ 0.0004921300000000, -0.0002450800000000, -0.0004958600000000 ] - [ 0.0010587300000000, -0.0007217500000000, -0.0001005000000000 ] - [ 0.0004550900000000, -0.0004994200000000, -0.0005962800000000 ] - [ 0.0005772900000000, -0.0004637400000000, 0.0011189700000000 ] - [ -0.0003167400000000, -0.0003599600000000, -0.0004214100000000 ] - [ 0.0014769100000000, -0.0002841500000000, -0.0014138100000000 ] - [ 0.0005097800000000, -0.0004037700000000, -0.0003496500000000 ] - [ 0.0001602500000000, 0.0008016800000000, -0.0016871000000000 ] - [ 0.0001679800000000, 0.0000968600000000, 0.0009914900000000 ] - [ -0.0018781500000000, 0.0003064700000000, 0.0043283400000000 ] - [ -0.0003597700000000, 0.0002488800000000, -0.0008879500000000 ] - [ 0.0002864800000000, -0.0004490400000000, -0.0000837500000000 ] - [ 0.0002890100000000, -0.0004860100000000, -0.0006803500000000 ] - [ -0.0229053600000000, -0.0187932100000000, -0.0257352400000000 ] - [ 0.0000769800000000, 0.0001051300000000, -0.0004820900000000 ] - [ -0.0006649300000000, -0.0004170500000000, -0.0007961900000000 ] - [ -0.0006650200000000, -0.0000765300000000, -0.0004692800000000 ] - [ -0.0023412900000000, -0.0012445400000000, -0.0010282700000000 ] - [ -0.0000485100000000, 0.0000209500000000, -0.0004549900000000 ] - [ -0.0009602800000000, -0.0000996200000000, 0.0010439000000000 ] - [ 0.0002468200000000, 0.0002055800000000, -0.0004227000000000 ] - [ 0.0001349000000000, -0.0000262900000000, -0.0003705300000000 ] - [ 0.0001307900000000, -0.0005298300000000, -0.0022405700000000 ] - [ -0.0008139300000000, 0.0003335500000000, 0.0009946500000000 ] - [ 0.0000204800000000, 0.0000252500000000, -0.0004759500000000 ] - [ -0.0068537700000000, 0.0014571900000000, 0.0038502700000000 ] - [ -0.0002673900000000, 0.0001017100000000, -0.0005647100000000 ] - [ -0.0087708200000000, 0.0010152300000000, -0.0102211100000000 ] - [ -0.0004063700000000, -0.0002313900000000, -0.0003871300000000 ] - [ -0.0037099900000000, 0.0013965900000000, 0.0021616800000000 ] - [ 0.0001762600000000, -0.0002370500000000, -0.0004255700000000 ] - [ -0.0015527500000000, -0.0005321800000000, 0.0024178100000000 ] - [ 0.0000961300000000, 0.0002554300000000, -0.0006620800000000 ] - [ 0.0001957100000000, 0.0002197700000000, 0.0014872000000000 ] - [ -0.0004493800000000, 0.0001943200000000, -0.0005793500000000 ] - [ -0.0022951400000000, 0.0004665900000000, -0.0002002100000000 ] - [ -0.0002298200000000, -0.0002102600000000, -0.0007097100000000 ] - [ -0.0017913100000000, -0.0014716700000000, -0.0011261800000000 ] - [ -0.0004727200000000, -0.0002234500000000, -0.0003865600000000 ] - [ 0.0005191800000000, 0.0008996100000000, 0.0003680300000000 ] - [ 0.0000001400000000, 0.0008182000000000, -0.0003081300000000 ] - [ 0.0000910500000000, -0.0004498900000000, 0.0003217700000000 ] - [ -0.0001689300000000, -0.0007316800000000, -0.0001749700000000 ] - [ 0.0006595900000000, -0.0005526500000000, -0.0002879300000000 ] - [ 0.0003161500000000, -0.0007429000000000, -0.0000773200000000 ] - [ -0.0120276700000000, 0.0121048200000000, -0.0199908900000000 ] - [ 0.0002811100000000, 0.0006912300000000, -0.0001909700000000 ] - [ -0.0008426000000000, 0.0002909900000000, 0.0005816200000000 ] - [ -0.0002865200000000, 0.0006486000000000, -0.0001910600000000 ] - [ -0.0017049200000000, 0.0002513400000000, -0.0009868900000000 ] - [ -0.0004331500000000, -0.0005069900000000, -0.0001724900000000 ] - [ -0.0011611900000000, -0.0007164000000000, 0.0004769600000000 ] - [ 0.0001753700000000, -0.0006931800000000, -0.0001835900000000 ] - [ -0.0002000600000000, 0.0006442000000000, 0.0000494900000000 ] - [ 0.0001598400000000, 0.0006408600000000, -0.0001629500000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0061510500000000, 0.0210347800000000, 0.0026036300000000 ] - [ 0.0002733300000000, -0.0008799700000000, 0.0002398800000000 ] - [ -0.0003881000000000, -0.0002562500000000, 0.0004252100000000 ] - [ -0.0002576700000000, 0.0008466100000000, 0.0002147400000000 ] - [ 0.0003217000000000, -0.0008814200000000, 0.0007538000000000 ] - [ 0.0002344800000000, -0.0004844000000000, -0.0002979300000000 ] - [ -0.0000018700000000, -0.0004407800000000, 0.0006544700000000 ] - [ -0.0004076800000000, -0.0007379500000000, 0.0001527800000000 ] - [ -0.0000532300000000, 0.0001576300000000, -0.0007681600000000 ] - [ -0.0002941700000000, -0.0008788900000000, -0.0001723300000000 ] - [ 0.0001554700000000, 0.0003742700000000, 0.0004054900000000 ] - [ 0.0006351800000000, 0.0006286500000000, -0.0003122100000000 ] - [ 0.0026624100000000, -0.0046064600000000, -0.0001751700000000 ] - [ 0.0002685500000000, 0.0008406500000000, -0.0002210900000000 ] - [ -0.0003516100000000, 0.0003538200000000, -0.0001489900000000 ] - [ -0.0003175000000000, 0.0008884000000000, -0.0003637800000000 ] - [ 0.0004676000000000, -0.0018496000000000, 0.0003175100000000 ] - [ -0.0000096400000000, -0.0011419100000000, 0.0002635200000000 ] - [ -0.0006549000000000, 0.0019606300000000, 0.0005389600000000 ] - [ 0.0000441100000000, 0.0013425400000000, 0.0008298100000000 ] - [ -0.0000273900000000, -0.0019330300000000, -0.0002281700000000 ] - [ 0.0001951000000000, -0.0009850800000000, -0.0003227000000000 ] - [ -0.0015888300000000, -0.0057088600000000, -0.0032847300000000 ] - [ -0.0002012900000000, -0.0009595700000000, 0.0002582200000000 ] - [ 0.0001060300000000, -0.0011114300000000, -0.0007114500000000 ] - [ -0.0002356800000000, -0.0013786400000000, -0.0000988300000000 ] - [ -0.0014840100000000, 0.0012744400000000, 0.0021403200000000 ] - [ 0.0002217200000000, 0.0010091800000000, 0.0002217600000000 ] - [ -0.0022723000000000, 0.0008633400000000, -0.0033331000000000 ] - [ 0.0001793100000000, 0.0009940400000000, -0.0001674900000000 ] - [ -0.0022372400000000, 0.0266347800000000, -0.0045733400000000 ] - [ -0.0002142500000000, 0.0010027600000000, -0.0001930700000000 ] - [ 0.0098580700000000, 0.0588683800000000, 0.0108725800000000 ] - [ -0.0000146400000000, 0.0010021500000000, 0.0001368200000000 ] - [ -0.0003410000000000, -0.0015600700000000, 0.0005085900000000 ] - [ 0.0003606600000000, -0.0013570200000000, 0.0002573800000000 ] - [ -0.0002882900000000, -0.0035399900000000, 0.0006511300000000 ] - [ -0.0001078200000000, -0.0011203900000000, -0.0000909600000000 ] - [ -0.0011339400000000, 0.0045689800000000, -0.0013902100000000 ] - [ 0.0004603300000000, 0.0009538400000000, -0.0001735200000000 ] - [ -0.0010842600000000, -0.0020651400000000, 0.0004993500000000 ] - [ -0.0003002800000000, 0.0006432700000000, -0.0003245300000000 ] - [ -0.0018090500000000, 0.0028869600000000, 0.0001689000000000 ] - [ -0.0000455400000000, -0.0006665700000000, 0.0000238000000000 ] - [ 0.0002984800000000, 0.0001486000000000, 0.0002003000000000 ] - [ -0.0002584100000000, -0.0005189100000000, 0.0003454400000000 ] - [ 0.0000014700000000, 0.0001752000000000, -0.0002130700000000 ] - [ -0.0000174200000000, 0.0007796600000000, -0.0000359700000000 ] - [ -0.0153390800000000, -0.0935132400000000, 0.0008389900000000 ] - [ 0.0000887000000000, 0.0002401300000000, -0.0001525400000000 ] - [ 0.0010098700000000, 0.0015250200000000, 0.0007628300000000 ] - [ 0.0002359200000000, 0.0001653100000000, -0.0000935300000000 ] - [ 0.0006964100000000, -0.0122636100000000, -0.0031627400000000 ] - [ 0.0000883000000000, -0.0001415500000000, -0.0000374100000000 ] - [ 0.0001484000000000, 0.0007119100000000, -0.0002747100000000 ] - [ -0.0000807700000000, -0.0001778800000000, -0.0000768200000000 ] - [ 0.0017211400000000, -0.0016370100000000, -0.0016928600000000 ] - [ -0.0000187000000000, -0.0001009800000000, -0.0001440600000000 ] - [ -0.0002879000000000, 0.0006317800000000, -0.0001303200000000 ] - [ -0.0004626800000000, 0.0003678400000000, 0.0001939100000000 ] - [ 0.0000627500000000, 0.0005744200000000, -0.0000420200000000 ] - [ -0.0000457400000000, -0.0001644000000000, 0.0001433900000000 ] - [ 0.0001328100000000, 0.0033567200000000, -0.0007561800000000 ] - [ -0.0000006900000000, -0.0001430000000000, 0.0001084200000000 ] - [ -0.0003143400000000, -0.0003660000000000, 0.0003830300000000 ] - [ 0.0004035200000000, -0.0003672100000000, -0.0001443800000000 ] - [ -0.0001014800000000, -0.0014638000000000, 0.0006005000000000 ] - [ -0.0001558800000000, 0.0002692200000000, 0.0001580000000000 ] - [ -0.0000853200000000, 0.0000239800000000, -0.0002388300000000 ] - [ -0.0000462300000000, 0.0000238100000000, -0.0002651700000000 ] - [ 0.0216360000000000, 0.0022946900000000, 0.0176209900000000 ] - [ -0.0001419800000000, -0.0000808600000000, 0.0000002300000000 ] - [ 0.0004755100000000, 0.0009569800000000, 0.0001000800000000 ] - [ 0.0008213100000000, 0.0009564300000000, 0.0002965600000000 ] - [ -0.0003297000000000, -0.0010622400000000, 0.0002283600000000 ] - [ 0.0000946300000000, -0.0001635600000000, -0.0001953200000000 ] - [ 0.0004938900000000, 0.0013186600000000, -0.0000793200000000 ] - [ 0.0002017800000000, 0.0003686500000000, 0.0001171100000000 ] - [ 0.0001317000000000, -0.0006605000000000, -0.0004430100000000 ] - [ -0.0003755000000000, -0.0006626100000000, -0.0000085500000000 ] - [ -0.0003525700000000, 0.0007894700000000, 0.0000247000000000 ] - [ 0.0000526500000000, 0.0000782200000000, 0.0000202200000000 ] - [ 0.0028599000000000, -0.0021400700000000, -0.0014847400000000 ] - [ 0.0000281200000000, -0.0001640100000000, 0.0000791900000000 ] - [ -0.0014080800000000, -0.0031734700000000, -0.0002977700000000 ] - [ -0.0001719500000000, -0.0003628500000000, -0.0000465200000000 ] - [ 0.0017947300000000, -0.0017109800000000, -0.0006030900000000 ] - [ 0.0001678700000000, -0.0004042700000000, 0.0000679300000000 ] - [ -0.0009424900000000, 0.0039957200000000, -0.0000477400000000 ] - [ -0.0001457100000000, 0.0003307000000000, -0.0000568500000000 ] - [ -0.0001810700000000, 0.0005311400000000, 0.0001075300000000 ] - [ -0.0002131000000000, 0.0005989200000000, 0.0001378800000000 ] - [ 0.0008699200000000, -0.0015224400000000, 0.0000371000000000 ] - [ 0.0001891300000000, -0.0003716900000000, -0.0000664400000000 ] - [ 0.0015969700000000, 0.0022156900000000, 0.0015515100000000 ] - [ 0.0001917700000000, 0.0002850600000000, -0.0000482700000000 ] - [ -0.0006934500000000, -0.0004559700000000, 0.0004819200000000 ] - [ -0.0003948900000000, 0.0005112900000000, 0.0000195400000000 ] - [ -0.0007312800000000, 0.0005879600000000, -0.0001738800000000 ] - [ -0.0002589200000000, -0.0006023500000000, 0.0000217900000000 ] - [ 0.0007098500000000, -0.0000106500000000, -0.0001812900000000 ] - [ 0.0002392200000000, -0.0005351300000000, -0.0000432800000000 ] - [ -0.0205832600000000, 0.0050480400000000, -0.0190409500000000 ] - [ 0.0002793400000000, 0.0006123700000000, -0.0000243300000000 ] - [ 0.0001654500000000, 0.0013147900000000, -0.0001047200000000 ] - [ -0.0001911700000000, 0.0007616400000000, 0.0000105100000000 ] - [ 0.0000557300000000, -0.0014537900000000, 0.0000865000000000 ] - [ -0.0000589900000000, -0.0009149900000000, -0.0000123400000000 ] - [ -0.0001858900000000, -0.0017032200000000, 0.0000665700000000 ] - [ 0.0001864100000000, -0.0007849300000000, -0.0000163500000000 ] - [ -0.0002565000000000, 0.0018697700000000, -0.0001861400000000 ] - [ 0.0002285600000000, 0.0007917300000000, 0.0000235900000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0062811700000000, -0.0234265600000000, -0.0023874500000000 ] - [ 0.0002036900000000, -0.0009643600000000, 0.0002285600000000 ] - [ -0.0000841700000000, 0.0020994300000000, 0.0000338700000000 ] - [ -0.0002199000000000, 0.0009978400000000, 0.0002530700000000 ] - [ 0.0001136700000000, -0.0009944700000000, -0.0012145900000000 ] - [ 0.0002439300000000, -0.0013599700000000, -0.0001615500000000 ] - [ -0.0004684900000000, -0.0014070300000000, -0.0001908800000000 ] - [ -0.0000684800000000, -0.0011063900000000, 0.0003138800000000 ] - [ -0.0004140800000000, -0.0020104500000000, 0.0002988300000000 ] - [ -0.0001812700000000, -0.0009643500000000, -0.0002881000000000 ] - [ 0.0003242700000000, 0.0014607000000000, 0.0000564400000000 ] - [ -0.0001568200000000, 0.0012154800000000, 0.0007848900000000 ] - [ -0.0022047800000000, 0.0064316100000000, -0.0003079400000000 ] - [ 0.0002098700000000, 0.0010032700000000, -0.0002394300000000 ] - [ -0.0001230500000000, 0.0014850300000000, -0.0003215500000000 ] - [ -0.0001594300000000, 0.0009568500000000, -0.0000963600000000 ] - [ 0.0000091200000000, 0.0000170700000000, 0.0001465500000000 ] - [ 0.0004864500000000, -0.0007002300000000, 0.0002053800000000 ] - [ 0.0001589400000000, -0.0000760900000000, -0.0000467300000000 ] - [ -0.0005222200000000, 0.0005044200000000, -0.0003598300000000 ] - [ 0.0005022400000000, 0.0000979800000000, -0.0002423300000000 ] - [ 0.0002815300000000, -0.0008579600000000, -0.0001387900000000 ] - [ 0.0010910900000000, 0.0038801000000000, 0.0037104400000000 ] - [ -0.0002753600000000, -0.0008812800000000, 0.0002103300000000 ] - [ -0.0005799300000000, -0.0007189200000000, 0.0002336400000000 ] - [ -0.0002405500000000, -0.0004662700000000, -0.0003589200000000 ] - [ 0.0019865200000000, 0.0005857400000000, -0.0017019800000000 ] - [ 0.0002576600000000, 0.0008339500000000, 0.0002466100000000 ] - [ 0.0027693300000000, 0.0009848000000000, 0.0028758500000000 ] - [ 0.0002987400000000, 0.0008526300000000, -0.0002936300000000 ] - [ 0.0014659000000000, -0.0238899000000000, 0.0035568000000000 ] - [ -0.0002644500000000, 0.0008438800000000, -0.0002647800000000 ] - [ -0.0109826800000000, -0.0572103500000000, -0.0124948700000000 ] - [ 0.0000533900000000, 0.0007868700000000, -0.0001224600000000 ] - [ 0.0003614600000000, -0.0002250100000000, -0.0004832300000000 ] - [ -0.0003218500000000, -0.0004327000000000, -0.0002491500000000 ] - [ 0.0002400900000000, 0.0017460300000000, -0.0006657900000000 ] - [ 0.0000668400000000, -0.0006680000000000, 0.0001018900000000 ] - [ 0.0010643200000000, -0.0027694700000000, 0.0013627900000000 ] - [ -0.0004891100000000, 0.0008361800000000, 0.0001974100000000 ] - [ 0.0011439400000000, 0.0038583000000000, -0.0005017400000000 ] - [ 0.0003367000000000, 0.0011462500000000, 0.0003287600000000 ] - [ 0.0018562500000000, -0.0046785300000000, -0.0001813200000000 ] - [ 0.0000864700000000, -0.0011225400000000, -0.0000128500000000 ] - [ -0.0003375300000000, -0.0019331600000000, -0.0002026400000000 ] - [ 0.0002143600000000, -0.0012747000000000, -0.0003249300000000 ] - [ -0.0000294000000000, 0.0016151600000000, 0.0001663200000000 ] - [ -0.0000201500000000, 0.0010095600000000, 0.0000491600000000 ] - [ 0.0173153400000000, 0.0938976800000000, 0.0014899200000000 ] - [ 0.0001648100000000, 0.0003151900000000, -0.0000158300000000 ] - [ -0.0008061300000000, -0.0015281600000000, -0.0007455600000000 ] - [ -0.0000372200000000, -0.0001695000000000, 0.0000867800000000 ] - [ -0.0004831000000000, 0.0128085100000000, 0.0031156200000000 ] - [ 0.0001664100000000, 0.0006965900000000, 0.0001977500000000 ] - [ -0.0004057200000000, -0.0012677600000000, 0.0001213500000000 ] - [ -0.0001686700000000, -0.0003759500000000, -0.0000950700000000 ] - [ -0.0014996600000000, 0.0016274400000000, 0.0016710700000000 ] - [ 0.0002164600000000, 0.0001013200000000, 0.0001324500000000 ] - [ 0.0001047200000000, -0.0006464800000000, 0.0001256800000000 ] - [ 0.0002663200000000, -0.0003747600000000, -0.0001978800000000 ] - [ -0.0003111800000000, -0.0011276700000000, 0.0002143000000000 ] - [ -0.0002117200000000, -0.0003890400000000, 0.0000116600000000 ] - [ 0.0001408900000000, -0.0038966100000000, 0.0008993200000000 ] - [ 0.0002537100000000, -0.0004110300000000, 0.0000546100000000 ] - [ 0.0000484900000000, 0.0009204100000000, -0.0005482400000000 ] - [ -0.0006503900000000, 0.0009190700000000, -0.0000162900000000 ] - [ -0.0001585300000000, 0.0020206700000000, -0.0004096200000000 ] - [ -0.0000958600000000, 0.0002878700000000, 0.0000044600000000 ] - [ 0.0003317900000000, -0.0005793900000000, 0.0000642100000000 ] - [ 0.0002957100000000, -0.0005795800000000, 0.0000845400000000 ] - [ -0.0216362000000000, -0.0023424900000000, -0.0175424800000000 ] - [ -0.0000580300000000, 0.0000811800000000, -0.0000056000000000 ] - [ -0.0002298600000000, -0.0004030800000000, -0.0002755900000000 ] - [ -0.0005736700000000, -0.0004035600000000, -0.0004641700000000 ] - [ 0.0005214000000000, 0.0010596200000000, -0.0002338000000000 ] - [ 0.0001001600000000, 0.0001518200000000, 0.0001886300000000 ] - [ -0.0002603600000000, -0.0007643600000000, 0.0002658100000000 ] - [ 0.0000572200000000, 0.0001861200000000, 0.0000384200000000 ] - [ -0.0003718100000000, 0.0001082500000000, 0.0002636900000000 ] - [ 0.0001247300000000, 0.0001062100000000, -0.0001652600000000 ] - [ 0.0005409600000000, -0.0007773000000000, -0.0000107000000000 ] - [ 0.0001487600000000, -0.0000783600000000, -0.0000260400000000 ] - [ -0.0030687200000000, 0.0021429900000000, 0.0015170300000000 ] - [ -0.0002291900000000, 0.0001648500000000, -0.0000863400000000 ] - [ 0.0011367600000000, 0.0026179200000000, 0.0004525200000000 ] - [ -0.0000815500000000, -0.0001902200000000, 0.0002046800000000 ] - [ -0.0015497000000000, 0.0011608100000000, 0.0007777700000000 ] - [ 0.0000886600000000, -0.0001494500000000, 0.0000882700000000 ] - [ 0.0006645000000000, -0.0034352300000000, -0.0000803100000000 ] - [ -0.0001007100000000, 0.0002249500000000, -0.0001197300000000 ] - [ -0.0000648800000000, 0.0000245900000000, 0.0000777000000000 ] - [ -0.0000474500000000, -0.0000440200000000, 0.0000125000000000 ] - [ -0.0006166500000000, 0.0009705000000000, -0.0001914000000000 ] - [ 0.0000551900000000, -0.0001825100000000, -0.0001137800000000 ] - [ -0.0018076000000000, -0.0022163600000000, -0.0015659600000000 ] - [ -0.0003927800000000, -0.0002860300000000, 0.0000433600000000 ] - [ 0.0002454400000000, 0.0018414100000000, -0.0004823700000000 ] - [ -0.0000648100000000, 0.0008665100000000, -0.0000235800000000 ] - [ 0.0002765200000000, -0.0019643500000000, 0.0001767300000000 ] - [ -0.0001939700000000, -0.0007806700000000, -0.0000242800000000 ] - [ -0.0002496000000000, -0.0013697700000000, 0.0001762300000000 ] - [ 0.0002159300000000, -0.0008472400000000, 0.0000416800000000 ] - [ 0.0213275900000000, -0.0037183500000000, 0.0191854300000000 ] - [ 0.0001777700000000, 0.0007680300000000, 0.0000220600000000 ] - [ -0.0006255500000000, 0.0000632400000000, 0.0001109800000000 ] - [ -0.0002635900000000, 0.0006205500000000, -0.0000134700000000 ] - [ -0.0005158500000000, 0.0000741500000000, -0.0000908000000000 ] - [ -0.0003955700000000, -0.0004667400000000, 0.0000085000000000 ] - [ 0.0006378100000000, 0.0003189900000000, -0.0000630600000000 ] - [ 0.0002675200000000, -0.0005982600000000, 0.0000140500000000 ] - [ 0.0007056900000000, -0.0004840400000000, 0.0001850900000000 ] - [ 0.0002270500000000, 0.0005904800000000, -0.0000253300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0034593500000000, 0.0028201200000000, 0.0042702300000000 ] - [ 0.0002545900000000, -0.0008796600000000, -0.0007765600000000 ] - [ -0.0005179400000000, 0.0006398600000000, 0.0009494000000000 ] - [ -0.0002464900000000, 0.0011043900000000, -0.0005184500000000 ] - [ 0.0070832000000000, 0.0039893200000000, -0.0015846300000000 ] - [ 0.0002508100000000, -0.0011569300000000, -0.0013805200000000 ] - [ -0.0012410500000000, -0.0002687700000000, -0.0001119000000000 ] - [ -0.0001743700000000, -0.0012988900000000, -0.0007941600000000 ] - [ -0.0002778800000000, -0.0010764600000000, 0.0017160800000000 ] - [ -0.0003751800000000, -0.0006402300000000, -0.0012025300000000 ] - [ 0.0001389000000000, 0.0025537800000000, 0.0003487000000000 ] - [ 0.0002358900000000, 0.0008261100000000, -0.0004643200000000 ] - [ 0.0013492400000000, -0.0012327600000000, -0.0007639900000000 ] - [ 0.0002512800000000, 0.0009412800000000, -0.0009500200000000 ] - [ -0.0004054800000000, 0.0017718100000000, 0.0008244200000000 ] - [ -0.0002374600000000, 0.0006417600000000, -0.0008746900000000 ] - [ 0.0005384200000000, -0.0023121000000000, 0.0005049700000000 ] - [ 0.0001957800000000, -0.0008881400000000, -0.0001626900000000 ] - [ 0.0028791700000000, -0.0054978900000000, -0.0048526200000000 ] - [ -0.0005131900000000, 0.0012872600000000, -0.0013577500000000 ] - [ 0.0005416900000000, -0.0014216400000000, 0.0002224400000000 ] - [ 0.0002440900000000, -0.0009849800000000, -0.0009103900000000 ] - [ 0.0016187600000000, 0.0026469400000000, 0.0041537600000000 ] - [ -0.0002690100000000, -0.0011720600000000, -0.0005768500000000 ] - [ -0.0006618000000000, -0.0027993600000000, 0.0017828600000000 ] - [ -0.0001598000000000, -0.0004977800000000, -0.0010625100000000 ] - [ -0.0014309400000000, 0.0005571100000000, 0.0052391200000000 ] - [ 0.0001594400000000, 0.0008660100000000, -0.0007995100000000 ] - [ -0.0030014600000000, -0.0003997100000000, -0.0030836400000000 ] - [ 0.0003593200000000, 0.0011541800000000, -0.0012434600000000 ] - [ -0.0017001800000000, -0.0057056300000000, -0.0030181700000000 ] - [ -0.0000732600000000, 0.0006931600000000, -0.0014702800000000 ] - [ 0.1310269500000000, 0.0035407300000000, 0.2444367300000000 ] - [ 0.0002342900000000, 0.0009691000000000, -0.0029693900000000 ] - [ 0.0019375200000000, -0.0014763100000000, -0.0028079400000000 ] - [ -0.0000750400000000, -0.0009584600000000, -0.0017323300000000 ] - [ 0.0007165400000000, 0.0001816400000000, 0.0028169300000000 ] - [ 0.0001101300000000, -0.0008510000000000, -0.0021496200000000 ] - [ 0.0056097400000000, -0.0006601000000000, -0.0023277400000000 ] - [ -0.0014237500000000, 0.0008848700000000, -0.0041016800000000 ] - [ -0.0022239100000000, 0.0005145200000000, 0.0006185800000000 ] - [ 0.0004950200000000, 0.0010468200000000, -0.0012033000000000 ] - [ -0.0012914900000000, -0.0009036100000000, 0.0040561100000000 ] - [ -0.0000975900000000, -0.0009024700000000, -0.0025346900000000 ] - [ -0.0035098500000000, -0.0016670300000000, -0.0067788300000000 ] - [ 0.0009892100000000, -0.0005774200000000, -0.0036369900000000 ] - [ -0.0015645700000000, 0.0008747900000000, 0.0072282100000000 ] - [ -0.0001129900000000, 0.0008813200000000, -0.0024084800000000 ] - [ -0.1754116700000000, -0.0005163800000000, -0.3097012500000000 ] - [ 0.0006987100000000, 0.0002089600000000, 0.0014664200000000 ] - [ -0.0006876500000000, -0.0006002600000000, -0.0025211200000000 ] - [ 0.0000163400000000, -0.0000599300000000, 0.0011462800000000 ] - [ 0.0029848200000000, 0.0034402500000000, 0.0448518500000000 ] - [ -0.0005936800000000, 0.0003953500000000, 0.0017976600000000 ] - [ 0.0003967300000000, -0.0000778900000000, -0.0015307700000000 ] - [ -0.0007044700000000, -0.0002869800000000, 0.0011266700000000 ] - [ -0.0024423300000000, 0.0000613000000000, 0.0041190000000000 ] - [ 0.0004387900000000, 0.0004365500000000, 0.0020234200000000 ] - [ -0.0012614500000000, 0.0006249100000000, 0.0002420900000000 ] - [ -0.0000840000000000, 0.0001436200000000, 0.0008054800000000 ] - [ -0.0011658900000000, -0.0004066100000000, -0.0017109700000000 ] - [ 0.0003760500000000, -0.0002113600000000, 0.0012248800000000 ] - [ -0.0013738700000000, -0.0011020600000000, 0.0018838900000000 ] - [ -0.0003075900000000, -0.0002509800000000, 0.0010240000000000 ] - [ 0.0009551900000000, 0.0002151900000000, 0.0015433200000000 ] - [ -0.0017337300000000, 0.0007417000000000, 0.0015452100000000 ] - [ -0.0043677800000000, -0.0002295900000000, -0.0001309800000000 ] - [ 0.0008525800000000, 0.0002009300000000, 0.0020573100000000 ] - [ 0.0007223100000000, -0.0001017500000000, 0.0007857800000000 ] - [ 0.0001210600000000, -0.0001257500000000, 0.0007860000000000 ] - [ 0.0179649100000000, 0.0102494500000000, 0.0052486100000000 ] - [ -0.0002218900000000, -0.0000879500000000, 0.0011771200000000 ] - [ 0.0005099200000000, 0.0006575200000000, 0.0003836700000000 ] - [ 0.0008419900000000, 0.0004668300000000, 0.0003923900000000 ] - [ 0.0024925300000000, 0.0016967100000000, 0.0014429500000000 ] - [ -0.0005408500000000, -0.0005470600000000, 0.0011636100000000 ] - [ 0.0010790400000000, 0.0004522300000000, -0.0007334700000000 ] - [ -0.0003773900000000, 0.0002375900000000, 0.0009283000000000 ] - [ -0.0022852500000000, -0.0003566500000000, 0.0024329600000000 ] - [ -0.0004067900000000, 0.0000752500000000, 0.0024199000000000 ] - [ 0.0008665300000000, -0.0003411800000000, -0.0022145800000000 ] - [ 0.0001448200000000, -0.0000092100000000, 0.0010851200000000 ] - [ 0.0001416000000000, -0.0010410200000000, -0.0038037300000000 ] - [ -0.0000448000000000, -0.0000107000000000, 0.0012076100000000 ] - [ 0.0100146600000000, -0.0006492200000000, 0.0097192500000000 ] - [ 0.0003432200000000, -0.0004037500000000, 0.0017725500000000 ] - [ 0.0022038000000000, -0.0009703700000000, -0.0017115600000000 ] - [ -0.0003809200000000, -0.0002876500000000, 0.0014574800000000 ] - [ 0.0023724200000000, 0.0002958400000000, -0.0044907000000000 ] - [ -0.0007016000000000, 0.0003094200000000, 0.0011891500000000 ] - [ -0.0015310600000000, 0.0002632800000000, -0.0032264600000000 ] - [ 0.0005321000000000, 0.0002152100000000, 0.0013864300000000 ] - [ 0.0002468200000000, -0.0003922700000000, -0.0025208200000000 ] - [ 0.0007465300000000, -0.0003014600000000, 0.0013173100000000 ] - [ 0.0011943600000000, 0.0009533500000000, 0.0010332400000000 ] - [ -0.0003553300000000, -0.0002819800000000, 0.0009389500000000 ] - [ -0.0013809800000000, 0.0005590800000000, 0.0007773500000000 ] - [ 0.0000718400000000, 0.0007524000000000, 0.0007201000000000 ] - [ -0.0003474800000000, -0.0011102300000000, -0.0006078900000000 ] - [ -0.0002537900000000, -0.0006863100000000, 0.0003762500000000 ] - [ -0.0002679000000000, -0.0008230600000000, 0.0004107000000000 ] - [ 0.0002960000000000, -0.0006799000000000, 0.0002931000000000 ] - [ 0.0150497400000000, -0.0061404300000000, 0.0071950800000000 ] - [ 0.0001829600000000, 0.0007045500000000, 0.0004889800000000 ] - [ 0.0002228500000000, 0.0009803100000000, -0.0010686900000000 ] - [ -0.0001981000000000, 0.0007097200000000, 0.0003991000000000 ] - [ 0.0011869000000000, -0.0015584900000000, 0.0011527600000000 ] - [ -0.0004911900000000, -0.0005438000000000, 0.0006116500000000 ] - [ 0.0003188800000000, -0.0005326600000000, -0.0008638200000000 ] - [ 0.0002559700000000, -0.0006806700000000, 0.0004497900000000 ] - [ 0.0008247300000000, 0.0003916100000000, 0.0000560000000000 ] - [ 0.0000757800000000, 0.0008089800000000, 0.0002221700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0038659700000000, -0.0046343400000000, -0.0038454400000000 ] - [ 0.0002227800000000, -0.0009630000000000, 0.0012371300000000 ] - [ 0.0000425500000000, 0.0012005800000000, -0.0004812300000000 ] - [ -0.0002309600000000, 0.0007418600000000, 0.0009812000000000 ] - [ -0.0065472200000000, -0.0057967600000000, 0.0011240100000000 ] - [ 0.0002264400000000, -0.0006823500000000, 0.0009153600000000 ] - [ 0.0007616900000000, -0.0015745700000000, 0.0005815500000000 ] - [ -0.0003025600000000, -0.0005432200000000, 0.0012589700000000 ] - [ -0.0001989900000000, -0.0007638300000000, -0.0021814400000000 ] - [ -0.0001017900000000, -0.0012005400000000, 0.0007349100000000 ] - [ 0.0003372200000000, -0.0007037900000000, 0.0001164300000000 ] - [ 0.0002436900000000, 0.0010191000000000, 0.0009234400000000 ] - [ -0.0008673500000000, 0.0030372000000000, 0.0003104500000000 ] - [ 0.0002267800000000, 0.0009034000000000, 0.0004839400000000 ] - [ -0.0000701800000000, 0.0000743600000000, -0.0012846600000000 ] - [ -0.0002402100000000, 0.0012044500000000, 0.0004071300000000 ] - [ -0.0000616800000000, 0.0004717300000000, -0.0000369700000000 ] - [ 0.0002807400000000, -0.0009576000000000, 0.0006242500000000 ] - [ -0.0033236800000000, 0.0072802100000000, 0.0052812000000000 ] - [ 0.0000388400000000, 0.0005521200000000, 0.0018216900000000 ] - [ -0.0000622900000000, -0.0004218100000000, -0.0006865500000000 ] - [ 0.0002329900000000, -0.0008591700000000, 0.0004453200000000 ] - [ -0.0020950300000000, -0.0044778800000000, -0.0036737700000000 ] - [ -0.0002080900000000, -0.0006726100000000, 0.0010391500000000 ] - [ 0.0001803100000000, 0.0009477100000000, -0.0022366500000000 ] - [ -0.0003161100000000, -0.0013460800000000, 0.0005950200000000 ] - [ 0.0019088700000000, 0.0012930500000000, -0.0047694300000000 ] - [ 0.0003178500000000, 0.0009762200000000, 0.0012600400000000 ] - [ 0.0034784000000000, 0.0022403200000000, 0.0026233000000000 ] - [ 0.0001180700000000, 0.0006887300000000, 0.0007786600000000 ] - [ 0.0011319100000000, 0.0078307900000000, 0.0024891600000000 ] - [ -0.0004024700000000, 0.0011496700000000, 0.0010006200000000 ] - [ -0.1211236100000000, -0.0011485400000000, -0.2321946900000000 ] - [ -0.0001944900000000, 0.0008173300000000, 0.0029609200000000 ] - [ -0.0018884300000000, -0.0003135000000000, 0.0027887300000000 ] - [ 0.0001083600000000, -0.0008270100000000, 0.0017245400000000 ] - [ -0.0007546900000000, -0.0019672200000000, -0.0028069500000000 ] - [ -0.0001508000000000, -0.0009361800000000, 0.0021425200000000 ] - [ -0.0056782200000000, 0.0024510300000000, 0.0023204800000000 ] - [ 0.0013591000000000, 0.0009056700000000, 0.0040915400000000 ] - [ 0.0022475600000000, 0.0012647000000000, -0.0006161700000000 ] - [ -0.0004481400000000, 0.0007422400000000, 0.0012055400000000 ] - [ 0.0013048100000000, -0.0008654400000000, -0.0040496900000000 ] - [ 0.0001371600000000, -0.0008837900000000, 0.0025277900000000 ] - [ 0.0034765600000000, -0.0001164500000000, 0.0067911200000000 ] - [ -0.0010162500000000, -0.0012106100000000, 0.0036178500000000 ] - [ 0.0015232600000000, 0.0009125400000000, -0.0071940800000000 ] - [ 0.0000728000000000, 0.0009063600000000, 0.0023984100000000 ] - [ 0.1656101700000000, 0.0001636600000000, 0.2965352800000000 ] - [ -0.0004437000000000, 0.0003460700000000, -0.0016259300000000 ] - [ 0.0008823500000000, 0.0005917900000000, 0.0025101800000000 ] - [ 0.0001804400000000, 0.0000544500000000, -0.0011418100000000 ] - [ -0.0026887900000000, -0.0028396600000000, -0.0435845200000000 ] - [ 0.0008409300000000, 0.0001607300000000, -0.0016239000000000 ] - [ -0.0006483000000000, -0.0004738800000000, 0.0013619500000000 ] - [ 0.0004512400000000, -0.0002679700000000, -0.0012893100000000 ] - [ 0.0026613100000000, -0.0000509800000000, -0.0041660600000000 ] - [ -0.0002321200000000, -0.0004297800000000, -0.0020066300000000 ] - [ 0.0010613600000000, -0.0006299700000000, -0.0002380700000000 ] - [ -0.0001078700000000, -0.0001524000000000, -0.0008045700000000 ] - [ 0.0009095100000000, -0.0001504000000000, 0.0018711400000000 ] - [ -0.0006277600000000, -0.0003428300000000, -0.0010554700000000 ] - [ 0.0016182800000000, 0.0005543000000000, -0.0017086800000000 ] - [ 0.0005579700000000, -0.0003044100000000, -0.0008521800000000 ] - [ -0.0011960900000000, 0.0003427300000000, -0.0017116600000000 ] - [ 0.0014873800000000, -0.0001885900000000, -0.0017099900000000 ] - [ 0.0041476500000000, 0.0007801200000000, 0.0003049300000000 ] - [ -0.0010931000000000, 0.0003542300000000, -0.0018782500000000 ] - [ -0.0004674700000000, -0.0004512000000000, -0.0009493800000000 ] - [ 0.0001296100000000, -0.0004284500000000, -0.0009492300000000 ] - [ -0.0180121300000000, -0.0101908500000000, -0.0053105900000000 ] - [ 0.0000237900000000, 0.0000912600000000, -0.0011724500000000 ] - [ -0.0002646500000000, -0.0001026000000000, -0.0005577100000000 ] - [ -0.0005815400000000, 0.0000904000000000, -0.0005498600000000 ] - [ -0.0023038300000000, -0.0017114000000000, -0.0014483000000000 ] - [ 0.0007260700000000, 0.0005293600000000, -0.0011589700000000 ] - [ -0.0008296800000000, 0.0001066100000000, 0.0009075300000000 ] - [ 0.0006290300000000, 0.0003166500000000, -0.0007629600000000 ] - [ 0.0020111700000000, -0.0001991900000000, -0.0025809000000000 ] - [ 0.0001572000000000, -0.0006311600000000, -0.0025934800000000 ] - [ -0.0006708500000000, 0.0003496300000000, 0.0022059500000000 ] - [ 0.0000554400000000, 0.0000106200000000, -0.0010809700000000 ] - [ -0.0003089400000000, 0.0010262900000000, 0.0037807300000000 ] - [ -0.0001524300000000, 0.0000069800000000, -0.0012037700000000 ] - [ -0.0104227400000000, 0.0001018900000000, -0.0096514000000000 ] - [ -0.0005931200000000, -0.0001523300000000, -0.0015952800000000 ] - [ -0.0019401600000000, 0.0004101700000000, 0.0018672300000000 ] - [ 0.0006313200000000, -0.0002666900000000, -0.0012877700000000 ] - [ -0.0026194600000000, 0.0002633200000000, 0.0043114600000000 ] - [ 0.0004504300000000, 0.0002468100000000, -0.0013535900000000 ] - [ 0.0012694100000000, 0.0002933200000000, 0.0033759100000000 ] - [ -0.0007836900000000, 0.0003405800000000, -0.0012178600000000 ] - [ 0.0000105500000000, -0.0001647300000000, 0.0023558400000000 ] - [ -0.0004965500000000, -0.0002538800000000, -0.0014847000000000 ] - [ -0.0013777200000000, -0.0009338800000000, -0.0010215400000000 ] - [ 0.0001516400000000, 0.0002803400000000, -0.0009352600000000 ] - [ 0.0009388000000000, 0.0008256600000000, -0.0007894200000000 ] - [ -0.0005223900000000, 0.0006309500000000, -0.0007159800000000 ] - [ -0.0001068200000000, -0.0002735000000000, 0.0006058700000000 ] - [ -0.0001964800000000, -0.0007029300000000, -0.0003744900000000 ] - [ 0.0007186100000000, -0.0005649500000000, -0.0004078300000000 ] - [ 0.0001590500000000, -0.0007061300000000, -0.0002911900000000 ] - [ -0.0144080700000000, 0.0074353400000000, -0.0072473200000000 ] - [ 0.0002713300000000, 0.0006808000000000, -0.0004865900000000 ] - [ -0.0006770000000000, 0.0004044700000000, 0.0010642800000000 ] - [ -0.0002535000000000, 0.0006781700000000, -0.0003974200000000 ] - [ -0.0016468900000000, 0.0001782800000000, -0.0011588300000000 ] - [ 0.0000321300000000, -0.0008367500000000, -0.0006079400000000 ] - [ 0.0001372400000000, -0.0008583100000000, 0.0008614000000000 ] - [ 0.0001960800000000, -0.0007073200000000, -0.0004479900000000 ] - [ -0.0003687700000000, 0.0009951700000000, -0.0000542900000000 ] - [ 0.0003737100000000, 0.0005808900000000, -0.0002220500000000 ]- atom: 51 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000618400000000, -0.0013656300000000, 0.0006628200000000 ] - [ 0.0002135900000000, -0.0010611700000000, 0.0003000700000000 ] - [ -0.0070708200000000, -0.0026735800000000, 0.0023809500000000 ] - [ -0.0002197900000000, 0.0008971000000000, 0.0000751500000000 ] - [ -0.0000618400000000, -0.0013656300000000, -0.0006628200000000 ] - [ 0.0002135900000000, -0.0010611700000000, -0.0003000700000000 ] - [ 0.0001353700000000, -0.0026441500000000, -0.0002683900000000 ] - [ -0.0001710600000000, -0.0010837900000000, 0.0003195500000000 ] - [ 0.0001353700000000, -0.0026441500000000, 0.0002683900000000 ] - [ -0.0001710600000000, -0.0010837900000000, -0.0003195500000000 ] - [ 0.0001458300000000, 0.0024516700000000, 0.0013460200000000 ] - [ 0.0001016200000000, 0.0009662800000000, 0.0003135400000000 ] - [ 0.0001458300000000, 0.0024516700000000, -0.0013460200000000 ] - [ 0.0001016200000000, 0.0009662800000000, -0.0003135400000000 ] - [ -0.0070708200000000, -0.0026735800000000, -0.0023809500000000 ] - [ -0.0002197900000000, 0.0008971000000000, -0.0000751500000000 ] - [ -0.0010545700000000, 0.0030027100000000, -0.0035393700000000 ] - [ 0.0002934000000000, -0.0008233500000000, 0.0004812900000000 ] - [ 0.0009244300000000, -0.0024684500000000, -0.0005055700000000 ] - [ -0.0003329200000000, 0.0007306300000000, -0.0000952800000000 ] - [ -0.0010545700000000, 0.0030027100000000, 0.0035393700000000 ] - [ 0.0002934000000000, -0.0008233500000000, -0.0004812900000000 ] - [ -0.0001086800000000, 0.0035787800000000, 0.0011640800000000 ] - [ -0.0002147600000000, -0.0006697300000000, 0.0003157500000000 ] - [ -0.0001086800000000, 0.0035787800000000, -0.0011640800000000 ] - [ -0.0002147600000000, -0.0006697300000000, -0.0003157500000000 ] - [ 0.0007881900000000, 0.0017895400000000, -0.0002926000000000 ] - [ 0.0002899300000000, 0.0010128300000000, 0.0002200400000000 ] - [ 0.0007881900000000, 0.0017895400000000, 0.0002926000000000 ] - [ 0.0002899300000000, 0.0010128300000000, -0.0002200400000000 ] - [ 0.0009244300000000, -0.0024684500000000, 0.0005055700000000 ] - [ -0.0003329200000000, 0.0007306300000000, 0.0000952800000000 ] - [ 0.0029787500000000, 0.0007927100000000, 0.0000000000000000 ] - [ 0.0003320000000000, 0.0009071500000000, 0.0000000000000000 ] - [ 0.0033529700000000, -0.0010792000000000, -0.0010386500000000 ] - [ 0.0033529700000000, -0.0010792000000000, 0.0010386500000000 ] - [ 0.1927988900000000, 0.1624599800000000, 0.0000000000000000 ] - [ 0.0004478600000000, -0.0006342900000000, 0.0000000000000000 ] - [ 0.0021448100000000, -0.0004757700000000, 0.0015756800000000 ] - [ 0.0021448100000000, -0.0004757700000000, -0.0015756800000000 ] - [ -0.0024976300000000, 0.0012759100000000, 0.0022590900000000 ] - [ -0.0024976300000000, 0.0012759100000000, -0.0022590900000000 ] - [ -0.0026110400000000, -0.0015730700000000, 0.0000000000000000 ] - [ -0.0002201800000000, -0.0010029300000000, 0.0000000000000000 ] - [ -0.0020989000000000, -0.0016244500000000, -0.0019418400000000 ] - [ -0.0020989000000000, -0.0016244500000000, 0.0019418400000000 ] - [ -0.0096022800000000, 0.0028752800000000, 0.0000000000000000 ] - [ -0.0003413200000000, 0.0009985900000000, 0.0000000000000000 ] - [ -0.0007856100000000, 0.0011843700000000, -0.0008650300000000 ] - [ 0.0000433400000000, 0.0004142900000000, -0.0001632900000000 ] - [ -0.2333966700000000, -0.2051668000000000, 0.0000000000000000 ] - [ -0.0002507200000000, -0.0002811900000000, 0.0000000000000000 ] - [ -0.0007856100000000, 0.0011843700000000, 0.0008650300000000 ] - [ 0.0000433400000000, 0.0004142900000000, 0.0001632900000000 ] - [ 0.0229377400000000, 0.0215582100000000, -0.0182231500000000 ] - [ -0.0003055800000000, -0.0003191400000000, 0.0000420600000000 ] - [ -0.0015892800000000, 0.0013951700000000, 0.0007094200000000 ] - [ -0.0015892800000000, 0.0013951700000000, -0.0007094200000000 ] - [ -0.0013662500000000, 0.0002405300000000, -0.0005380500000000 ] - [ -0.0013662500000000, 0.0002405300000000, 0.0005380500000000 ] - [ 0.0229377400000000, 0.0215582100000000, 0.0182231500000000 ] - [ -0.0003055800000000, -0.0003191400000000, -0.0000420600000000 ] - [ -0.0017616900000000, -0.0018840700000000, 0.0026377300000000 ] - [ -0.0002683600000000, -0.0001594400000000, -0.0002572100000000 ] - [ -0.0012847500000000, 0.0004752100000000, 0.0010808400000000 ] - [ -0.0006824400000000, 0.0006416000000000, -0.0000941500000000 ] - [ -0.0012847500000000, 0.0004752100000000, -0.0010808400000000 ] - [ -0.0006824400000000, 0.0006416000000000, 0.0000941500000000 ] - [ -0.0017616900000000, -0.0018840700000000, -0.0026377300000000 ] - [ -0.0002683600000000, -0.0001594400000000, 0.0002572100000000 ] - [ -0.0015073900000000, -0.0005299200000000, 0.0000000000000000 ] - [ -0.0002649600000000, -0.0000713500000000, 0.0000000000000000 ] - [ 0.0025611500000000, -0.0001516100000000, 0.0023176000000000 ] - [ 0.0002749600000000, 0.0002750000000000, -0.0007133900000000 ] - [ 0.0015375000000000, 0.0011085400000000, -0.0002839500000000 ] - [ 0.0015375000000000, 0.0011085400000000, 0.0002839500000000 ] - [ 0.0025611500000000, -0.0001516100000000, -0.0023176000000000 ] - [ 0.0002749600000000, 0.0002750000000000, 0.0007133900000000 ] - [ 0.0015601700000000, 0.0014209600000000, -0.0013667500000000 ] - [ 0.0002470400000000, 0.0000153700000000, 0.0001715800000000 ] - [ 0.0057056700000000, -0.0028614300000000, 0.0000000000000000 ] - [ 0.0003034500000000, -0.0001247800000000, 0.0000000000000000 ] - [ 0.0009840800000000, -0.0001623000000000, 0.0000000000000000 ] - [ -0.0000174700000000, 0.0000147600000000, 0.0000000000000000 ] - [ 0.0015601700000000, 0.0014209600000000, 0.0013667500000000 ] - [ 0.0002470400000000, 0.0000153700000000, -0.0001715800000000 ] - [ 0.0010419200000000, 0.0001715000000000, -0.0006889300000000 ] - [ 0.0002074300000000, -0.0002291000000000, 0.0000369900000000 ] - [ 0.0065631300000000, -0.0026672700000000, -0.0003170500000000 ] - [ 0.0000402500000000, 0.0001491500000000, -0.0001355600000000 ] - [ 0.0065631300000000, -0.0026672700000000, 0.0003170500000000 ] - [ 0.0000402500000000, 0.0001491500000000, 0.0001355600000000 ] - [ 0.0010419200000000, 0.0001715000000000, 0.0006889300000000 ] - [ 0.0002074300000000, -0.0002291000000000, -0.0000369900000000 ] - [ 0.0009212200000000, 0.0002423400000000, -0.0002618700000000 ] - [ 0.0009212200000000, 0.0002423400000000, 0.0002618700000000 ] - [ -0.0005402400000000, 0.0009128700000000, -0.0001985600000000 ] - [ -0.0005402400000000, 0.0009128700000000, 0.0001985600000000 ] - [ -0.0063763200000000, -0.0037733200000000, 0.0000000000000000 ] - [ -0.0002931800000000, -0.0007323000000000, 0.0000000000000000 ] - [ -0.0006682500000000, -0.0012132000000000, 0.0000457300000000 ] - [ -0.0006682500000000, -0.0012132000000000, -0.0000457300000000 ] - [ -0.0007165700000000, 0.0014310500000000, 0.0000000000000000 ] - [ 0.0001297900000000, 0.0007693000000000, 0.0000000000000000 ] - [ 0.0013622000000000, 0.0013140800000000, 0.0000000000000000 ] - [ -0.0001672300000000, 0.0006938300000000, 0.0000000000000000 ] - [ 0.0001266300000000, -0.0006323800000000, 0.0001558600000000 ] - [ 0.0001266300000000, -0.0006323800000000, -0.0001558600000000 ] - [ 0.0012177400000000, 0.0001107600000000, 0.0000000000000000 ] - [ 0.0003161300000000, -0.0006228800000000, 0.0000000000000000 ] - [ 0.0012251600000000, -0.0001005300000000, -0.0002386000000000 ] - [ 0.0012251600000000, -0.0001005300000000, 0.0002386000000000 ]- atom: 51 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005356600000000, -0.0004758300000000, -0.0001990900000000 ] - [ 0.0002615200000000, -0.0007836400000000, 0.0001639800000000 ] - [ 0.0065734400000000, 0.0045005900000000, -0.0019113200000000 ] - [ -0.0002548600000000, 0.0009505500000000, 0.0003893800000000 ] - [ 0.0005356600000000, -0.0004758300000000, 0.0001990900000000 ] - [ 0.0002615200000000, -0.0007836400000000, -0.0001639800000000 ] - [ -0.0006065700000000, 0.0008011300000000, 0.0007357200000000 ] - [ -0.0003035000000000, -0.0007612900000000, 0.0001461200000000 ] - [ -0.0006065700000000, 0.0008011300000000, -0.0007357200000000 ] - [ -0.0003035000000000, -0.0007612900000000, -0.0001461200000000 ] - [ 0.0003159400000000, -0.0006090000000000, -0.0008837000000000 ] - [ 0.0003728400000000, 0.0008810700000000, 0.0001500200000000 ] - [ 0.0003159400000000, -0.0006090000000000, 0.0008837000000000 ] - [ 0.0003728400000000, 0.0008810700000000, -0.0001500200000000 ] - [ 0.0065734400000000, 0.0045005900000000, 0.0019113200000000 ] - [ -0.0002548600000000, 0.0009505500000000, -0.0003893800000000 ] - [ 0.0015407400000000, -0.0048433000000000, 0.0040134900000000 ] - [ 0.0001818600000000, -0.0010229500000000, -0.0000176200000000 ] - [ -0.0013979300000000, 0.0043059500000000, 0.0009884400000000 ] - [ -0.0001414800000000, 0.0011162300000000, 0.0005616600000000 ] - [ 0.0015407400000000, -0.0048433000000000, -0.0040134900000000 ] - [ 0.0001818600000000, -0.0010229500000000, 0.0000176200000000 ] - [ -0.0004379700000000, -0.0055589300000000, -0.0008690400000000 ] - [ -0.0002600900000000, -0.0011778200000000, 0.0001493500000000 ] - [ -0.0004379700000000, -0.0055589300000000, 0.0008690400000000 ] - [ -0.0002600900000000, -0.0011778200000000, -0.0001493500000000 ] - [ -0.0003135300000000, 0.0000514400000000, 0.0007571400000000 ] - [ 0.0001851500000000, 0.0008329400000000, 0.0002439300000000 ] - [ -0.0003135300000000, 0.0000514400000000, -0.0007571400000000 ] - [ 0.0001851500000000, 0.0008329400000000, -0.0002439300000000 ] - [ -0.0013979300000000, 0.0043059500000000, -0.0009884400000000 ] - [ -0.0001414800000000, 0.0011162300000000, -0.0005616600000000 ] - [ -0.0029532100000000, 0.0010102900000000, 0.0000000000000000 ] - [ -0.0002969600000000, 0.0008882700000000, 0.0000000000000000 ] - [ -0.0033054300000000, -0.0007164600000000, 0.0010227500000000 ] - [ -0.0033054300000000, -0.0007164600000000, -0.0010227500000000 ] - [ -0.1870499700000000, -0.1552241300000000, 0.0000000000000000 ] - [ -0.0004840500000000, -0.0011615800000000, 0.0000000000000000 ] - [ -0.0021819100000000, 0.0022754800000000, -0.0015774000000000 ] - [ -0.0021819100000000, 0.0022754800000000, 0.0015774000000000 ] - [ 0.0025288600000000, 0.0005194800000000, -0.0022545100000000 ] - [ 0.0025288600000000, 0.0005194800000000, 0.0022545100000000 ] - [ 0.0026457200000000, -0.0002207200000000, 0.0000000000000000 ] - [ 0.0002550500000000, -0.0007915200000000, 0.0000000000000000 ] - [ 0.0020648500000000, -0.0001721000000000, 0.0019430500000000 ] - [ 0.0020648500000000, -0.0001721000000000, -0.0019430500000000 ] - [ 0.0095839700000000, -0.0010744400000000, 0.0000000000000000 ] - [ 0.0003061000000000, 0.0007971600000000, 0.0000000000000000 ] - [ 0.0010412300000000, -0.0006312800000000, 0.0007029700000000 ] - [ 0.0002105300000000, 0.0001410400000000, 0.0000002100000000 ] - [ 0.2277674300000000, 0.1958415700000000, 0.0000000000000000 ] - [ 0.0004497600000000, 0.0002765000000000, 0.0000000000000000 ] - [ 0.0010412300000000, -0.0006312800000000, -0.0007029700000000 ] - [ 0.0002105300000000, 0.0001410400000000, -0.0000002100000000 ] - [ -0.0229640300000000, -0.0217179300000000, 0.0177570600000000 ] - [ 0.0000505700000000, -0.0002355500000000, -0.0002038800000000 ] - [ 0.0017927700000000, -0.0013922200000000, -0.0007142400000000 ] - [ 0.0017927700000000, -0.0013922200000000, 0.0007142400000000 ] - [ 0.0011677600000000, -0.0002467200000000, 0.0005396100000000 ] - [ 0.0011677600000000, -0.0002467200000000, -0.0005396100000000 ] - [ -0.0229640300000000, -0.0217179300000000, -0.0177570600000000 ] - [ 0.0000505700000000, -0.0002355500000000, 0.0002038800000000 ] - [ 0.0020191000000000, 0.0013357300000000, -0.0024646000000000 ] - [ 0.0005219000000000, -0.0003949000000000, 0.0004156000000000 ] - [ 0.0010287700000000, 0.0000827500000000, -0.0012419200000000 ] - [ 0.0004317400000000, -0.0000867500000000, -0.0000719200000000 ] - [ 0.0010287700000000, 0.0000827500000000, 0.0012419200000000 ] - [ 0.0004317400000000, -0.0000867500000000, 0.0000719200000000 ] - [ 0.0020191000000000, 0.0013357300000000, 0.0024646000000000 ] - [ 0.0005219000000000, -0.0003949000000000, -0.0004156000000000 ] - [ 0.0013088800000000, 0.0005332300000000, 0.0000000000000000 ] - [ 0.0000657500000000, 0.0000754900000000, 0.0000000000000000 ] - [ -0.0023086900000000, 0.0007010300000000, -0.0024820000000000 ] - [ -0.0000186000000000, 0.0002805700000000, 0.0005531700000000 ] - [ -0.0013406600000000, -0.0011161200000000, 0.0002812100000000 ] - [ -0.0013406600000000, -0.0011161200000000, -0.0002812100000000 ] - [ -0.0023086900000000, 0.0007010300000000, 0.0024820000000000 ] - [ -0.0000186000000000, 0.0002805700000000, -0.0005531700000000 ] - [ -0.0018202400000000, -0.0019838200000000, 0.0012048200000000 ] - [ -0.0005001200000000, -0.0005700400000000, -0.0003362000000000 ] - [ -0.0055240100000000, 0.0028831400000000, 0.0000000000000000 ] - [ -0.0001028600000000, 0.0001280200000000, 0.0000000000000000 ] - [ -0.0011787900000000, 0.0001519800000000, 0.0000000000000000 ] - [ -0.0001818700000000, -0.0000181000000000, 0.0000000000000000 ] - [ -0.0018202400000000, -0.0019838200000000, -0.0012048200000000 ] - [ -0.0005001200000000, -0.0005700400000000, 0.0003362000000000 ] - [ -0.0007865800000000, -0.0007220100000000, 0.0008494400000000 ] - [ 0.0000457300000000, -0.0003254300000000, 0.0001273600000000 ] - [ -0.0068868100000000, 0.0032614400000000, 0.0001335500000000 ] - [ -0.0002937900000000, 0.0004068800000000, -0.0000274700000000 ] - [ -0.0068868100000000, 0.0032614400000000, -0.0001335500000000 ] - [ -0.0002937900000000, 0.0004068800000000, 0.0000274700000000 ] - [ -0.0007865800000000, -0.0007220100000000, -0.0008494400000000 ] - [ 0.0000457300000000, -0.0003254300000000, -0.0001273600000000 ] - [ -0.0011182000000000, -0.0002358300000000, 0.0002627300000000 ] - [ -0.0011182000000000, -0.0002358300000000, -0.0002627300000000 ] - [ 0.0000916400000000, 0.0004862700000000, 0.0001990200000000 ] - [ 0.0000916400000000, 0.0004862700000000, -0.0001990200000000 ] - [ 0.0058104200000000, 0.0020912000000000, 0.0000000000000000 ] - [ -0.0001530200000000, -0.0006708300000000, 0.0000000000000000 ] - [ 0.0011160200000000, -0.0001877100000000, -0.0000456000000000 ] - [ 0.0011160200000000, -0.0001877100000000, 0.0000456000000000 ] - [ 0.0011682800000000, -0.0000359400000000, 0.0000000000000000 ] - [ 0.0003202200000000, 0.0006305600000000, 0.0000000000000000 ] - [ -0.0018137500000000, 0.0000813500000000, 0.0000000000000000 ] - [ -0.0002810500000000, 0.0007074200000000, 0.0000000000000000 ] - [ -0.0005755400000000, -0.0007674900000000, -0.0001558700000000 ] - [ -0.0005755400000000, -0.0007674900000000, 0.0001558700000000 ] - [ -0.0007693100000000, -0.0015117700000000, 0.0000000000000000 ] - [ 0.0001320100000000, -0.0007784600000000, 0.0000000000000000 ] - [ -0.0007744700000000, 0.0015002100000000, 0.0002380400000000 ] - [ -0.0007744700000000, 0.0015002100000000, -0.0002380400000000 ]- atom: 51 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000671700000000, -0.0023303600000000, 0.0004069000000000 ] - [ 0.0002260000000000, -0.0011685800000000, 0.0002888600000000 ] - [ -0.0042897400000000, -0.0015538400000000, 0.0021896500000000 ] - [ -0.0002251800000000, 0.0008943300000000, 0.0000948400000000 ] - [ 0.0000671700000000, -0.0023303600000000, -0.0004069000000000 ] - [ 0.0002260000000000, -0.0011685800000000, -0.0002888600000000 ] - [ -0.0000865500000000, -0.0026056900000000, -0.0001691700000000 ] - [ -0.0001613900000000, -0.0011322200000000, 0.0002489000000000 ] - [ -0.0000865500000000, -0.0026056900000000, 0.0001691700000000 ] - [ -0.0001613900000000, -0.0011322200000000, -0.0002489000000000 ] - [ 0.0010498000000000, 0.0012532900000000, -0.0005244900000000 ] - [ 0.0001775500000000, 0.0009171000000000, 0.0004624800000000 ] - [ 0.0010498000000000, 0.0012532900000000, 0.0005244900000000 ] - [ 0.0001775500000000, 0.0009171000000000, -0.0004624800000000 ] - [ -0.0042897400000000, -0.0015538400000000, -0.0021896500000000 ] - [ -0.0002251800000000, 0.0008943300000000, -0.0000948400000000 ] - [ -0.0003144700000000, 0.0035304600000000, -0.0020340500000000 ] - [ 0.0002625300000000, -0.0007143100000000, 0.0004123300000000 ] - [ 0.0008358900000000, -0.0016322200000000, -0.0005665400000000 ] - [ -0.0003633300000000, 0.0007670100000000, -0.0001533100000000 ] - [ -0.0003144700000000, 0.0035304600000000, 0.0020340500000000 ] - [ 0.0002625300000000, -0.0007143100000000, -0.0004123300000000 ] - [ -0.0011902900000000, 0.0043321600000000, 0.0008382800000000 ] - [ -0.0001800000000000, -0.0005217200000000, 0.0002123700000000 ] - [ -0.0011902900000000, 0.0043321600000000, -0.0008382800000000 ] - [ -0.0001800000000000, -0.0005217200000000, -0.0002123700000000 ] - [ 0.0007679200000000, 0.0006179700000000, -0.0001894700000000 ] - [ 0.0002933600000000, 0.0009729900000000, 0.0002719300000000 ] - [ 0.0007679200000000, 0.0006179700000000, 0.0001894700000000 ] - [ 0.0002933600000000, 0.0009729900000000, -0.0002719300000000 ] - [ 0.0008358900000000, -0.0016322200000000, 0.0005665400000000 ] - [ -0.0003633300000000, 0.0007670100000000, 0.0001533100000000 ] - [ 0.0018376500000000, -0.0014805900000000, 0.0000000000000000 ] - [ 0.0002089100000000, 0.0008374400000000, 0.0000000000000000 ] - [ 0.0011220800000000, -0.0002507700000000, 0.0007955200000000 ] - [ 0.0011220800000000, -0.0002507700000000, -0.0007955200000000 ] - [ 0.1562205200000000, 0.2256192700000000, 0.0000000000000000 ] - [ 0.0002777500000000, -0.0006053900000000, 0.0000000000000000 ] - [ 0.0014247400000000, -0.0005926400000000, 0.0008775700000000 ] - [ 0.0014247400000000, -0.0005926400000000, -0.0008775700000000 ] - [ -0.0012355400000000, 0.0018747800000000, 0.0014246000000000 ] - [ -0.0012355400000000, 0.0018747800000000, -0.0014246000000000 ] - [ -0.0011829600000000, -0.0021987200000000, 0.0000000000000000 ] - [ -0.0000723300000000, -0.0010673600000000, 0.0000000000000000 ] - [ -0.0014055000000000, -0.0016615000000000, -0.0015865700000000 ] - [ -0.0014055000000000, -0.0016615000000000, 0.0015865700000000 ] - [ -0.0028349100000000, 0.0030401500000000, 0.0000000000000000 ] - [ -0.0001840000000000, 0.0010037700000000, 0.0000000000000000 ] - [ -0.0003832600000000, 0.0018041500000000, -0.0006785800000000 ] - [ 0.0001019000000000, 0.0004452700000000, -0.0001373800000000 ] - [ -0.2056981600000000, -0.2689790200000000, 0.0000000000000000 ] - [ -0.0001780100000000, -0.0002880900000000, 0.0000000000000000 ] - [ -0.0003832600000000, 0.0018041500000000, 0.0006785800000000 ] - [ 0.0001019000000000, 0.0004452700000000, 0.0001373800000000 ] - [ 0.0189010700000000, 0.0019740600000000, -0.0103117400000000 ] - [ -0.0002329900000000, -0.0003576800000000, 0.0000093000000000 ] - [ -0.0012897200000000, 0.0012803800000000, 0.0007988000000000 ] - [ -0.0012897200000000, 0.0012803800000000, -0.0007988000000000 ] - [ -0.0003437900000000, -0.0004356100000000, -0.0004902200000000 ] - [ -0.0003437900000000, -0.0004356100000000, 0.0004902200000000 ] - [ 0.0189010700000000, 0.0019740600000000, 0.0103117400000000 ] - [ -0.0002329900000000, -0.0003576800000000, -0.0000093000000000 ] - [ -0.0007686300000000, -0.0019146500000000, 0.0001467100000000 ] - [ -0.0001204000000000, -0.0003776100000000, 0.0005133100000000 ] - [ -0.0008463400000000, 0.0009153600000000, 0.0005499200000000 ] - [ -0.0006233000000000, 0.0006486900000000, 0.0000647400000000 ] - [ -0.0008463400000000, 0.0009153600000000, -0.0005499200000000 ] - [ -0.0006233000000000, 0.0006486900000000, -0.0000647400000000 ] - [ -0.0007686300000000, -0.0019146500000000, -0.0001467100000000 ] - [ -0.0001204000000000, -0.0003776100000000, -0.0005133100000000 ] - [ -0.0006334700000000, 0.0008504400000000, 0.0000000000000000 ] - [ -0.0001766500000000, -0.0000102600000000, 0.0000000000000000 ] - [ 0.0013606300000000, -0.0007840100000000, 0.0016147600000000 ] - [ 0.0001027200000000, 0.0001193900000000, -0.0006156200000000 ] - [ 0.0012102200000000, 0.0009920600000000, -0.0001183100000000 ] - [ 0.0012102200000000, 0.0009920600000000, 0.0001183100000000 ] - [ 0.0013606300000000, -0.0007840100000000, -0.0016147600000000 ] - [ 0.0001027200000000, 0.0001193900000000, 0.0006156200000000 ] - [ 0.0013417100000000, 0.0019362000000000, -0.0010227000000000 ] - [ 0.0000974700000000, 0.0000081600000000, 0.0001990800000000 ] - [ 0.0029701800000000, -0.0012256300000000, 0.0000000000000000 ] - [ 0.0002305900000000, -0.0000975400000000, 0.0000000000000000 ] - [ 0.0000574000000000, 0.0005583400000000, 0.0000000000000000 ] - [ -0.0001199200000000, 0.0001026200000000, 0.0000000000000000 ] - [ 0.0013417100000000, 0.0019362000000000, 0.0010227000000000 ] - [ 0.0000974700000000, 0.0000081600000000, -0.0001990800000000 ] - [ 0.0004597600000000, 0.0005051000000000, -0.0002653500000000 ] - [ 0.0001518500000000, -0.0001991600000000, 0.0000727300000000 ] - [ 0.0013394000000000, -0.0018615500000000, -0.0011120600000000 ] - [ -0.0000257200000000, 0.0001132600000000, -0.0000892000000000 ] - [ 0.0013394000000000, -0.0018615500000000, 0.0011120600000000 ] - [ -0.0000257200000000, 0.0001132600000000, 0.0000892000000000 ] - [ 0.0004597600000000, 0.0005051000000000, 0.0002653500000000 ] - [ 0.0001518500000000, -0.0001991600000000, -0.0000727300000000 ] - [ 0.0001360800000000, -0.0002113500000000, -0.0005074200000000 ] - [ 0.0001360800000000, -0.0002113500000000, 0.0005074200000000 ] - [ -0.0002972500000000, 0.0011211200000000, -0.0001227700000000 ] - [ -0.0002972500000000, 0.0011211200000000, 0.0001227700000000 ] - [ 0.0135227000000000, 0.0311342800000000, 0.0000000000000000 ] - [ -0.0002458900000000, -0.0007534700000000, 0.0000000000000000 ] - [ -0.0002291500000000, -0.0011317400000000, -0.0001658300000000 ] - [ -0.0002291500000000, -0.0011317400000000, 0.0001658300000000 ] - [ -0.0007456900000000, 0.0024579500000000, 0.0000000000000000 ] - [ 0.0001539100000000, 0.0007682100000000, 0.0000000000000000 ] - [ 0.0001166000000000, 0.0001778600000000, 0.0000000000000000 ] - [ -0.0002214600000000, 0.0006420400000000, 0.0000000000000000 ] - [ -0.0001181800000000, -0.0004415800000000, 0.0001390800000000 ] - [ -0.0001181800000000, -0.0004415800000000, -0.0001390800000000 ] - [ 0.0009747100000000, 0.0001662400000000, 0.0000000000000000 ] - [ 0.0002955400000000, -0.0006055700000000, 0.0000000000000000 ] - [ 0.0010143600000000, -0.0001679500000000, -0.0001112300000000 ] - [ 0.0010143600000000, -0.0001679500000000, 0.0001112300000000 ]- atom: 51 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004119800000000, 0.0004866100000000, 0.0000584300000000 ] - [ 0.0002516200000000, -0.0006748000000000, 0.0001743100000000 ] - [ 0.0038306700000000, 0.0034032800000000, -0.0017323500000000 ] - [ -0.0002517500000000, 0.0009521200000000, 0.0003694100000000 ] - [ 0.0004119800000000, 0.0004866100000000, -0.0000584300000000 ] - [ 0.0002516200000000, -0.0006748000000000, -0.0001743100000000 ] - [ -0.0003919900000000, 0.0007683000000000, 0.0006335900000000 ] - [ -0.0003153900000000, -0.0007100900000000, 0.0002156900000000 ] - [ -0.0003919900000000, 0.0007683000000000, -0.0006335900000000 ] - [ -0.0003153900000000, -0.0007100900000000, -0.0002156900000000 ] - [ -0.0005677000000000, 0.0006008500000000, 0.0009820700000000 ] - [ 0.0002998200000000, 0.0009291900000000, 0.0000009200000000 ] - [ -0.0005677000000000, 0.0006008500000000, -0.0009820700000000 ] - [ 0.0002998200000000, 0.0009291900000000, -0.0000009200000000 ] - [ 0.0038306700000000, 0.0034032800000000, 0.0017323500000000 ] - [ -0.0002517500000000, 0.0009521200000000, -0.0003694100000000 ] - [ 0.0007944800000000, -0.0053850300000000, 0.0025007100000000 ] - [ 0.0002142600000000, -0.0011311000000000, 0.0000511300000000 ] - [ -0.0013110100000000, 0.0034518600000000, 0.0010425900000000 ] - [ -0.0001131100000000, 0.0010780900000000, 0.0006192100000000 ] - [ 0.0007944800000000, -0.0053850300000000, -0.0025007100000000 ] - [ 0.0002142600000000, -0.0011311000000000, -0.0000511300000000 ] - [ 0.0006554700000000, -0.0061624600000000, -0.0003967700000000 ] - [ -0.0002962100000000, -0.0013235700000000, 0.0002522400000000 ] - [ 0.0006554700000000, -0.0061624600000000, 0.0003967700000000 ] - [ -0.0002962100000000, -0.0013235700000000, -0.0002522400000000 ] - [ -0.0002910100000000, 0.0012269800000000, 0.0006544900000000 ] - [ 0.0001843100000000, 0.0008712600000000, 0.0001909700000000 ] - [ -0.0002910100000000, 0.0012269800000000, -0.0006544900000000 ] - [ 0.0001843100000000, 0.0008712600000000, -0.0001909700000000 ] - [ -0.0013110100000000, 0.0034518600000000, -0.0010425900000000 ] - [ -0.0001131100000000, 0.0010780900000000, -0.0006192100000000 ] - [ -0.0017915300000000, 0.0032602600000000, 0.0000000000000000 ] - [ -0.0001694000000000, 0.0009517500000000, 0.0000000000000000 ] - [ -0.0010744600000000, -0.0015430600000000, -0.0008095400000000 ] - [ -0.0010744600000000, -0.0015430600000000, 0.0008095400000000 ] - [ -0.1460624100000000, -0.2187923600000000, 0.0000000000000000 ] - [ -0.0003176900000000, -0.0011834200000000, 0.0000000000000000 ] - [ -0.0014662700000000, 0.0023831900000000, -0.0008772900000000 ] - [ -0.0014662700000000, 0.0023831900000000, 0.0008772900000000 ] - [ 0.0012778600000000, -0.0000822100000000, -0.0014305700000000 ] - [ 0.0012778600000000, -0.0000822100000000, 0.0014305700000000 ] - [ 0.0012266000000000, 0.0004069900000000, 0.0000000000000000 ] - [ 0.0001120600000000, -0.0007211400000000, 0.0000000000000000 ] - [ 0.0013712600000000, -0.0001243300000000, 0.0015912800000000 ] - [ 0.0013712600000000, -0.0001243300000000, -0.0015912800000000 ] - [ 0.0027941000000000, -0.0012533500000000, 0.0000000000000000 ] - [ 0.0001453000000000, 0.0007855500000000, 0.0000000000000000 ] - [ 0.0006344300000000, -0.0012486000000000, 0.0005120800000000 ] - [ 0.0001525500000000, 0.0001104800000000, -0.0000251400000000 ] - [ 0.1953400800000000, 0.2596661700000000, 0.0000000000000000 ] - [ 0.0003780900000000, 0.0002856100000000, 0.0000000000000000 ] - [ 0.0006344300000000, -0.0012486000000000, -0.0005120800000000 ] - [ 0.0001525500000000, 0.0001104800000000, 0.0000251400000000 ] - [ -0.0190617500000000, -0.0026651000000000, 0.0101291200000000 ] - [ -0.0000220900000000, -0.0001962300000000, -0.0001709500000000 ] - [ 0.0014952100000000, -0.0012792600000000, -0.0008030200000000 ] - [ 0.0014952100000000, -0.0012792600000000, 0.0008030200000000 ] - [ 0.0001443700000000, 0.0004333100000000, 0.0004910200000000 ] - [ 0.0001443700000000, 0.0004333100000000, -0.0004910200000000 ] - [ -0.0190617500000000, -0.0026651000000000, -0.0101291200000000 ] - [ -0.0000220900000000, -0.0001962300000000, 0.0001709500000000 ] - [ 0.0010185000000000, 0.0013485600000000, 0.0000347500000000 ] - [ 0.0003735200000000, -0.0001757200000000, -0.0003525400000000 ] - [ 0.0005910300000000, -0.0003623400000000, -0.0007084500000000 ] - [ 0.0003737000000000, -0.0000932100000000, -0.0002326200000000 ] - [ 0.0005910300000000, -0.0003623400000000, 0.0007084500000000 ] - [ 0.0003737000000000, -0.0000932100000000, 0.0002326200000000 ] - [ 0.0010185000000000, 0.0013485600000000, -0.0000347500000000 ] - [ 0.0003735200000000, -0.0001757200000000, 0.0003525400000000 ] - [ 0.0004334000000000, -0.0008508900000000, 0.0000000000000000 ] - [ -0.0000258200000000, 0.0000090000000000, 0.0000000000000000 ] - [ -0.0011162300000000, 0.0013393300000000, -0.0017920800000000 ] - [ 0.0001542000000000, 0.0004354200000000, 0.0004584900000000 ] - [ -0.0010155800000000, -0.0010004800000000, 0.0001183800000000 ] - [ -0.0010155800000000, -0.0010004800000000, -0.0001183800000000 ] - [ -0.0011162300000000, 0.0013393300000000, 0.0017920800000000 ] - [ 0.0001542000000000, 0.0004354200000000, -0.0004584900000000 ] - [ -0.0016031400000000, -0.0024960800000000, 0.0008634900000000 ] - [ -0.0003514700000000, -0.0005637900000000, -0.0003641600000000 ] - [ -0.0027742100000000, 0.0012292100000000, 0.0000000000000000 ] - [ -0.0000268600000000, 0.0000958100000000, 0.0000000000000000 ] - [ -0.0002560500000000, -0.0005651300000000, 0.0000000000000000 ] - [ -0.0000824300000000, -0.0001006800000000, 0.0000000000000000 ] - [ -0.0016031400000000, -0.0024960800000000, -0.0008634900000000 ] - [ -0.0003514700000000, -0.0005637900000000, 0.0003641600000000 ] - [ -0.0002038800000000, -0.0010619100000000, 0.0004276400000000 ] - [ 0.0001009000000000, -0.0003555900000000, 0.0000924400000000 ] - [ -0.0015911200000000, 0.0024215100000000, 0.0009532300000000 ] - [ -0.0002285700000000, 0.0004428300000000, -0.0000728000000000 ] - [ -0.0015911200000000, 0.0024215100000000, -0.0009532300000000 ] - [ -0.0002285700000000, 0.0004428300000000, 0.0000728000000000 ] - [ -0.0002038800000000, -0.0010619100000000, -0.0004276400000000 ] - [ 0.0001009000000000, -0.0003555900000000, -0.0000924400000000 ] - [ -0.0003393900000000, 0.0002100800000000, 0.0005074300000000 ] - [ -0.0003393900000000, 0.0002100800000000, -0.0005074300000000 ] - [ -0.0001560100000000, 0.0002649400000000, 0.0001221700000000 ] - [ -0.0001560100000000, 0.0002649400000000, -0.0001221700000000 ] - [ -0.0137403600000000, -0.0315032900000000, 0.0000000000000000 ] - [ -0.0002046100000000, -0.0006366000000000, 0.0000000000000000 ] - [ 0.0006798200000000, -0.0002584400000000, 0.0001675200000000 ] - [ 0.0006798200000000, -0.0002584400000000, -0.0001675200000000 ] - [ 0.0011970600000000, -0.0010633500000000, 0.0000000000000000 ] - [ 0.0003011500000000, 0.0006173200000000, 0.0000000000000000 ] - [ -0.0005705200000000, 0.0012095800000000, 0.0000000000000000 ] - [ -0.0002316400000000, 0.0007448900000000, 0.0000000000000000 ] - [ -0.0003348800000000, -0.0009466200000000, -0.0001401000000000 ] - [ -0.0003348800000000, -0.0009466200000000, 0.0001401000000000 ] - [ -0.0005234100000000, -0.0015548000000000, 0.0000000000000000 ] - [ 0.0001566700000000, -0.0007832800000000, 0.0000000000000000 ] - [ -0.0005607200000000, 0.0015549400000000, 0.0001127000000000 ] - [ -0.0005607200000000, 0.0015549400000000, -0.0001127000000000 ]- atom: 51 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002184300000000, -0.0008040400000000, 0.0013168100000000 ] - [ 0.0002262600000000, -0.0009712500000000, -0.0004615500000000 ] - [ 0.0041759800000000, 0.0036150700000000, -0.0004306600000000 ] - [ -0.0002499900000000, 0.0009334200000000, -0.0005261000000000 ] - [ 0.0002581700000000, -0.0010332100000000, 0.0008531900000000 ] - [ 0.0002515600000000, -0.0008717300000000, -0.0009248800000000 ] - [ 0.0000441000000000, -0.0018635000000000, 0.0005343100000000 ] - [ -0.0002417500000000, -0.0009770500000000, -0.0004246400000000 ] - [ -0.0005199800000000, 0.0000303300000000, 0.0000654100000000 ] - [ -0.0002350600000000, -0.0008651400000000, -0.0008891500000000 ] - [ 0.0011272000000000, -0.0001588100000000, 0.0004554200000000 ] - [ 0.0000429400000000, 0.0011999000000000, -0.0004964200000000 ] - [ -0.0006465900000000, 0.0019964700000000, -0.0000144600000000 ] - [ 0.0004374200000000, 0.0006440300000000, -0.0009600600000000 ] - [ -0.0046234800000000, -0.0017593000000000, -0.0008908400000000 ] - [ -0.0002275400000000, 0.0009127400000000, -0.0009911500000000 ] - [ -0.0008250100000000, 0.0010740300000000, -0.0013504400000000 ] - [ 0.0003207800000000, -0.0010435400000000, -0.0006041100000000 ] - [ -0.0018017800000000, 0.0044492400000000, 0.0009202600000000 ] - [ -0.0002601000000000, 0.0008000900000000, -0.0005491300000000 ] - [ 0.0013154600000000, -0.0029481600000000, -0.0018458700000000 ] - [ 0.0001554000000000, -0.0008012500000000, -0.0010676100000000 ] - [ 0.0018053700000000, 0.0054632800000000, 0.0095318600000000 ] - [ -0.0001959200000000, -0.0009835300000000, -0.0007237300000000 ] - [ -0.0026055100000000, -0.0075632100000000, 0.0094408900000000 ] - [ -0.0002796500000000, -0.0008601100000000, -0.0011869100000000 ] - [ 0.0000970300000000, -0.0001537900000000, 0.0015074600000000 ] - [ 0.0002443600000000, 0.0010727700000000, -0.0004556200000000 ] - [ 0.0003799600000000, 0.0019942300000000, 0.0010406400000000 ] - [ 0.0002338000000000, 0.0007710900000000, -0.0009190700000000 ] - [ 0.0013070100000000, -0.0025958700000000, 0.0004498600000000 ] - [ -0.0002169600000000, 0.0010456100000000, -0.0010151800000000 ] - [ 0.0000098600000000, 0.0008990500000000, 0.0048907600000000 ] - [ 0.0000188100000000, 0.0008950800000000, -0.0021049700000000 ] - [ 0.0017625000000000, -0.0014270300000000, -0.0041624000000000 ] - [ -0.0017550200000000, -0.0003534900000000, -0.0041775100000000 ] - [ -0.0007605400000000, -0.0016757900000000, 0.0549101000000000 ] - [ -0.0000204600000000, -0.0008952700000000, -0.0021517700000000 ] - [ 0.0007495500000000, 0.0000530900000000, -0.0008005500000000 ] - [ -0.0007961700000000, 0.0017448300000000, -0.0007928000000000 ] - [ -0.0000296500000000, 0.0018782600000000, -0.0021208400000000 ] - [ 0.0000775000000000, -0.0000900500000000, -0.0021093800000000 ] - [ 0.0000249700000000, -0.0008914100000000, 0.0042689900000000 ] - [ 0.0000197400000000, -0.0008948000000000, -0.0020044800000000 ] - [ -0.0003424600000000, -0.0008726300000000, -0.0020061300000000 ] - [ 0.0003145200000000, -0.0009149100000000, -0.0020155500000000 ] - [ -0.0000091100000000, 0.0008909600000000, 0.0091609200000000 ] - [ -0.0000181100000000, 0.0008950500000000, -0.0022547000000000 ] - [ -0.0010528200000000, 0.0010287700000000, -0.0025951300000000 ] - [ 0.0006335800000000, 0.0001868600000000, 0.0010652300000000 ] - [ 0.0010407100000000, 0.0009610300000000, -0.0787758000000000 ] - [ 0.0001006400000000, -0.0000006500000000, 0.0011342300000000 ] - [ 0.0013105900000000, -0.0004797100000000, -0.0024337500000000 ] - [ -0.0003790500000000, 0.0003677100000000, 0.0012279000000000 ] - [ -0.0259897000000000, -0.0178095800000000, 0.0052078200000000 ] - [ -0.0006079700000000, -0.0002798200000000, 0.0010937000000000 ] - [ -0.0006067700000000, 0.0007980200000000, 0.0010256400000000 ] - [ 0.0008165900000000, -0.0008032900000000, 0.0010295600000000 ] - [ -0.0006325800000000, 0.0004854400000000, 0.0009859800000000 ] - [ 0.0004442000000000, -0.0004939900000000, 0.0009819100000000 ] - [ 0.0259140200000000, 0.0173539000000000, 0.0053515600000000 ] - [ 0.0003536600000000, -0.0002737200000000, 0.0012551600000000 ] - [ -0.0002570600000000, -0.0019369200000000, 0.0041923000000000 ] - [ -0.0003642600000000, -0.0004167200000000, 0.0021018400000000 ] - [ -0.0002269000000000, 0.0001493800000000, 0.0001598800000000 ] - [ -0.0007226700000000, 0.0004724900000000, 0.0007241100000000 ] - [ -0.0000249900000000, 0.0004056300000000, 0.0003242500000000 ] - [ 0.0004743600000000, 0.0000812700000000, 0.0008910300000000 ] - [ 0.0005174200000000, 0.0014270300000000, 0.0040908400000000 ] - [ 0.0006179500000000, -0.0001402400000000, 0.0019268900000000 ] - [ -0.0000989700000000, -0.0000011700000000, -0.0020252100000000 ] - [ -0.0001012700000000, -0.0000016100000000, 0.0009486700000000 ] - [ 0.0011425300000000, 0.0005093400000000, 0.0013554000000000 ] - [ 0.0005821600000000, 0.0000854600000000, 0.0010839800000000 ] - [ 0.0003809800000000, 0.0001175600000000, 0.0009135400000000 ] - [ -0.0001898100000000, -0.0001276600000000, 0.0009137400000000 ] - [ -0.0009061800000000, 0.0000475000000000, 0.0015399100000000 ] - [ -0.0003246800000000, 0.0004693400000000, 0.0012384900000000 ] - [ -0.0012561700000000, -0.0018429200000000, 0.0009504600000000 ] - [ -0.0005124700000000, -0.0002319200000000, 0.0008547000000000 ] - [ 0.0000913800000000, 0.0000071800000000, -0.0037875500000000 ] - [ 0.0001015600000000, -0.0000013200000000, 0.0009967100000000 ] - [ -0.0000995200000000, -0.0000045600000000, -0.0017391700000000 ] - [ -0.0001011300000000, 0.0000011400000000, 0.0009220700000000 ] - [ 0.0009910800000000, 0.0012743400000000, 0.0011058900000000 ] - [ 0.0002583800000000, -0.0003234000000000, 0.0010205500000000 ] - [ 0.0011181000000000, -0.0002598700000000, -0.0021268500000000 ] - [ -0.0003474400000000, -0.0002540000000000, 0.0011639700000000 ] - [ 0.0036808300000000, -0.0012127600000000, -0.0038668500000000 ] - [ -0.0006888200000000, 0.0003608400000000, 0.0011227200000000 ] - [ -0.0039651800000000, 0.0017891900000000, -0.0037171000000000 ] - [ 0.0004335000000000, 0.0001949800000000, 0.0012841600000000 ] - [ -0.0008659700000000, -0.0002952300000000, -0.0022910800000000 ] - [ 0.0005993100000000, -0.0003004200000000, 0.0009980100000000 ] - [ -0.0003632200000000, -0.0005049100000000, 0.0006498600000000 ] - [ 0.0001578500000000, 0.0005047900000000, 0.0006460700000000 ] - [ -0.0002548900000000, 0.0008797600000000, 0.0001403300000000 ] - [ -0.0001989800000000, 0.0005020900000000, 0.0001393100000000 ] - [ -0.0002657600000000, -0.0007609000000000, -0.0085077800000000 ] - [ -0.0002265500000000, -0.0006919500000000, 0.0003666300000000 ] - [ -0.0001711100000000, -0.0009674500000000, 0.0005940200000000 ] - [ 0.0006349500000000, -0.0004131800000000, 0.0005960600000000 ] - [ 0.0002310000000000, 0.0006876700000000, -0.0008622600000000 ] - [ 0.0002283900000000, 0.0006911600000000, 0.0003590000000000 ] - [ -0.0002301600000000, 0.0006913800000000, -0.0012510100000000 ] - [ -0.0002272600000000, 0.0006920100000000, 0.0003771400000000 ] - [ -0.0002370700000000, -0.0005644700000000, 0.0002489800000000 ] - [ -0.0002185200000000, -0.0008201800000000, 0.0002496800000000 ] - [ 0.0002245400000000, -0.0006950600000000, -0.0008645000000000 ] - [ 0.0002271300000000, -0.0006924400000000, 0.0003528500000000 ] - [ 0.0004495300000000, 0.0003254700000000, 0.0005122400000000 ] - [ 0.0000011600000000, 0.0010635200000000, 0.0005108500000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0009529800000000, -0.0005189200000000, 0.0018183100000000 ] - [ 0.0002228500000000, -0.0008680100000000, 0.0001413300000000 ] - [ -0.0002428700000000, 0.0010561700000000, 0.0001670200000000 ] - [ -0.0002766800000000, 0.0009214300000000, 0.0002217800000000 ] - [ 0.0002228500000000, -0.0008680100000000, -0.0001413300000000 ] - [ -0.0009529800000000, -0.0005189200000000, -0.0018183100000000 ] - [ -0.0002368100000000, -0.0008606400000000, 0.0001869400000000 ] - [ -0.0020797400000000, 0.0011944700000000, 0.0008008200000000 ] - [ -0.0020797400000000, 0.0011944700000000, -0.0008008200000000 ] - [ -0.0002368100000000, -0.0008606400000000, -0.0001869400000000 ] - [ 0.0002372700000000, 0.0008734400000000, 0.0002798000000000 ] - [ 0.0001497800000000, -0.0000797000000000, 0.0004867900000000 ] - [ 0.0001497800000000, -0.0000797000000000, -0.0004867900000000 ] - [ 0.0002372700000000, 0.0008734400000000, -0.0002798000000000 ] - [ -0.0002766800000000, 0.0009214300000000, -0.0002217800000000 ] - [ -0.0002428700000000, 0.0010561700000000, -0.0001670200000000 ] - [ 0.0002403600000000, -0.0010053500000000, 0.0001946900000000 ] - [ 0.0005615200000000, -0.0019058600000000, -0.0004269000000000 ] - [ -0.0002311300000000, 0.0009612000000000, 0.0002667400000000 ] - [ -0.0005187100000000, 0.0018659200000000, -0.0006354300000000 ] - [ 0.0005615200000000, -0.0019058600000000, 0.0004269000000000 ] - [ 0.0002403600000000, -0.0010053500000000, -0.0001946900000000 ] - [ -0.0000667500000000, -0.0009114900000000, 0.0003923500000000 ] - [ -0.0001936000000000, -0.0009479100000000, 0.0002102000000000 ] - [ -0.0001936000000000, -0.0009479100000000, -0.0002102000000000 ] - [ -0.0000667500000000, -0.0009114900000000, -0.0003923500000000 ] - [ -0.0009970400000000, -0.0020047800000000, -0.0032823600000000 ] - [ 0.0002136600000000, 0.0009561000000000, 0.0003801000000000 ] - [ 0.0002136600000000, 0.0009561000000000, -0.0003801000000000 ] - [ -0.0009970400000000, -0.0020047800000000, 0.0032823600000000 ] - [ -0.0005187100000000, 0.0018659200000000, 0.0006354300000000 ] - [ -0.0002311300000000, 0.0009612000000000, -0.0002667400000000 ] - [ 0.0018269600000000, 0.0016261400000000, 0.0010488600000000 ] - [ 0.0018269600000000, 0.0016261400000000, -0.0010488600000000 ] - [ 0.0006879400000000, -0.0027364600000000, 0.0000000000000000 ] - [ 0.0001485800000000, -0.0009713000000000, 0.0000000000000000 ] - [ 0.0007102100000000, -0.0010181800000000, -0.0005319500000000 ] - [ 0.0007102100000000, -0.0010181800000000, 0.0005319500000000 ] - [ 0.0893284600000000, 0.0852703100000000, 0.0000000000000000 ] - [ 0.0001463300000000, 0.0009122200000000, 0.0000000000000000 ] - [ -0.0014490000000000, 0.0002581700000000, 0.0000000000000000 ] - [ -0.0001132600000000, 0.0008406700000000, 0.0000000000000000 ] - [ -0.0013673400000000, -0.0004339300000000, -0.0013232300000000 ] - [ -0.0013673400000000, -0.0004339300000000, 0.0013232300000000 ] - [ -0.0039604200000000, -0.0008191500000000, 0.0000000000000000 ] - [ -0.0001528900000000, -0.0008772700000000, 0.0000000000000000 ] - [ -0.0007649500000000, 0.0008273300000000, 0.0007105100000000 ] - [ -0.0007649500000000, 0.0008273300000000, -0.0007105100000000 ] - [ -0.0006151600000000, -0.0001883400000000, -0.0012410600000000 ] - [ -0.0001029500000000, 0.0001123200000000, 0.0002149900000000 ] - [ -0.0002174000000000, -0.0000746300000000, -0.0000296900000000 ] - [ -0.0002174000000000, -0.0000746300000000, 0.0000296900000000 ] - [ -0.0001029500000000, 0.0001123200000000, -0.0002149900000000 ] - [ -0.0006151600000000, -0.0001883400000000, 0.0012410600000000 ] - [ -0.0005610000000000, 0.0002021500000000, 0.0004131400000000 ] - [ -0.0002175400000000, -0.0002667600000000, -0.0001489400000000 ] - [ -0.0059891800000000, -0.0137356000000000, 0.0000000000000000 ] - [ 0.0000312500000000, 0.0000207300000000, 0.0000000000000000 ] - [ -0.0010383900000000, 0.0009660600000000, 0.0000000000000000 ] - [ -0.0001927300000000, 0.0000708600000000, 0.0000000000000000 ] - [ -0.0002175400000000, -0.0002667600000000, 0.0001489400000000 ] - [ -0.0005610000000000, 0.0002021500000000, -0.0004131400000000 ] - [ -0.0001891200000000, 0.0002228600000000, 0.0002009200000000 ] - [ 0.0000714600000000, -0.0002463100000000, 0.0001101300000000 ] - [ -0.0001807500000000, 0.0002262300000000, -0.0000366300000000 ] - [ 0.0122764900000000, 0.0214044000000000, -0.0149561500000000 ] - [ 0.0122764900000000, 0.0214044000000000, 0.0149561500000000 ] - [ -0.0001807500000000, 0.0002262300000000, 0.0000366300000000 ] - [ 0.0000714600000000, -0.0002463100000000, -0.0001101300000000 ] - [ -0.0001891200000000, 0.0002228600000000, -0.0002009200000000 ] - [ -0.0009906000000000, -0.0004530500000000, 0.0004043100000000 ] - [ -0.0009906000000000, -0.0004530500000000, -0.0004043100000000 ] - [ 0.0001875700000000, 0.0003133300000000, -0.0000543900000000 ] - [ 0.0007423400000000, 0.0006728400000000, 0.0003674200000000 ] - [ 0.0016819800000000, 0.0003402400000000, 0.0000000000000000 ] - [ 0.0001548500000000, 0.0000006100000000, 0.0000000000000000 ] - [ 0.0007423400000000, 0.0006728400000000, -0.0003674200000000 ] - [ 0.0001875700000000, 0.0003133300000000, 0.0000543900000000 ] - [ -0.0000765600000000, -0.0003181200000000, -0.0001105100000000 ] - [ 0.0012511900000000, -0.0006832100000000, -0.0001744100000000 ] - [ 0.0004497000000000, -0.0001061200000000, -0.0000102300000000 ] - [ 0.0004497000000000, -0.0001061200000000, 0.0000102300000000 ] - [ 0.0008992300000000, -0.0007874600000000, -0.0002213600000000 ] - [ 0.0008992300000000, -0.0007874600000000, 0.0002213600000000 ] - [ 0.0012511900000000, -0.0006832100000000, 0.0001744100000000 ] - [ -0.0000765600000000, -0.0003181200000000, 0.0001105100000000 ] - [ 0.0003338800000000, -0.0004453300000000, 0.0003444400000000 ] - [ 0.0016014100000000, -0.0005645300000000, -0.0013367000000000 ] - [ 0.0003002000000000, 0.0007530700000000, -0.0006755100000000 ] - [ -0.0000590700000000, 0.0002766900000000, 0.0000667500000000 ] - [ -0.0000590700000000, 0.0002766900000000, -0.0000667500000000 ] - [ 0.0003002000000000, 0.0007530700000000, 0.0006755100000000 ] - [ 0.0016014100000000, -0.0005645300000000, 0.0013367000000000 ] - [ 0.0003338800000000, -0.0004453300000000, -0.0003444400000000 ] - [ 0.0008914700000000, 0.0007474100000000, 0.0000000000000000 ] - [ -0.0000080000000000, 0.0000691800000000, 0.0000000000000000 ] - [ -0.1038707100000000, -0.1102933900000000, 0.0000000000000000 ] - [ -0.0002771600000000, 0.0006654500000000, 0.0000000000000000 ] - [ -0.0004915700000000, -0.0004775700000000, 0.0000481500000000 ] - [ -0.0004915700000000, -0.0004775700000000, -0.0000481500000000 ] - [ 0.0002091400000000, 0.0001357200000000, 0.0000000000000000 ] - [ 0.0002039600000000, -0.0006947900000000, 0.0000000000000000 ] - [ -0.0000445200000000, 0.0006366100000000, -0.0001089700000000 ] - [ -0.0000445200000000, 0.0006366100000000, 0.0001089700000000 ] - [ 0.0000446300000000, 0.0009091100000000, -0.0000745600000000 ] - [ 0.0000446300000000, 0.0009091100000000, 0.0000745600000000 ] - [ 0.0006943000000000, -0.0012602900000000, 0.0000000000000000 ] - [ -0.0001777000000000, -0.0007398700000000, 0.0000000000000000 ] - [ 0.0005223100000000, -0.0006727500000000, 0.0001634000000000 ] - [ 0.0005223100000000, -0.0006727500000000, -0.0001634000000000 ] - [ 0.0004694500000000, 0.0007721300000000, 0.0000000000000000 ] - [ 0.0002453700000000, 0.0007126300000000, 0.0000000000000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0014426000000000, -0.0013356700000000, -0.0013783800000000 ] - [ 0.0002504300000000, -0.0009809400000000, 0.0003252500000000 ] - [ -0.0002278000000000, 0.0007877100000000, 0.0002986900000000 ] - [ -0.0001939900000000, 0.0009270400000000, 0.0002426200000000 ] - [ 0.0002504300000000, -0.0009809400000000, -0.0003252500000000 ] - [ 0.0014426000000000, -0.0013356700000000, 0.0013783800000000 ] - [ -0.0002338800000000, -0.0009874400000000, 0.0002777200000000 ] - [ 0.0016335100000000, -0.0030482400000000, -0.0003501600000000 ] - [ 0.0016335100000000, -0.0030482400000000, 0.0003501600000000 ] - [ -0.0002338800000000, -0.0009874400000000, -0.0002777200000000 ] - [ 0.0002365500000000, 0.0009759900000000, 0.0001849300000000 ] - [ 0.0003240500000000, 0.0019406000000000, -0.0000241300000000 ] - [ 0.0003240500000000, 0.0019406000000000, 0.0000241300000000 ] - [ 0.0002365500000000, 0.0009759900000000, -0.0001849300000000 ] - [ -0.0001939900000000, 0.0009270400000000, -0.0002426200000000 ] - [ -0.0002278000000000, 0.0007877100000000, -0.0002986900000000 ] - [ 0.0002336700000000, -0.0008427200000000, 0.0002703200000000 ] - [ -0.0000865000000000, 0.0000621500000000, 0.0008916400000000 ] - [ -0.0002396300000000, 0.0008860800000000, 0.0001980800000000 ] - [ 0.0000200700000000, -0.0000249400000000, 0.0010741300000000 ] - [ -0.0000865000000000, 0.0000621500000000, -0.0008916400000000 ] - [ 0.0002336700000000, -0.0008427200000000, -0.0002703200000000 ] - [ -0.0004030400000000, -0.0009272500000000, 0.0000715000000000 ] - [ -0.0002777600000000, -0.0008997100000000, 0.0002538900000000 ] - [ -0.0002777600000000, -0.0008997100000000, -0.0002538900000000 ] - [ -0.0004030400000000, -0.0009272500000000, -0.0000715000000000 ] - [ 0.0014648400000000, 0.0038378500000000, 0.0037423300000000 ] - [ 0.0002602400000000, 0.0008917000000000, 0.0000849000000000 ] - [ 0.0002602400000000, 0.0008917000000000, -0.0000849000000000 ] - [ 0.0014648400000000, 0.0038378500000000, -0.0037423300000000 ] - [ 0.0000200700000000, -0.0000249400000000, -0.0010741300000000 ] - [ -0.0002396300000000, 0.0008860800000000, -0.0001980800000000 ] - [ -0.0017982500000000, 0.0001779000000000, -0.0010488900000000 ] - [ -0.0017982500000000, 0.0001779000000000, 0.0010488900000000 ] - [ -0.0006619400000000, 0.0009412300000000, 0.0000000000000000 ] - [ -0.0001175900000000, -0.0008317900000000, 0.0000000000000000 ] - [ -0.0007407600000000, -0.0007797600000000, 0.0005337400000000 ] - [ -0.0007407600000000, -0.0007797600000000, -0.0005337400000000 ] - [ -0.0883997800000000, -0.0801213800000000, 0.0000000000000000 ] - [ -0.0001745800000000, 0.0008897900000000, 0.0000000000000000 ] - [ 0.0014891200000000, 0.0015549700000000, 0.0000000000000000 ] - [ 0.0001453200000000, 0.0009621000000000, 0.0000000000000000 ] - [ 0.0014053000000000, -0.0013752400000000, 0.0013266500000000 ] - [ 0.0014053000000000, -0.0013752400000000, -0.0013266500000000 ] - [ 0.0039662800000000, -0.0009814100000000, 0.0000000000000000 ] - [ 0.0001243400000000, -0.0009272200000000, 0.0000000000000000 ] - [ 0.0007398100000000, 0.0009738100000000, -0.0007128700000000 ] - [ 0.0007398100000000, 0.0009738100000000, 0.0007128700000000 ] - [ 0.0008754300000000, 0.0007500300000000, 0.0010794400000000 ] - [ 0.0003601800000000, 0.0004422300000000, -0.0003769200000000 ] - [ 0.0004131500000000, 0.0000633700000000, 0.0000276600000000 ] - [ 0.0004131500000000, 0.0000633700000000, -0.0000276600000000 ] - [ 0.0003601800000000, 0.0004422300000000, 0.0003769200000000 ] - [ 0.0008754300000000, 0.0007500300000000, -0.0010794400000000 ] - [ 0.0003066900000000, -0.0007562100000000, -0.0005733100000000 ] - [ -0.0000375700000000, -0.0002886400000000, -0.0000111500000000 ] - [ 0.0061973500000000, 0.0135257300000000, 0.0000000000000000 ] - [ 0.0001672500000000, -0.0000136700000000, 0.0000000000000000 ] - [ 0.0008478600000000, -0.0009797900000000, 0.0000000000000000 ] - [ -0.0000013400000000, -0.0000790300000000, 0.0000000000000000 ] - [ -0.0000375700000000, -0.0002886400000000, 0.0000111500000000 ] - [ 0.0003066900000000, -0.0007562100000000, 0.0005733100000000 ] - [ 0.0004490800000000, -0.0007839900000000, -0.0000401700000000 ] - [ 0.0001856400000000, -0.0003087200000000, 0.0000519100000000 ] - [ -0.0000731400000000, 0.0003282900000000, -0.0001245800000000 ] - [ -0.0124098600000000, -0.0205100400000000, 0.0145097700000000 ] - [ -0.0124098600000000, -0.0205100400000000, -0.0145097700000000 ] - [ -0.0000731400000000, 0.0003282900000000, 0.0001245800000000 ] - [ 0.0001856400000000, -0.0003087200000000, -0.0000519100000000 ] - [ 0.0004490800000000, -0.0007839900000000, 0.0000401700000000 ] - [ 0.0007948900000000, 0.0004594900000000, -0.0004018300000000 ] - [ 0.0007948900000000, 0.0004594900000000, 0.0004018300000000 ] - [ 0.0000682800000000, 0.0002409700000000, -0.0001081300000000 ] - [ -0.0004888900000000, -0.0001185700000000, -0.0005324900000000 ] - [ -0.0014953500000000, -0.0003498300000000, 0.0000000000000000 ] - [ 0.0000390500000000, -0.0000126700000000, 0.0000000000000000 ] - [ -0.0004888900000000, -0.0001185700000000, 0.0005324900000000 ] - [ 0.0000682800000000, 0.0002409700000000, 0.0001081300000000 ] - [ -0.0001783700000000, -0.0002353800000000, -0.0000496500000000 ] - [ -0.0015164900000000, 0.0001420100000000, 0.0000096700000000 ] - [ -0.0002537500000000, 0.0001144900000000, 0.0000088000000000 ] - [ -0.0002537500000000, 0.0001144900000000, -0.0000088000000000 ] - [ -0.0010992300000000, 0.0007851100000000, 0.0002263900000000 ] - [ -0.0010992300000000, 0.0007851100000000, -0.0002263900000000 ] - [ -0.0015164900000000, 0.0001420100000000, -0.0000096700000000 ] - [ -0.0001783700000000, -0.0002353800000000, 0.0000496500000000 ] - [ -0.0000795400000000, -0.0001074500000000, -0.0001809300000000 ] - [ -0.0013435100000000, 0.0000090100000000, 0.0014976900000000 ] - [ -0.0005554100000000, -0.0002093200000000, 0.0005193400000000 ] - [ -0.0001950300000000, 0.0002778000000000, -0.0002295100000000 ] - [ -0.0001950300000000, 0.0002778000000000, 0.0002295100000000 ] - [ -0.0005554100000000, -0.0002093200000000, -0.0005193400000000 ] - [ -0.0013435100000000, 0.0000090100000000, -0.0014976900000000 ] - [ -0.0000795400000000, -0.0001074500000000, 0.0001809300000000 ] - [ -0.0010931400000000, -0.0007466400000000, 0.0000000000000000 ] - [ -0.0001898800000000, -0.0000652900000000, 0.0000000000000000 ] - [ 0.1020567400000000, 0.1079244600000000, 0.0000000000000000 ] - [ -0.0001707100000000, 0.0007412200000000, 0.0000000000000000 ] - [ 0.0000447900000000, -0.0009303600000000, -0.0000480500000000 ] - [ 0.0000447900000000, -0.0009303600000000, 0.0000480500000000 ] - [ 0.0002430800000000, -0.0015471800000000, 0.0000000000000000 ] - [ 0.0002463600000000, -0.0007133900000000, 0.0000000000000000 ] - [ 0.0004963700000000, 0.0007697400000000, 0.0001084600000000 ] - [ 0.0004963700000000, 0.0007697400000000, -0.0001084600000000 ] - [ -0.0004941800000000, 0.0004959700000000, 0.0000751700000000 ] - [ -0.0004941800000000, 0.0004959700000000, -0.0000751700000000 ] - [ -0.0011491300000000, -0.0001416800000000, 0.0000000000000000 ] - [ -0.0002692000000000, -0.0006684600000000, 0.0000000000000000 ] - [ -0.0000719400000000, -0.0007327400000000, -0.0001643000000000 ] - [ -0.0000719400000000, -0.0007327400000000, 0.0001643000000000 ] - [ -0.0000197400000000, 0.0006343100000000, 0.0000000000000000 ] - [ 0.0002055600000000, 0.0006936200000000, 0.0000000000000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0012174300000000, 0.0004350600000000, 0.0018391200000000 ] - [ 0.0002866500000000, -0.0008112900000000, 0.0001131800000000 ] - [ -0.0000888400000000, 0.0004154500000000, 0.0004580000000000 ] - [ -0.0002954000000000, 0.0008695100000000, 0.0001784500000000 ] - [ 0.0002866500000000, -0.0008112900000000, -0.0001131800000000 ] - [ -0.0012174300000000, 0.0004350600000000, -0.0018391200000000 ] - [ -0.0002366300000000, -0.0008276600000000, 0.0002270200000000 ] - [ -0.0010307900000000, 0.0016993700000000, 0.0005304800000000 ] - [ -0.0010307900000000, 0.0016993700000000, -0.0005304800000000 ] - [ -0.0002366300000000, -0.0008276600000000, -0.0002270200000000 ] - [ 0.0002407300000000, 0.0008243900000000, 0.0002721100000000 ] - [ 0.0000477700000000, -0.0004795200000000, 0.0002669800000000 ] - [ 0.0000477700000000, -0.0004795200000000, -0.0002669800000000 ] - [ 0.0002407300000000, 0.0008243900000000, -0.0002721100000000 ] - [ -0.0002954000000000, 0.0008695100000000, -0.0001784500000000 ] - [ -0.0000888400000000, 0.0004154500000000, -0.0004580000000000 ] - [ 0.0002279300000000, -0.0010218100000000, 0.0002108000000000 ] - [ 0.0003095300000000, -0.0020695700000000, -0.0001907300000000 ] - [ -0.0002281100000000, 0.0010233700000000, 0.0002264800000000 ] - [ 0.0024800300000000, 0.0012235100000000, 0.0034357400000000 ] - [ 0.0003095300000000, -0.0020695700000000, 0.0001907300000000 ] - [ 0.0002279300000000, -0.0010218100000000, -0.0002108000000000 ] - [ -0.0003716500000000, -0.0022206500000000, 0.0004726000000000 ] - [ -0.0001613700000000, -0.0010337100000000, 0.0003022600000000 ] - [ -0.0001613700000000, -0.0010337100000000, -0.0003022600000000 ] - [ -0.0003716500000000, -0.0022206500000000, -0.0004726000000000 ] - [ -0.0005817700000000, -0.0005106700000000, -0.0021339300000000 ] - [ 0.0001827500000000, 0.0009835800000000, 0.0003548200000000 ] - [ 0.0001827500000000, 0.0009835800000000, -0.0003548200000000 ] - [ -0.0005817700000000, -0.0005106700000000, 0.0021339300000000 ] - [ 0.0024800300000000, 0.0012235100000000, -0.0034357400000000 ] - [ -0.0002281100000000, 0.0010233700000000, -0.0002264800000000 ] - [ 0.0006226400000000, 0.0018681800000000, 0.0003851800000000 ] - [ 0.0006226400000000, 0.0018681800000000, -0.0003851800000000 ] - [ -0.0010513700000000, -0.0054050500000000, 0.0000000000000000 ] - [ 0.0000712500000000, -0.0009980300000000, 0.0000000000000000 ] - [ 0.0001301900000000, -0.0016479000000000, 0.0000306400000000 ] - [ 0.0001301900000000, -0.0016479000000000, -0.0000306400000000 ] - [ 0.0855686400000000, 0.1933036600000000, 0.0000000000000000 ] - [ 0.0000175300000000, 0.0010059100000000, 0.0000000000000000 ] - [ -0.0008042800000000, -0.0002991800000000, 0.0000000000000000 ] - [ -0.0000542000000000, 0.0007909200000000, 0.0000000000000000 ] - [ -0.0007740800000000, -0.0000198500000000, -0.0008159500000000 ] - [ -0.0007740800000000, -0.0000198500000000, 0.0008159500000000 ] - [ -0.0014111500000000, -0.0000798200000000, 0.0000000000000000 ] - [ -0.0000609600000000, -0.0008291600000000, 0.0000000000000000 ] - [ -0.0002124200000000, 0.0005388800000000, 0.0002399000000000 ] - [ -0.0002124200000000, 0.0005388800000000, -0.0002399000000000 ] - [ -0.0000762200000000, -0.0008734900000000, -0.0002197700000000 ] - [ -0.0000008500000000, 0.0000994500000000, -0.0000194600000000 ] - [ 0.0003086300000000, 0.0004250100000000, 0.0001888400000000 ] - [ 0.0003086300000000, 0.0004250100000000, -0.0001888400000000 ] - [ -0.0000008500000000, 0.0000994500000000, 0.0000194600000000 ] - [ -0.0000762200000000, -0.0008734900000000, 0.0002197700000000 ] - [ -0.0002676100000000, 0.0003981500000000, 0.0000479100000000 ] - [ -0.0000763700000000, -0.0001224700000000, -0.0000953100000000 ] - [ 0.0030251000000000, 0.0317842100000000, 0.0000000000000000 ] - [ 0.0001279900000000, -0.0000603800000000, 0.0000000000000000 ] - [ -0.0008229700000000, 0.0017490900000000, 0.0000000000000000 ] - [ -0.0001633200000000, 0.0000729000000000, 0.0000000000000000 ] - [ -0.0000763700000000, -0.0001224700000000, 0.0000953100000000 ] - [ -0.0002676100000000, 0.0003981500000000, -0.0000479100000000 ] - [ 0.0003668300000000, 0.0009941500000000, -0.0003336500000000 ] - [ 0.0000894100000000, -0.0001899300000000, 0.0000904800000000 ] - [ -0.0001277400000000, 0.0001986400000000, -0.0000697700000000 ] - [ 0.0114826100000000, 0.0046246800000000, -0.0068808100000000 ] - [ 0.0114826100000000, 0.0046246800000000, 0.0068808100000000 ] - [ -0.0001277400000000, 0.0001986400000000, 0.0000697700000000 ] - [ 0.0000894100000000, -0.0001899300000000, -0.0000904800000000 ] - [ 0.0003668300000000, 0.0009941500000000, 0.0003336500000000 ] - [ -0.0006073100000000, -0.0004364300000000, 0.0002748000000000 ] - [ -0.0006073100000000, -0.0004364300000000, -0.0002748000000000 ] - [ 0.0001707500000000, 0.0003466700000000, -0.0000675000000000 ] - [ 0.0005264200000000, 0.0008998000000000, 0.0002042200000000 ] - [ 0.0007114600000000, -0.0005142900000000, 0.0000000000000000 ] - [ 0.0000868700000000, -0.0000553600000000, 0.0000000000000000 ] - [ 0.0005264200000000, 0.0008998000000000, -0.0002042200000000 ] - [ 0.0001707500000000, 0.0003466700000000, 0.0000675000000000 ] - [ -0.0001274300000000, -0.0003716800000000, -0.0000947600000000 ] - [ -0.0001003200000000, -0.0012905400000000, -0.0002430400000000 ] - [ 0.0000268600000000, 0.0002531400000000, -0.0001263800000000 ] - [ 0.0000268600000000, 0.0002531400000000, 0.0001263800000000 ] - [ 0.0007044700000000, -0.0008624800000000, -0.0003685300000000 ] - [ 0.0007044700000000, -0.0008624800000000, 0.0003685300000000 ] - [ -0.0001003200000000, -0.0012905400000000, 0.0002430400000000 ] - [ -0.0001274300000000, -0.0003716800000000, 0.0000947600000000 ] - [ 0.0003122800000000, -0.0005018500000000, 0.0002287600000000 ] - [ 0.0010649900000000, -0.0010415000000000, -0.0007852100000000 ] - [ -0.0001761800000000, 0.0014523200000000, -0.0003805900000000 ] - [ -0.0001777100000000, 0.0003771200000000, 0.0000299300000000 ] - [ -0.0001777100000000, 0.0003771200000000, -0.0000299300000000 ] - [ -0.0001761800000000, 0.0014523200000000, 0.0003805900000000 ] - [ 0.0010649900000000, -0.0010415000000000, 0.0007852100000000 ] - [ 0.0003122800000000, -0.0005018500000000, -0.0002287600000000 ] - [ 0.0007135600000000, 0.0008593800000000, 0.0000000000000000 ] - [ -0.0000186700000000, 0.0000878700000000, 0.0000000000000000 ] - [ -0.1129293200000000, -0.2309031700000000, 0.0000000000000000 ] - [ -0.0002622100000000, 0.0006443000000000, 0.0000000000000000 ] - [ -0.0004503400000000, -0.0003019000000000, -0.0000467900000000 ] - [ -0.0004503400000000, -0.0003019000000000, 0.0000467900000000 ] - [ 0.0010635900000000, 0.0022875500000000, 0.0000000000000000 ] - [ 0.0002341000000000, -0.0006659600000000, 0.0000000000000000 ] - [ 0.0002913900000000, 0.0002950500000000, -0.0000817400000000 ] - [ 0.0002913900000000, 0.0002950500000000, 0.0000817400000000 ] - [ -0.0000190000000000, 0.0009852700000000, -0.0000403800000000 ] - [ -0.0000190000000000, 0.0009852700000000, 0.0000403800000000 ] - [ 0.0003338100000000, -0.0012328800000000, 0.0000000000000000 ] - [ -0.0001884500000000, -0.0007528500000000, 0.0000000000000000 ] - [ 0.0002543100000000, -0.0009335400000000, 0.0001601900000000 ] - [ 0.0002543100000000, -0.0009335400000000, -0.0001601900000000 ] - [ 0.0001545500000000, 0.0011400000000000, 0.0000000000000000 ] - [ 0.0002152600000000, 0.0007456700000000, 0.0000000000000000 ]- atom: 97 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0016910800000000, -0.0023050000000000, -0.0013776600000000 ] - [ 0.0001853300000000, -0.0010397900000000, 0.0003514600000000 ] - [ -0.0003844900000000, 0.0014331800000000, 0.0000053900000000 ] - [ -0.0001760200000000, 0.0009767200000000, 0.0002878300000000 ] - [ 0.0001853300000000, -0.0010397900000000, -0.0003514600000000 ] - [ 0.0016910800000000, -0.0023050000000000, 0.0013776600000000 ] - [ -0.0002351600000000, -0.0010232700000000, 0.0002382900000000 ] - [ 0.0005635200000000, -0.0035710700000000, -0.0000665100000000 ] - [ 0.0005635200000000, -0.0035710700000000, 0.0000665100000000 ] - [ -0.0002351600000000, -0.0010232700000000, -0.0002382900000000 ] - [ 0.0002318800000000, 0.0010215600000000, 0.0001922500000000 ] - [ 0.0004311500000000, 0.0023307300000000, 0.0002012100000000 ] - [ 0.0004311500000000, 0.0023307300000000, -0.0002012100000000 ] - [ 0.0002318800000000, 0.0010215600000000, -0.0001922500000000 ] - [ -0.0001760200000000, 0.0009767200000000, -0.0002878300000000 ] - [ -0.0003844900000000, 0.0014331800000000, -0.0000053900000000 ] - [ 0.0002447500000000, -0.0008261200000000, 0.0002540400000000 ] - [ 0.0001581900000000, 0.0002313200000000, 0.0006638600000000 ] - [ -0.0002441800000000, 0.0008244400000000, 0.0002392800000000 ] - [ -0.0029337400000000, 0.0006397000000000, -0.0029506800000000 ] - [ 0.0001581900000000, 0.0002313200000000, -0.0006638600000000 ] - [ 0.0002447500000000, -0.0008261200000000, -0.0002540400000000 ] - [ -0.0001020300000000, 0.0003736600000000, -0.0000090900000000 ] - [ -0.0003106900000000, -0.0008150400000000, 0.0001641000000000 ] - [ -0.0003106900000000, -0.0008150400000000, -0.0001641000000000 ] - [ -0.0001020300000000, 0.0003736600000000, 0.0000090900000000 ] - [ 0.0010663500000000, 0.0023724600000000, 0.0026224700000000 ] - [ 0.0002908700000000, 0.0008630700000000, 0.0001082600000000 ] - [ 0.0002908700000000, 0.0008630700000000, -0.0001082600000000 ] - [ 0.0010663500000000, 0.0023724600000000, -0.0026224700000000 ] - [ -0.0029337400000000, 0.0006397000000000, 0.0029506800000000 ] - [ -0.0002441800000000, 0.0008244400000000, -0.0002392800000000 ] - [ -0.0005920100000000, -0.0000722100000000, -0.0003746700000000 ] - [ -0.0005920100000000, -0.0000722100000000, 0.0003746700000000 ] - [ 0.0010982800000000, 0.0036489300000000, 0.0000000000000000 ] - [ -0.0000419800000000, -0.0008063200000000, 0.0000000000000000 ] - [ -0.0001658600000000, -0.0001546500000000, -0.0000296400000000 ] - [ -0.0001658600000000, -0.0001546500000000, 0.0000296400000000 ] - [ -0.0787888700000000, -0.1815189600000000, 0.0000000000000000 ] - [ -0.0000473900000000, 0.0007958900000000, 0.0000000000000000 ] - [ 0.0008416000000000, 0.0021050500000000, 0.0000000000000000 ] - [ 0.0000847300000000, 0.0010098500000000, 0.0000000000000000 ] - [ 0.0008107700000000, -0.0017866600000000, 0.0008247800000000 ] - [ 0.0008107700000000, -0.0017866600000000, -0.0008247800000000 ] - [ 0.0013740000000000, -0.0017275400000000, 0.0000000000000000 ] - [ 0.0000311400000000, -0.0009778900000000, 0.0000000000000000 ] - [ 0.0001860000000000, 0.0012649600000000, -0.0002455600000000 ] - [ 0.0001860000000000, 0.0012649600000000, 0.0002455600000000 ] - [ 0.0003364200000000, 0.0014230000000000, 0.0000483200000000 ] - [ 0.0002580000000000, 0.0004548700000000, -0.0001373000000000 ] - [ -0.0001112400000000, -0.0004361500000000, -0.0001871400000000 ] - [ -0.0001112400000000, -0.0004361500000000, 0.0001871400000000 ] - [ 0.0002580000000000, 0.0004548700000000, 0.0001373000000000 ] - [ 0.0003364200000000, 0.0014230000000000, -0.0000483200000000 ] - [ 0.0000147700000000, -0.0009600000000000, -0.0002104900000000 ] - [ -0.0001773800000000, -0.0004337200000000, -0.0000676300000000 ] - [ -0.0028331300000000, -0.0308462100000000, 0.0000000000000000 ] - [ 0.0000694500000000, 0.0000655100000000, 0.0000000000000000 ] - [ 0.0006379900000000, -0.0017769300000000, 0.0000000000000000 ] - [ -0.0000304800000000, -0.0000837800000000, 0.0000000000000000 ] - [ -0.0001773800000000, -0.0004337200000000, 0.0000676300000000 ] - [ 0.0000147700000000, -0.0009600000000000, 0.0002104900000000 ] - [ -0.0001166600000000, -0.0015573200000000, 0.0005017400000000 ] - [ 0.0001662300000000, -0.0003659500000000, 0.0000720400000000 ] - [ -0.0001267400000000, 0.0003546600000000, -0.0000926800000000 ] - [ -0.0116595200000000, -0.0041442700000000, 0.0067035400000000 ] - [ -0.0116595200000000, -0.0041442700000000, -0.0067035400000000 ] - [ -0.0001267400000000, 0.0003546600000000, 0.0000926800000000 ] - [ 0.0001662300000000, -0.0003659500000000, -0.0000720400000000 ] - [ -0.0001166600000000, -0.0015573200000000, -0.0005017400000000 ] - [ 0.0004115700000000, 0.0004406900000000, -0.0002795100000000 ] - [ 0.0004115700000000, 0.0004406900000000, 0.0002795100000000 ] - [ 0.0000836600000000, 0.0002055500000000, -0.0000955400000000 ] - [ -0.0002751900000000, -0.0003519200000000, -0.0003708100000000 ] - [ -0.0005147900000000, 0.0005125500000000, 0.0000000000000000 ] - [ 0.0001056900000000, 0.0000418300000000, 0.0000000000000000 ] - [ -0.0002751900000000, -0.0003519200000000, 0.0003708100000000 ] - [ 0.0000836600000000, 0.0002055500000000, 0.0000955400000000 ] - [ -0.0001280200000000, -0.0001837600000000, -0.0000665000000000 ] - [ -0.0001500700000000, 0.0007326100000000, 0.0000859200000000 ] - [ 0.0001683900000000, -0.0002472400000000, 0.0001292400000000 ] - [ 0.0001683900000000, -0.0002472400000000, -0.0001292400000000 ] - [ -0.0009030000000000, 0.0008564400000000, 0.0003692900000000 ] - [ -0.0009030000000000, 0.0008564400000000, -0.0003692900000000 ] - [ -0.0001500700000000, 0.0007326100000000, -0.0000859200000000 ] - [ -0.0001280200000000, -0.0001837600000000, 0.0000665000000000 ] - [ -0.0000584200000000, -0.0000528800000000, -0.0000666500000000 ] - [ -0.0008140700000000, 0.0004880200000000, 0.0009523800000000 ] - [ -0.0000830700000000, -0.0009013500000000, 0.0002249100000000 ] - [ -0.0000756800000000, 0.0001752400000000, -0.0001956100000000 ] - [ -0.0000756800000000, 0.0001752400000000, 0.0001956100000000 ] - [ -0.0000830700000000, -0.0009013500000000, -0.0002249100000000 ] - [ -0.0008140700000000, 0.0004880200000000, -0.0009523800000000 ] - [ -0.0000584200000000, -0.0000528800000000, 0.0000666500000000 ] - [ -0.0009133000000000, -0.0008556700000000, 0.0000000000000000 ] - [ -0.0001788800000000, -0.0000841500000000, 0.0000000000000000 ] - [ 0.1054136200000000, 0.2217652000000000, 0.0000000000000000 ] - [ -0.0001865900000000, 0.0007608100000000, 0.0000000000000000 ] - [ 0.0000032500000000, -0.0011076900000000, 0.0000469000000000 ] - [ 0.0000032500000000, -0.0011076900000000, -0.0000469000000000 ] - [ -0.0006198200000000, -0.0037391800000000, 0.0000000000000000 ] - [ 0.0002152900000000, -0.0007436800000000, 0.0000000000000000 ] - [ 0.0001585000000000, 0.0011122500000000, 0.0000807700000000 ] - [ 0.0001585000000000, 0.0011122500000000, -0.0000807700000000 ] - [ -0.0004320500000000, 0.0004172100000000, 0.0000409000000000 ] - [ -0.0004320500000000, 0.0004172100000000, -0.0000409000000000 ] - [ -0.0007840600000000, -0.0001749500000000, 0.0000000000000000 ] - [ -0.0002591600000000, -0.0006573600000000, 0.0000000000000000 ] - [ 0.0001940000000000, -0.0004755700000000, -0.0001610800000000 ] - [ 0.0001940000000000, -0.0004755700000000, 0.0001610800000000 ] - [ 0.0002931900000000, 0.0002664000000000, 0.0000000000000000 ] - [ 0.0002346900000000, 0.0006591000000000, 0.0000000000000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0007465500000000, -0.0009578700000000, 0.0002655100000000 ] - [ 0.0002099400000000, -0.0010163100000000, -0.0001211100000000 ] - [ -0.0002472100000000, 0.0014527500000000, 0.0002354200000000 ] - [ -0.0002301900000000, 0.0009008200000000, 0.0000231400000000 ] - [ 0.0002675300000000, -0.0008283400000000, -0.0005868200000000 ] - [ -0.0002626800000000, -0.0008923200000000, -0.0001928500000000 ] - [ -0.0002393900000000, -0.0008907900000000, -0.0000995500000000 ] - [ 0.0018969100000000, -0.0025440300000000, 0.0000821500000000 ] - [ -0.0023617000000000, 0.0006861400000000, -0.0003784100000000 ] - [ -0.0002356300000000, -0.0009530000000000, -0.0005649500000000 ] - [ 0.0002475200000000, 0.0010175200000000, 0.0000006100000000 ] - [ 0.0003011700000000, 0.0004393300000000, 0.0006880200000000 ] - [ 0.0001773800000000, 0.0014138600000000, 0.0002229900000000 ] - [ 0.0002313900000000, 0.0008268300000000, -0.0004627900000000 ] - [ -0.0002456800000000, 0.0009433500000000, -0.0004407500000000 ] - [ -0.0002292000000000, 0.0003921000000000, -0.0002275200000000 ] - [ 0.0002516300000000, -0.0010175200000000, -0.0000231500000000 ] - [ 0.0000168900000000, -0.0002062200000000, 0.0011112300000000 ] - [ -0.0002050200000000, 0.0008475100000000, -0.0000967700000000 ] - [ -0.0003252500000000, 0.0015233300000000, 0.0007769200000000 ] - [ 0.0004601900000000, -0.0016294600000000, 0.0006425200000000 ] - [ 0.0002262400000000, -0.0008262200000000, -0.0004884800000000 ] - [ -0.0002132800000000, -0.0009343700000000, 0.0003058200000000 ] - [ -0.0002260100000000, -0.0009181800000000, 0.0000715900000000 ] - [ -0.0002505200000000, -0.0009250100000000, -0.0003920100000000 ] - [ -0.0002611400000000, -0.0009023300000000, -0.0001570800000000 ] - [ -0.0005394200000000, -0.0017086900000000, -0.0025142200000000 ] - [ 0.0002697500000000, 0.0009969400000000, -0.0001745800000000 ] - [ 0.0002091900000000, 0.0008460100000000, -0.0006378600000000 ] - [ 0.0010273700000000, 0.0035584000000000, -0.0029878700000000 ] - [ -0.0001675500000000, 0.0003142000000000, 0.0003345900000000 ] - [ -0.0002714500000000, 0.0009951300000000, -0.0005604200000000 ] - [ 0.0002453800000000, 0.0008122700000000, -0.0014618800000000 ] - [ -0.0002161400000000, 0.0009713500000000, -0.0014534000000000 ] - [ 0.0000203600000000, -0.0008846400000000, 0.0011106500000000 ] - [ 0.0000189100000000, -0.0008955200000000, -0.0006940000000000 ] - [ 0.0002296200000000, -0.0006788500000000, -0.0007079600000000 ] - [ -0.0002696300000000, -0.0011062200000000, -0.0007091500000000 ] - [ -0.0003016500000000, 0.0004231700000000, 0.0398736100000000 ] - [ -0.0000188600000000, 0.0008949900000000, -0.0009092300000000 ] - [ 0.0000223000000000, 0.0008993300000000, 0.0019635700000000 ] - [ 0.0000199100000000, 0.0008953000000000, -0.0007402200000000 ] - [ -0.0003719300000000, -0.0010159900000000, -0.0012560700000000 ] - [ 0.0004174200000000, -0.0007800100000000, -0.0012629400000000 ] - [ -0.0000146700000000, -0.0008960100000000, 0.0018910700000000 ] - [ -0.0000184200000000, -0.0008962200000000, -0.0008180700000000 ] - [ -0.0002964200000000, 0.0009292100000000, -0.0002136300000000 ] - [ 0.0002600100000000, 0.0008615100000000, -0.0002122700000000 ] - [ -0.0002409500000000, 0.0007661800000000, 0.0007081100000000 ] - [ 0.0004360300000000, 0.0002989900000000, 0.0006363000000000 ] - [ -0.0001011500000000, -0.0001273700000000, 0.0001390100000000 ] - [ 0.0002974200000000, 0.0001187800000000, 0.0001406300000000 ] - [ -0.0001817400000000, 0.0002559300000000, 0.0008044300000000 ] - [ 0.0004933500000000, -0.0001977000000000, 0.0008613900000000 ] - [ -0.0004160600000000, -0.0000995700000000, 0.0003297000000000 ] - [ -0.0002033600000000, -0.0002352500000000, 0.0002102300000000 ] - [ 0.0000820000000000, -0.0000681800000000, -0.0085075900000000 ] - [ 0.0001001800000000, 0.0000010500000000, 0.0003668800000000 ] - [ -0.0000946900000000, -0.0000092900000000, -0.0008623900000000 ] - [ -0.0000975700000000, -0.0000034800000000, 0.0003588600000000 ] - [ -0.0000514000000000, -0.0003204000000000, 0.0003723400000000 ] - [ 0.0001610300000000, -0.0004572000000000, 0.0004904700000000 ] - [ 0.0004488600000000, -0.0004559200000000, -0.0005242900000000 ] - [ -0.0000486900000000, -0.0002545300000000, 0.0004594100000000 ] - [ -0.0003191700000000, 0.0002539700000000, 0.0004093700000000 ] - [ -0.0201749900000000, -0.0187633000000000, 0.0071242300000000 ] - [ 0.0201541900000000, 0.0194635400000000, 0.0073187200000000 ] - [ 0.0000680200000000, 0.0003010300000000, 0.0005753900000000 ] - [ 0.0002999200000000, -0.0003007100000000, 0.0002907600000000 ] - [ -0.0001962600000000, -0.0001057200000000, -0.0006927200000000 ] - [ -0.0001439500000000, 0.0001667100000000, 0.0005945400000000 ] - [ -0.0000524800000000, -0.0001662100000000, 0.0005959600000000 ] - [ 0.0003140300000000, 0.0002891300000000, 0.0003115200000000 ] - [ -0.0004534100000000, 0.0001672500000000, -0.0011470400000000 ] - [ 0.0000991800000000, 0.0000008400000000, -0.0012507300000000 ] - [ 0.0000951600000000, -0.0000082300000000, 0.0003771900000000 ] - [ 0.0007000600000000, 0.0003840100000000, -0.0009739500000000 ] - [ -0.0000624100000000, 0.0002645400000000, 0.0004787500000000 ] - [ -0.0003102900000000, -0.0002615300000000, 0.0003677300000000 ] - [ 0.0003482000000000, -0.0003388000000000, -0.0009444000000000 ] - [ 0.0002539800000000, -0.0001365200000000, 0.0002492100000000 ] - [ -0.0000545400000000, 0.0001377300000000, 0.0002494300000000 ] - [ 0.0001391800000000, -0.0001145700000000, 0.0005127900000000 ] - [ -0.0003407100000000, 0.0001143600000000, 0.0005100700000000 ] - [ -0.0006012500000000, -0.0002090900000000, -0.0007803500000000 ] - [ 0.0000575200000000, -0.0002922200000000, 0.0005327400000000 ] - [ -0.0000447600000000, -0.0002867800000000, 0.0006919100000000 ] - [ -0.0008576900000000, -0.0001873100000000, 0.0012397200000000 ] - [ -0.0000785900000000, 0.0000874500000000, -0.0000241100000000 ] - [ -0.0002875200000000, 0.0003015100000000, 0.0001374800000000 ] - [ 0.0000355400000000, 0.0002523700000000, 0.0003038100000000 ] - [ -0.0001777700000000, 0.0004584400000000, 0.0001328200000000 ] - [ 0.0011091300000000, -0.0003642800000000, 0.0010740000000000 ] - [ 0.0002949300000000, -0.0002663800000000, 0.0005239700000000 ] - [ -0.0001006800000000, 0.0000001400000000, -0.0008640500000000 ] - [ -0.0001015500000000, -0.0000025100000000, 0.0003528200000000 ] - [ -0.0001758900000000, 0.0011166400000000, -0.0431748700000000 ] - [ -0.0002291200000000, 0.0006886400000000, 0.0001705000000000 ] - [ -0.0002761000000000, -0.0007370900000000, 0.0001274700000000 ] - [ -0.0001787400000000, -0.0006449700000000, 0.0001272800000000 ] - [ 0.0002265300000000, -0.0006975400000000, -0.0002587400000000 ] - [ 0.0002284500000000, -0.0006913300000000, 0.0001203600000000 ] - [ 0.0001197900000000, 0.0007726100000000, 0.0002407100000000 ] - [ 0.0003381800000000, 0.0006086900000000, 0.0002399700000000 ] - [ -0.0001543800000000, 0.0007290200000000, 0.0000655800000000 ] - [ -0.0003031400000000, 0.0006487200000000, 0.0000653100000000 ] - [ -0.0002288100000000, -0.0006892900000000, -0.0004012100000000 ] - [ -0.0002282700000000, -0.0006907000000000, 0.0001438500000000 ] - [ 0.0003912700000000, -0.0005302400000000, 0.0001904100000000 ] - [ 0.0000644500000000, -0.0008508200000000, 0.0001913700000000 ] - [ 0.0002284100000000, 0.0006896000000000, -0.0002857800000000 ] - [ 0.0002285400000000, 0.0006898600000000, 0.0001233000000000 ]