# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f68eb434-40d9-4cf0-94bb-9fb5700f169f/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 KLaSi(CN2)4 / P2_12_12 (18) / materials id 567129](https://mdr.nims.go.jp/datasets/50191239-c912-4d7c-b855-88c7c8844e92) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_12_12" number: 18 Hall_symbol: "P 2 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.608826810000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.493497809999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.837326710000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.907531440000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.092468560000000 ] mass: 39.098300 - symbol: La # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.257915890000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.742084110000000 ] mass: 138.905470 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.752476360000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.247523640000000 ] mass: 28.085500 - symbol: C # 7 coordinates: [ 0.785742470000000, 0.701359080000000, 0.875922300000000 ] mass: 12.010700 - symbol: C # 8 coordinates: [ 0.674188990000000, 0.771158810000000, 0.366673500000000 ] mass: 12.010700 - symbol: C # 9 coordinates: [ 0.325811010000000, 0.228841190000000, 0.366673500000000 ] mass: 12.010700 - symbol: C # 10 coordinates: [ 0.714257530000000, 0.201359080000000, 0.124077700000000 ] mass: 12.010700 - symbol: C # 11 coordinates: [ 0.285742470000000, 0.798640920000000, 0.124077700000000 ] mass: 12.010700 - symbol: C # 12 coordinates: [ 0.214257530000000, 0.298640920000000, 0.875922300000000 ] mass: 12.010700 - symbol: C # 13 coordinates: [ 0.825811010000000, 0.271158810000000, 0.633326500000000 ] mass: 12.010700 - symbol: C # 14 coordinates: [ 0.174188990000000, 0.728841190000000, 0.633326500000000 ] mass: 12.010700 - symbol: N # 15 coordinates: [ 0.135027590000000, 0.412845060000000, 0.914929790000000 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.242228900000000, 0.839460560000000, 0.668916240000000 ] mass: 14.006700 - symbol: N # 17 coordinates: [ 0.757771100000000, 0.160539440000000, 0.668916240000000 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.790829240000000, 0.309196340000000, 0.153198220000000 ] mass: 14.006700 - symbol: N # 19 coordinates: [ 0.257771100000000, 0.339460560000000, 0.331083760000000 ] mass: 14.006700 - symbol: N # 20 coordinates: [ 0.742228900000000, 0.660539440000000, 0.331083760000000 ] mass: 14.006700 - symbol: N # 21 coordinates: [ 0.635027590000000, 0.087154940000000, 0.085070210000000 ] mass: 14.006700 - symbol: N # 22 coordinates: [ 0.209170760000000, 0.690803660000000, 0.153198220000000 ] mass: 14.006700 - symbol: N # 23 coordinates: [ 0.101008020000000, 0.612506390000000, 0.591578180000000 ] mass: 14.006700 - symbol: N # 24 coordinates: [ 0.290829240000000, 0.190803660000000, 0.846801780000000 ] mass: 14.006700 - symbol: N # 25 coordinates: [ 0.709170760000000, 0.809196340000000, 0.846801780000000 ] mass: 14.006700 - symbol: N # 26 coordinates: [ 0.364972410000000, 0.912845060000000, 0.085070210000000 ] mass: 14.006700 - symbol: N # 27 coordinates: [ 0.398991980000000, 0.112506390000000, 0.408421820000000 ] mass: 14.006700 - symbol: N # 28 coordinates: [ 0.898991980000000, 0.387493610000000, 0.591578180000000 ] mass: 14.006700 - symbol: N # 29 coordinates: [ 0.601008020000000, 0.887493610000000, 0.408421820000000 ] mass: 14.006700 - symbol: N # 30 coordinates: [ 0.864972410000000, 0.587154940000000, 0.914929790000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.131426305916930, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.105335253666636, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.146255991912371 ] # c*unit_cell: lattice: - [ 7.608826810000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.493497809999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.837326710000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.907531440000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.092468560000000 ] mass: 39.098300 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.257915890000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.742084110000000 ] mass: 138.905470 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.752476360000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.247523640000000 ] mass: 28.085500 reduced_to: 6 - symbol: C # 7 coordinates: [ 0.785742470000000, 0.701359080000000, 0.875922300000000 ] mass: 12.010700 reduced_to: 7 - symbol: C # 8 coordinates: [ 0.674188990000000, 0.771158810000000, 0.366673500000000 ] mass: 12.010700 reduced_to: 8 - symbol: C # 9 coordinates: [ 0.325811010000000, 0.228841190000000, 0.366673500000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 10 coordinates: [ 0.714257530000000, 0.201359080000000, 0.124077700000000 ] mass: 12.010700 reduced_to: 10 - symbol: C # 11 coordinates: [ 0.285742470000000, 0.798640920000000, 0.124077700000000 ] mass: 12.010700 reduced_to: 11 - symbol: C # 12 coordinates: [ 0.214257530000000, 0.298640920000000, 0.875922300000000 ] mass: 12.010700 reduced_to: 12 - symbol: C # 13 coordinates: [ 0.825811010000000, 0.271158810000000, 0.633326500000000 ] mass: 12.010700 reduced_to: 13 - symbol: C # 14 coordinates: [ 0.174188990000000, 0.728841190000000, 0.633326500000000 ] mass: 12.010700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.135027590000000, 0.412845060000000, 0.914929790000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 16 coordinates: [ 0.242228900000000, 0.839460560000000, 0.668916240000000 ] mass: 14.006700 reduced_to: 16 - symbol: N # 17 coordinates: [ 0.757771100000000, 0.160539440000000, 0.668916240000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.790829240000000, 0.309196340000000, 0.153198220000000 ] mass: 14.006700 reduced_to: 18 - symbol: N # 19 coordinates: [ 0.257771100000000, 0.339460560000000, 0.331083760000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.742228900000000, 0.660539440000000, 0.331083760000000 ] mass: 14.006700 reduced_to: 20 - symbol: N # 21 coordinates: [ 0.635027590000000, 0.087154940000000, 0.085070210000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.209170760000000, 0.690803660000000, 0.153198220000000 ] mass: 14.006700 reduced_to: 22 - symbol: N # 23 coordinates: [ 0.101008020000000, 0.612506390000000, 0.591578180000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.290829240000000, 0.190803660000000, 0.846801780000000 ] mass: 14.006700 reduced_to: 24 - symbol: N # 25 coordinates: [ 0.709170760000000, 0.809196340000000, 0.846801780000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.364972410000000, 0.912845060000000, 0.085070210000000 ] mass: 14.006700 reduced_to: 26 - symbol: N # 27 coordinates: [ 0.398991980000000, 0.112506390000000, 0.408421820000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 28 coordinates: [ 0.898991980000000, 0.387493610000000, 0.591578180000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 29 coordinates: [ 0.601008020000000, 0.887493610000000, 0.408421820000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.864972410000000, 0.587154940000000, 0.914929790000000 ] mass: 14.006700 reduced_to: 30supercell: lattice: - [ 15.217653620000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.493497809999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.674653420000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.453765720000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.453765720000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.953765720000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.953765720000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.250000000000000, 0.500000000000000, 0.046234280000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.750000000000000, 0.500000000000000, 0.046234280000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.546234280000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.546234280000000 ] mass: 39.098300 reduced_to: 5 - symbol: La # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.128957945000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.128957945000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.628957945000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.628957945000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.371042055000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.371042055000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 15 coordinates: [ 0.250000000000000, 0.000000000000000, 0.871042055000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 16 coordinates: [ 0.750000000000000, 0.000000000000000, 0.871042055000000 ] mass: 138.905470 reduced_to: 13 - symbol: Si # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.376238180000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.376238180000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.876238180000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.876238180000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.123761820000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.123761820000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.250000000000000, 0.000000000000000, 0.623761820000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 24 coordinates: [ 0.750000000000000, 0.000000000000000, 0.623761820000000 ] mass: 28.085500 reduced_to: 21 - symbol: C # 25 coordinates: [ 0.392871235000000, 0.701359080000000, 0.437961150000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 26 coordinates: [ 0.892871235000000, 0.701359080000000, 0.437961150000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 27 coordinates: [ 0.392871235000000, 0.701359080000000, 0.937961150000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 28 coordinates: [ 0.892871235000000, 0.701359080000000, 0.937961150000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 29 coordinates: [ 0.337094495000000, 0.771158810000000, 0.183336750000000 ] mass: 12.010700 reduced_to: 29 - symbol: C # 30 coordinates: [ 0.837094495000000, 0.771158810000000, 0.183336750000000 ] mass: 12.010700 reduced_to: 29 - symbol: C # 31 coordinates: [ 0.337094495000000, 0.771158810000000, 0.683336750000000 ] mass: 12.010700 reduced_to: 29 - symbol: C # 32 coordinates: [ 0.837094495000000, 0.771158810000000, 0.683336750000000 ] mass: 12.010700 reduced_to: 29 - symbol: C # 33 coordinates: [ 0.162905505000000, 0.228841190000000, 0.183336750000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 34 coordinates: [ 0.662905505000000, 0.228841190000000, 0.183336750000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 35 coordinates: [ 0.162905505000000, 0.228841190000000, 0.683336750000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 36 coordinates: [ 0.662905505000000, 0.228841190000000, 0.683336750000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 37 coordinates: [ 0.357128765000000, 0.201359080000000, 0.062038850000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 38 coordinates: [ 0.857128765000000, 0.201359080000000, 0.062038850000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 39 coordinates: [ 0.357128765000000, 0.201359080000000, 0.562038850000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 40 coordinates: [ 0.857128765000000, 0.201359080000000, 0.562038850000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 41 coordinates: [ 0.142871235000000, 0.798640920000000, 0.062038850000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 42 coordinates: [ 0.642871235000000, 0.798640920000000, 0.062038850000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 43 coordinates: [ 0.142871235000000, 0.798640920000000, 0.562038850000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 44 coordinates: [ 0.642871235000000, 0.798640920000000, 0.562038850000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 45 coordinates: [ 0.107128765000000, 0.298640920000000, 0.437961150000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 46 coordinates: [ 0.607128765000000, 0.298640920000000, 0.437961150000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 47 coordinates: [ 0.107128765000000, 0.298640920000000, 0.937961150000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 48 coordinates: [ 0.607128765000000, 0.298640920000000, 0.937961150000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 49 coordinates: [ 0.412905505000000, 0.271158810000000, 0.316663250000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 50 coordinates: [ 0.912905505000000, 0.271158810000000, 0.316663250000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 51 coordinates: [ 0.412905505000000, 0.271158810000000, 0.816663250000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 52 coordinates: [ 0.912905505000000, 0.271158810000000, 0.816663250000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 53 coordinates: [ 0.087094495000000, 0.728841190000000, 0.316663250000000 ] mass: 12.010700 reduced_to: 53 - symbol: C # 54 coordinates: [ 0.587094495000000, 0.728841190000000, 0.316663250000000 ] mass: 12.010700 reduced_to: 53 - symbol: C # 55 coordinates: [ 0.087094495000000, 0.728841190000000, 0.816663250000000 ] mass: 12.010700 reduced_to: 53 - symbol: C # 56 coordinates: [ 0.587094495000000, 0.728841190000000, 0.816663250000000 ] mass: 12.010700 reduced_to: 53 - symbol: N # 57 coordinates: [ 0.067513795000000, 0.412845060000000, 0.457464895000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 58 coordinates: [ 0.567513795000000, 0.412845060000000, 0.457464895000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 59 coordinates: [ 0.067513795000000, 0.412845060000000, 0.957464895000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 60 coordinates: [ 0.567513795000000, 0.412845060000000, 0.957464895000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 61 coordinates: [ 0.121114450000000, 0.839460560000000, 0.334458120000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 62 coordinates: [ 0.621114450000000, 0.839460560000000, 0.334458120000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 63 coordinates: [ 0.121114450000000, 0.839460560000000, 0.834458120000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 64 coordinates: [ 0.621114450000000, 0.839460560000000, 0.834458120000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 65 coordinates: [ 0.378885550000000, 0.160539440000000, 0.334458120000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 66 coordinates: [ 0.878885550000000, 0.160539440000000, 0.334458120000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 67 coordinates: [ 0.378885550000000, 0.160539440000000, 0.834458120000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 68 coordinates: [ 0.878885550000000, 0.160539440000000, 0.834458120000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 69 coordinates: [ 0.395414620000000, 0.309196340000000, 0.076599110000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 70 coordinates: [ 0.895414620000000, 0.309196340000000, 0.076599110000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 71 coordinates: [ 0.395414620000000, 0.309196340000000, 0.576599110000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 72 coordinates: [ 0.895414620000000, 0.309196340000000, 0.576599110000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 73 coordinates: [ 0.128885550000000, 0.339460560000000, 0.165541880000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.628885550000000, 0.339460560000000, 0.165541880000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.128885550000000, 0.339460560000000, 0.665541880000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 76 coordinates: [ 0.628885550000000, 0.339460560000000, 0.665541880000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 77 coordinates: [ 0.371114450000000, 0.660539440000000, 0.165541880000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 78 coordinates: [ 0.871114450000000, 0.660539440000000, 0.165541880000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 79 coordinates: [ 0.371114450000000, 0.660539440000000, 0.665541880000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 80 coordinates: [ 0.871114450000000, 0.660539440000000, 0.665541880000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 81 coordinates: [ 0.317513795000000, 0.087154940000000, 0.042535105000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 82 coordinates: [ 0.817513795000000, 0.087154940000000, 0.042535105000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 83 coordinates: [ 0.317513795000000, 0.087154940000000, 0.542535105000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 84 coordinates: [ 0.817513795000000, 0.087154940000000, 0.542535105000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 85 coordinates: [ 0.104585380000000, 0.690803660000000, 0.076599110000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 86 coordinates: [ 0.604585380000000, 0.690803660000000, 0.076599110000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 87 coordinates: [ 0.104585380000000, 0.690803660000000, 0.576599110000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 88 coordinates: [ 0.604585380000000, 0.690803660000000, 0.576599110000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 89 coordinates: [ 0.050504010000000, 0.612506390000000, 0.295789090000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 90 coordinates: [ 0.550504010000000, 0.612506390000000, 0.295789090000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 91 coordinates: [ 0.050504010000000, 0.612506390000000, 0.795789090000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 92 coordinates: [ 0.550504010000000, 0.612506390000000, 0.795789090000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 93 coordinates: [ 0.145414620000000, 0.190803660000000, 0.423400890000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 94 coordinates: [ 0.645414620000000, 0.190803660000000, 0.423400890000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 95 coordinates: [ 0.145414620000000, 0.190803660000000, 0.923400890000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 96 coordinates: [ 0.645414620000000, 0.190803660000000, 0.923400890000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 97 coordinates: [ 0.354585380000000, 0.809196340000000, 0.423400890000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 98 coordinates: [ 0.854585380000000, 0.809196340000000, 0.423400890000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 99 coordinates: [ 0.354585380000000, 0.809196340000000, 0.923400890000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 100 coordinates: [ 0.854585380000000, 0.809196340000000, 0.923400890000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 101 coordinates: [ 0.182486205000000, 0.912845060000000, 0.042535105000000 ] mass: 14.006700 reduced_to: 101 - symbol: N # 102 coordinates: [ 0.682486205000000, 0.912845060000000, 0.042535105000000 ] mass: 14.006700 reduced_to: 101 - symbol: N # 103 coordinates: [ 0.182486205000000, 0.912845060000000, 0.542535105000000 ] mass: 14.006700 reduced_to: 101 - symbol: N # 104 coordinates: [ 0.682486205000000, 0.912845060000000, 0.542535105000000 ] mass: 14.006700 reduced_to: 101 - symbol: N # 105 coordinates: [ 0.199495990000000, 0.112506390000000, 0.204210910000000 ] mass: 14.006700 reduced_to: 105 - symbol: N # 106 coordinates: [ 0.699495990000000, 0.112506390000000, 0.204210910000000 ] mass: 14.006700 reduced_to: 105 - symbol: N # 107 coordinates: [ 0.199495990000000, 0.112506390000000, 0.704210910000000 ] mass: 14.006700 reduced_to: 105 - symbol: N # 108 coordinates: [ 0.699495990000000, 0.112506390000000, 0.704210910000000 ] mass: 14.006700 reduced_to: 105 - symbol: N # 109 coordinates: [ 0.449495990000000, 0.387493610000000, 0.295789090000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 110 coordinates: [ 0.949495990000000, 0.387493610000000, 0.295789090000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 111 coordinates: [ 0.449495990000000, 0.387493610000000, 0.795789090000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 112 coordinates: [ 0.949495990000000, 0.387493610000000, 0.795789090000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 113 coordinates: [ 0.300504010000000, 0.887493610000000, 0.204210910000000 ] mass: 14.006700 reduced_to: 113 - symbol: N # 114 coordinates: [ 0.800504010000000, 0.887493610000000, 0.204210910000000 ] mass: 14.006700 reduced_to: 113 - symbol: N # 115 coordinates: [ 0.300504010000000, 0.887493610000000, 0.704210910000000 ] mass: 14.006700 reduced_to: 113 - symbol: N # 116 coordinates: [ 0.800504010000000, 0.887493610000000, 0.704210910000000 ] mass: 14.006700 reduced_to: 113 - symbol: N # 117 coordinates: [ 0.432486205000000, 0.587154940000000, 0.457464895000000 ] mass: 14.006700 reduced_to: 117 - symbol: N # 118 coordinates: [ 0.932486205000000, 0.587154940000000, 0.457464895000000 ] mass: 14.006700 reduced_to: 117 - symbol: N # 119 coordinates: [ 0.432486205000000, 0.587154940000000, 0.957464895000000 ] mass: 14.006700 reduced_to: 117 - symbol: N # 120 coordinates: [ 0.932486205000000, 0.587154940000000, 0.957464895000000 ] mass: 14.006700 reduced_to: 117born_effective_charge:- # 1 (K) - [ 1.225500100000000, -0.079109280000000, 0.000000000000000 ] - [ -0.097577340000000, 1.297568750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.976272030000000 ]- # 2 (K) - [ 1.225500100000000, 0.079109280000000, 0.000000000000000 ] - [ 0.097577340000000, 1.297568750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.976272030000000 ]- # 3 (La) - [ 4.789032800000000, 0.240032130000000, 0.000000000000000 ] - [ -0.298575680000000, 5.374992350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.372149250000000 ]- # 4 (La) - [ 4.789032800000000, -0.240032130000000, 0.000000000000000 ] - [ 0.298575680000000, 5.374992350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.372149250000000 ]- # 5 (Si) - [ 3.477168830000000, 0.117792420000000, 0.000000000000000 ] - [ -0.357700260000000, 4.722287280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.041470320000000 ]- # 6 (Si) - [ 3.477168830000000, -0.117792420000000, 0.000000000000000 ] - [ 0.357700260000000, 4.722287280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.041470320000000 ]- # 7 (C) - [ 1.131593420000000, -1.976620040000000, 0.377545140000000 ] - [ -1.795382550000000, 3.078797840000000, -0.654803510000000 ] - [ 0.280101390000000, -0.556950870000000, 0.167285740000000 ]- # 8 (C) - [ 1.078778060000000, -2.042650100000000, -0.474938710000000 ] - [ -1.687523920000000, 3.346634580000000, 0.788753450000000 ] - [ -0.326517060000000, 0.683097760000000, 0.212674170000000 ]- # 9 (C) - [ 1.078778060000000, -2.042650100000000, 0.474938710000000 ] - [ -1.687523920000000, 3.346634580000000, -0.788753450000000 ] - [ 0.326517060000000, -0.683097760000000, 0.212674170000000 ]- # 10 (C) - [ 1.131593420000000, 1.976620040000000, 0.377545140000000 ] - [ 1.795382550000000, 3.078797840000000, 0.654803510000000 ] - [ 0.280101390000000, 0.556950870000000, 0.167285740000000 ]- # 11 (C) - [ 1.131593420000000, 1.976620040000000, -0.377545140000000 ] - [ 1.795382550000000, 3.078797840000000, -0.654803510000000 ] - [ -0.280101390000000, -0.556950870000000, 0.167285740000000 ]- # 12 (C) - [ 1.131593420000000, -1.976620040000000, -0.377545140000000 ] - [ -1.795382550000000, 3.078797840000000, 0.654803510000000 ] - [ -0.280101390000000, 0.556950870000000, 0.167285740000000 ]- # 13 (C) - [ 1.078778060000000, 2.042650100000000, -0.474938710000000 ] - [ 1.687523920000000, 3.346634580000000, -0.788753450000000 ] - [ -0.326517060000000, -0.683097760000000, 0.212674170000000 ]- # 14 (C) - [ 1.078778060000000, 2.042650100000000, 0.474938710000000 ] - [ 1.687523920000000, 3.346634580000000, 0.788753450000000 ] - [ 0.326517060000000, 0.683097760000000, 0.212674170000000 ]- # 15 (N) - [ -1.983546560000000, 1.443188160000000, 0.035993760000000 ] - [ 1.483265230000000, -3.231720040000000, -0.267965700000000 ] - [ 0.022950590000000, -0.239821160000000, -1.498663520000000 ]- # 16 (N) - [ -1.687881020000000, -1.363748690000000, -0.316867490000000 ] - [ -1.401551830000000, -2.669942660000000, -0.565823870000000 ] - [ -0.232689670000000, -0.469112250000000, -0.759874830000000 ]- # 17 (N) - [ -1.687881020000000, -1.363748690000000, 0.316867490000000 ] - [ -1.401551830000000, -2.669942660000000, 0.565823870000000 ] - [ 0.232689670000000, 0.469112250000000, -0.759874830000000 ]- # 18 (N) - [ -1.585063610000000, -1.357778820000000, -0.342425340000000 ] - [ -1.335799350000000, -2.741333820000000, -0.485649670000000 ] - [ -0.305897370000000, -0.454562450000000, -0.708664640000000 ]- # 19 (N) - [ -1.687881020000000, 1.363748690000000, -0.316867490000000 ] - [ 1.401551830000000, -2.669942660000000, 0.565823870000000 ] - [ -0.232689670000000, 0.469112250000000, -0.759874830000000 ]- # 20 (N) - [ -1.687881020000000, 1.363748690000000, 0.316867490000000 ] - [ 1.401551830000000, -2.669942660000000, -0.565823870000000 ] - [ 0.232689670000000, -0.469112250000000, -0.759874830000000 ]- # 21 (N) - [ -1.983546560000000, -1.443188160000000, -0.035993760000000 ] - [ -1.483265230000000, -3.231720040000000, -0.267965700000000 ] - [ -0.022950590000000, -0.239821160000000, -1.498663520000000 ]- # 22 (N) - [ -1.585063610000000, -1.357778820000000, 0.342425340000000 ] - [ -1.335799350000000, -2.741333820000000, 0.485649670000000 ] - [ 0.305897370000000, 0.454562450000000, -0.708664640000000 ]- # 23 (N) - [ -1.699731140000000, -1.633728160000000, -0.164316290000000 ] - [ -1.299431320000000, -3.479860100000000, -0.343644850000000 ] - [ -0.123498080000000, -0.318942050000000, -1.607702730000000 ]- # 24 (N) - [ -1.585063610000000, 1.357778820000000, 0.342425340000000 ] - [ 1.335799350000000, -2.741333820000000, -0.485649670000000 ] - [ 0.305897370000000, -0.454562450000000, -0.708664640000000 ]- # 25 (N) - [ -1.585063610000000, 1.357778820000000, -0.342425340000000 ] - [ 1.335799350000000, -2.741333820000000, 0.485649670000000 ] - [ -0.305897370000000, 0.454562450000000, -0.708664640000000 ]- # 26 (N) - [ -1.983546560000000, -1.443188160000000, 0.035993760000000 ] - [ -1.483265230000000, -3.231720040000000, 0.267965700000000 ] - [ 0.022950590000000, 0.239821160000000, -1.498663520000000 ]- # 27 (N) - [ -1.699731140000000, 1.633728160000000, -0.164316290000000 ] - [ 1.299431320000000, -3.479860100000000, 0.343644850000000 ] - [ -0.123498080000000, 0.318942050000000, -1.607702730000000 ]- # 28 (N) - [ -1.699731140000000, -1.633728160000000, 0.164316290000000 ] - [ -1.299431320000000, -3.479860100000000, 0.343644850000000 ] - [ 0.123498080000000, 0.318942050000000, -1.607702730000000 ]- # 29 (N) - [ -1.699731140000000, 1.633728160000000, 0.164316290000000 ] - [ 1.299431320000000, -3.479860100000000, -0.343644850000000 ] - [ 0.123498080000000, -0.318942050000000, -1.607702730000000 ]- # 30 (N) - [ -1.983546560000000, 1.443188160000000, -0.035993760000000 ] - [ 1.483265230000000, -3.231720040000000, 0.267965700000000 ] - [ -0.022950590000000, 0.239821160000000, -1.498663520000000 ]dielectric_constant: - [ 3.035610960000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.089130880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.709000730000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0254574000000000, -0.0016182400000000, -0.0002895300000000 ] - [ 0.0006546700000000, -0.0000297600000000, -0.0003850600000000 ] - [ -0.0003526900000000, 0.0000386900000000, -0.0003847700000000 ] - [ 0.0002740800000000, -0.0000117500000000, -0.0003863800000000 ] - [ 0.0000494600000000, -0.0000015900000000, 0.0002707500000000 ] - [ 0.0000494500000000, -0.0000011600000000, 0.0004978000000000 ] - [ 0.0005092200000000, -0.0000887900000000, 0.0005316800000000 ] - [ 0.0005119000000000, -0.0000868900000000, 0.0002389800000000 ] - [ -0.0021002000000000, -0.0004742700000000, 0.0001085500000000 ] - [ 0.0012772500000000, -0.0000247000000000, 0.0001006000000000 ] - [ -0.0051888000000000, -0.0014520800000000, 0.0000976600000000 ] - [ 0.0022261000000000, 0.0001817900000000, 0.0001046700000000 ] - [ 0.0080222400000000, -0.0001316300000000, -0.0032198500000000 ] - [ 0.0079376000000000, -0.0001325700000000, 0.0029888200000000 ] - [ 0.0001740900000000, -0.0000042700000000, 0.0006096900000000 ] - [ 0.0001713400000000, -0.0000011300000000, -0.0008184000000000 ] - [ -0.0065237700000000, -0.0000479400000000, 0.0001684800000000 ] - [ 0.0017364900000000, -0.0000669600000000, 0.0001727000000000 ] - [ -0.0011149300000000, -0.0003163100000000, 0.0001720500000000 ] - [ 0.0008138400000000, 0.0000766100000000, 0.0001698300000000 ] - [ 0.0003877800000000, -0.0001787500000000, -0.0010154700000000 ] - [ 0.0003916100000000, -0.0001788700000000, 0.0006748200000000 ] - [ 0.0031394900000000, 0.0014310100000000, 0.0025008600000000 ] - [ 0.0031288000000000, 0.0014304600000000, -0.0028312800000000 ] - [ 0.0002682100000000, 0.0001822000000000, 0.0006424300000000 ] - [ -0.0029952500000000, 0.0087811400000000, -0.0006321800000000 ] - [ -0.0001452100000000, 0.0009801300000000, 0.0004678500000000 ] - [ -0.0006546900000000, 0.0018340700000000, 0.0003287900000000 ] - [ 0.0010433800000000, -0.0021681300000000, 0.0000607700000000 ] - [ 0.0001850900000000, -0.0002698700000000, 0.0005721900000000 ] - [ 0.0011304800000000, -0.0023674000000000, -0.0000690800000000 ] - [ 0.0004594600000000, -0.0006821400000000, 0.0001987400000000 ] - [ -0.0010766200000000, 0.0024426000000000, -0.0001765200000000 ] - [ -0.0002150500000000, 0.0005406000000000, 0.0003347200000000 ] - [ -0.0007924900000000, 0.0020127200000000, 0.0002010100000000 ] - [ -0.0001294700000000, 0.0003421400000000, 0.0004651000000000 ] - [ 0.0006073600000000, 0.0017804600000000, -0.0003261800000000 ] - [ 0.0003016300000000, 0.0012122800000000, -0.0003918200000000 ] - [ 0.0010514900000000, 0.0027077000000000, -0.0001509000000000 ] - [ 0.0001542800000000, -0.0041847200000000, -0.0026465600000000 ] - [ -0.0004705100000000, -0.0015659800000000, -0.0004039400000000 ] - [ -0.0001610500000000, -0.0009911000000000, -0.0004730600000000 ] - [ -0.0006046400000000, -0.0070069400000000, 0.0018760500000000 ] - [ 0.0002888000000000, -0.0000548700000000, -0.0006494400000000 ] - [ -0.0022069500000000, 0.0060161300000000, 0.0014245800000000 ] - [ 0.0010227900000000, -0.0025649400000000, 0.0001610000000000 ] - [ 0.0001098500000000, -0.0009288800000000, 0.0004702500000000 ] - [ 0.0006280600000000, -0.0018013700000000, 0.0003262500000000 ] - [ -0.0001267100000000, -0.0003469700000000, -0.0004537800000000 ] - [ -0.0030590100000000, -0.0067577000000000, 0.0014823900000000 ] - [ -0.0003725300000000, -0.0008871500000000, -0.0002870300000000 ] - [ -0.0009536800000000, -0.0018926000000000, -0.0001969900000000 ] - [ -0.0017860700000000, -0.0040289900000000, -0.0018815700000000 ] - [ 0.0011397500000000, 0.0023764100000000, 0.0000598200000000 ] - [ 0.0003169000000000, 0.0008376800000000, -0.0001952400000000 ] - [ 0.0008832400000000, 0.0018181700000000, -0.0001113900000000 ] - [ 0.0043195200000000, -0.0044935600000000, -0.0015925000000000 ] - [ -0.0012164700000000, 0.0009739400000000, -0.0009109600000000 ] - [ 0.0003648300000000, -0.0002233500000000, -0.0009441500000000 ] - [ -0.0005750500000000, 0.0003717600000000, -0.0009901200000000 ] - [ 0.0020636300000000, -0.0011450900000000, -0.0005418800000000 ] - [ -0.0017954600000000, -0.0024458400000000, -0.0001195500000000 ] - [ -0.0005187800000000, -0.0013127500000000, 0.0000653400000000 ] - [ -0.0011234900000000, -0.0019355900000000, 0.0001966800000000 ] - [ -0.0001900900000000, 0.0008291400000000, 0.0004821200000000 ] - [ 0.0035967000000000, 0.0022287700000000, 0.0008188100000000 ] - [ 0.0004874500000000, 0.0013419700000000, 0.0001645100000000 ] - [ 0.0010897300000000, 0.0019704300000000, 0.0002949700000000 ] - [ -0.0011398400000000, -0.0011461000000000, 0.0002537900000000 ] - [ -0.0005266500000000, -0.0006507900000000, 0.0002265700000000 ] - [ -0.0017087500000000, -0.0018174900000000, 0.0000571300000000 ] - [ 0.0011019300000000, 0.0024166000000000, 0.0014742800000000 ] - [ 0.0014845700000000, -0.0022985900000000, 0.0001291700000000 ] - [ 0.0002827300000000, -0.0010833300000000, -0.0003389800000000 ] - [ 0.0014834300000000, -0.0021495000000000, -0.0003724000000000 ] - [ 0.0000868000000000, -0.0010267800000000, -0.0002915700000000 ] - [ -0.0013244500000000, 0.0021964900000000, -0.0000254000000000 ] - [ -0.0001271000000000, 0.0009871000000000, -0.0004919100000000 ] - [ -0.0015194500000000, 0.0022504100000000, -0.0000700000000000 ] - [ -0.0001290700000000, 0.0011346900000000, 0.0000122300000000 ] - [ -0.0004885400000000, -0.0003573000000000, 0.0011238400000000 ] - [ -0.0000249300000000, 0.0001404100000000, 0.0008497400000000 ] - [ -0.0015196200000000, -0.0012062000000000, 0.0005721100000000 ] - [ -0.0009828600000000, 0.0017353100000000, 0.0026008900000000 ] - [ 0.0011325100000000, 0.0011088400000000, 0.0003743300000000 ] - [ 0.0005179900000000, 0.0006132700000000, 0.0003451800000000 ] - [ 0.0027758100000000, 0.0042009800000000, -0.0008784200000000 ] - [ -0.0000528900000000, -0.0000597800000000, 0.0005470900000000 ] - [ 0.0033447600000000, 0.0044555500000000, 0.0016748300000000 ] - [ -0.0008783000000000, -0.0006308600000000, 0.0008571500000000 ] - [ 0.0005580200000000, 0.0007353200000000, 0.0008693000000000 ] - [ -0.0005402000000000, -0.0001648400000000, 0.0009505200000000 ] - [ 0.0028471000000000, 0.0007373500000000, -0.0009516000000000 ] - [ -0.0018674400000000, 0.0017751000000000, -0.0001432700000000 ] - [ -0.0005735800000000, 0.0005986200000000, -0.0004116600000000 ] - [ -0.0010937900000000, 0.0011480600000000, -0.0002000400000000 ] - [ -0.0002148400000000, 0.0000215900000000, -0.0004602300000000 ] - [ 0.0043654600000000, -0.0011762900000000, 0.0003247700000000 ] - [ 0.0005647900000000, -0.0006078900000000, -0.0004025400000000 ] - [ 0.0010806900000000, -0.0011594100000000, -0.0001909100000000 ] - [ 0.0002736900000000, 0.0002865200000000, 0.0011118700000000 ] - [ -0.0001958500000000, -0.0002162900000000, 0.0008353800000000 ] - [ -0.0006113300000000, 0.0018669400000000, -0.0006182200000000 ] - [ -0.0012219700000000, -0.0010592300000000, 0.0013858300000000 ] - [ 0.0000269100000000, -0.0004243100000000, 0.0000354700000000 ] - [ -0.0004303200000000, 0.0008057000000000, -0.0016511900000000 ] - [ -0.0000889500000000, -0.0005524700000000, -0.0017074900000000 ] - [ -0.0008945700000000, 0.0008778500000000, -0.0001551500000000 ] - [ -0.0007009100000000, -0.0010457100000000, 0.0010774900000000 ] - [ 0.0035256300000000, 0.0040407400000000, 0.0002613700000000 ] - [ -0.0003636000000000, -0.0005816900000000, 0.0009852800000000 ] - [ 0.0007344500000000, 0.0003216100000000, 0.0010660900000000 ] - [ -0.0006083300000000, 0.0003929000000000, -0.0002832800000000 ] - [ -0.0001513700000000, -0.0008373100000000, -0.0019667100000000 ] - [ -0.0010715900000000, 0.0004673600000000, -0.0017824400000000 ] - [ -0.0002657500000000, -0.0009690400000000, -0.0002305300000000 ] - [ -0.0009257400000000, 0.0008369200000000, -0.0010470600000000 ] - [ 0.0046128000000000, -0.0046252000000000, -0.0003665000000000 ] - [ -0.0002759900000000, 0.0002230500000000, -0.0009728100000000 ] - [ 0.0006575400000000, -0.0003642900000000, -0.0010181300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0016193200000000, -0.0165279800000000, -0.0002911700000000 ] - [ -0.0000322600000000, -0.0000657400000000, -0.0003832600000000 ] - [ 0.0000389500000000, -0.0001051800000000, -0.0003827800000000 ] - [ -0.0000130400000000, -0.0000234600000000, -0.0003834800000000 ] - [ 0.0000051200000000, 0.0000829000000000, 0.0003886000000000 ] - [ -0.0000021900000000, 0.0000830300000000, 0.0003741300000000 ] - [ 0.0000891500000000, 0.0005489900000000, 0.0005456500000000 ] - [ 0.0000836600000000, 0.0005501200000000, 0.0002207900000000 ] - [ 0.0003674000000000, 0.0012173600000000, 0.0001009700000000 ] - [ -0.0000975900000000, 0.0001519700000000, 0.0000952500000000 ] - [ 0.0004346800000000, 0.0039607500000000, 0.0001061200000000 ] - [ -0.0002043200000000, 0.0002429900000000, 0.0000999500000000 ] - [ -0.0000154900000000, -0.0032418900000000, -0.0000732400000000 ] - [ -0.0000000100000000, -0.0032382900000000, -0.0001124400000000 ] - [ -0.0000043200000000, -0.0002948100000000, -0.0000788400000000 ] - [ -0.0000059300000000, -0.0002995800000000, -0.0001141200000000 ] - [ -0.0015355600000000, 0.0067770200000000, 0.0001444900000000 ] - [ -0.0001057600000000, 0.0002573700000000, 0.0001571600000000 ] - [ 0.0001558600000000, 0.0004577100000000, 0.0001529100000000 ] - [ -0.0000555200000000, 0.0000881300000000, 0.0001605800000000 ] - [ 0.0000425000000000, -0.0005591500000000, -0.0002515100000000 ] - [ 0.0000509300000000, -0.0005588100000000, -0.0000574300000000 ] - [ -0.0006594800000000, -0.0019023000000000, -0.0012005800000000 ] - [ -0.0006474100000000, -0.0018980700000000, 0.0008807400000000 ] - [ -0.0005630000000000, 0.0017374200000000, 0.0003151700000000 ] - [ 0.0002775600000000, 0.0072969100000000, 0.0001027500000000 ] - [ -0.0004265300000000, 0.0014704600000000, 0.0003839900000000 ] - [ -0.0004114000000000, 0.0014392700000000, 0.0003893600000000 ] - [ 0.0005289800000000, -0.0011876500000000, 0.0002527800000000 ] - [ 0.0008752500000000, -0.0015749800000000, 0.0003828900000000 ] - [ 0.0004554100000000, -0.0010714800000000, 0.0002572300000000 ] - [ 0.0013660800000000, -0.0024826800000000, -0.0002557900000000 ] - [ -0.0003957200000000, 0.0011541000000000, 0.0000022800000000 ] - [ -0.0007368500000000, 0.0015318100000000, 0.0001335500000000 ] - [ 0.0001083000000000, 0.0002204700000000, 0.0006468200000000 ] - [ -0.0008118900000000, 0.0016482200000000, 0.0001307900000000 ] - [ 0.0003798700000000, 0.0013794900000000, -0.0004088500000000 ] - [ 0.0001858600000000, 0.0010815000000000, -0.0005128000000000 ] - [ 0.0004616100000000, 0.0014425500000000, -0.0003833000000000 ] - [ -0.0031863000000000, -0.0000316000000000, 0.0005537300000000 ] - [ -0.0005807200000000, -0.0017061100000000, -0.0002826500000000 ] - [ -0.0003750200000000, -0.0013855100000000, -0.0003943000000000 ] - [ -0.0039140500000000, -0.0027936600000000, -0.0013402200000000 ] - [ -0.0002928600000000, -0.0013221000000000, -0.0004179000000000 ] - [ 0.0011333900000000, 0.0045457600000000, 0.0006778000000000 ] - [ 0.0001971100000000, -0.0010399600000000, 0.0004834700000000 ] - [ 0.0003362900000000, -0.0013121900000000, 0.0004152400000000 ] - [ 0.0003423000000000, -0.0013236400000000, 0.0004102300000000 ] - [ -0.0005332200000000, -0.0012092500000000, -0.0002358600000000 ] - [ -0.0000713100000000, 0.0032088500000000, -0.0021919600000000 ] - [ -0.0006173500000000, -0.0013333800000000, -0.0001946900000000 ] - [ -0.0005939900000000, -0.0012620000000000, -0.0000794000000000 ] - [ 0.0012414900000000, 0.0059516400000000, 0.0017857600000000 ] - [ 0.0007270700000000, 0.0014997700000000, -0.0001556200000000 ] - [ 0.0006787700000000, 0.0014695500000000, -0.0003062200000000 ] - [ 0.0006400500000000, 0.0013724400000000, -0.0001959600000000 ] - [ 0.0011421100000000, -0.0039322900000000, -0.0010891300000000 ] - [ -0.0000269800000000, -0.0001758700000000, -0.0010134800000000 ] - [ -0.0001567400000000, -0.0000396600000000, -0.0009858600000000 ] - [ -0.0001294500000000, 0.0000370700000000, -0.0009826900000000 ] - [ -0.0020933000000000, -0.0007671300000000, 0.0010529600000000 ] - [ -0.0008430300000000, -0.0015964900000000, 0.0001623500000000 ] - [ -0.0007985500000000, -0.0016518300000000, 0.0002583900000000 ] - [ -0.0008046700000000, -0.0016226000000000, 0.0001851900000000 ] - [ 0.0007468500000000, 0.0016731900000000, 0.0001950900000000 ] - [ -0.0005521400000000, 0.0025653800000000, -0.0007571900000000 ] - [ 0.0007901800000000, 0.0016502900000000, 0.0001732600000000 ] - [ 0.0007981900000000, 0.0016298900000000, 0.0000993000000000 ] - [ -0.0008123100000000, -0.0008704100000000, 0.0003094200000000 ] - [ -0.0007551900000000, -0.0008246400000000, 0.0004745800000000 ] - [ -0.0007920300000000, -0.0008467300000000, 0.0003088400000000 ] - [ 0.0008223900000000, -0.0013521400000000, -0.0004007500000000 ] - [ 0.0006471500000000, -0.0016676200000000, -0.0000334800000000 ] - [ 0.0008640100000000, -0.0017356200000000, -0.0001487300000000 ] - [ 0.0002786500000000, -0.0014605900000000, -0.0007237900000000 ] - [ 0.0009332800000000, -0.0018073400000000, -0.0001440600000000 ] - [ -0.0007299500000000, 0.0015395300000000, -0.0002120000000000 ] - [ -0.0009580300000000, 0.0016254200000000, -0.0003181000000000 ] - [ -0.0006588300000000, 0.0014638700000000, -0.0002141100000000 ] - [ -0.0013174900000000, 0.0018199400000000, 0.0003640400000000 ] - [ -0.0001938700000000, 0.0000007600000000, 0.0010376800000000 ] - [ -0.0000393500000000, 0.0001621500000000, 0.0009864500000000 ] - [ -0.0001520500000000, 0.0003485600000000, 0.0009086300000000 ] - [ 0.0008953200000000, 0.0023527900000000, 0.0008748500000000 ] - [ 0.0008914900000000, 0.0009227700000000, 0.0001287600000000 ] - [ 0.0008253400000000, 0.0008633700000000, 0.0002909800000000 ] - [ 0.0024491900000000, 0.0003749600000000, 0.0009986900000000 ] - [ 0.0008471900000000, 0.0008901500000000, 0.0002958200000000 ] - [ -0.0010401100000000, -0.0031538700000000, 0.0005184900000000 ] - [ -0.0001182400000000, 0.0000677900000000, 0.0009551100000000 ] - [ -0.0002105100000000, -0.0000748000000000, 0.0010823000000000 ] - [ -0.0000841100000000, 0.0001373500000000, 0.0009706700000000 ] - [ 0.0012671600000000, 0.0025574200000000, -0.0008550500000000 ] - [ -0.0006208000000000, 0.0008118900000000, -0.0002511100000000 ] - [ -0.0008149400000000, 0.0008665000000000, -0.0003268300000000 ] - [ -0.0007875700000000, 0.0008445600000000, -0.0003219600000000 ] - [ 0.0010224300000000, -0.0009314200000000, -0.0003512200000000 ] - [ 0.0028124000000000, 0.0007138500000000, 0.0002334800000000 ] - [ 0.0008545300000000, -0.0008927200000000, -0.0002801300000000 ] - [ 0.0008203500000000, -0.0008654200000000, -0.0002773000000000 ] - [ 0.0002874700000000, 0.0003406800000000, 0.0009858200000000 ] - [ 0.0001212600000000, 0.0001541600000000, 0.0009383700000000 ] - [ 0.0012330200000000, 0.0025163300000000, 0.0011018100000000 ] - [ 0.0001627200000000, 0.0005030100000000, 0.0010649500000000 ] - [ -0.0001267100000000, 0.0006087100000000, -0.0007650100000000 ] - [ 0.0002662100000000, 0.0002547500000000, -0.0008671700000000 ] - [ -0.0002714400000000, 0.0011199000000000, -0.0008692700000000 ] - [ 0.0004301600000000, 0.0001815700000000, -0.0012905000000000 ] - [ 0.0000858600000000, -0.0002874900000000, 0.0009730700000000 ] - [ -0.0008238900000000, -0.0034997400000000, 0.0014169700000000 ] - [ 0.0001213800000000, -0.0002163200000000, 0.0009627000000000 ] - [ -0.0000101400000000, -0.0004325500000000, 0.0008437600000000 ] - [ 0.0000612000000000, -0.0000984100000000, -0.0010648800000000 ] - [ -0.0003346200000000, 0.0002650000000000, -0.0011635600000000 ] - [ 0.0002261000000000, -0.0001692900000000, -0.0006387400000000 ] - [ -0.0004712700000000, 0.0007528100000000, -0.0010619700000000 ] - [ 0.0002952800000000, -0.0003416700000000, -0.0009577300000000 ] - [ 0.0014772300000000, -0.0040792100000000, -0.0008774700000000 ] - [ 0.0002102700000000, -0.0001581200000000, -0.0009841500000000 ] - [ 0.0001467200000000, -0.0001814700000000, -0.0009921800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0087046600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005828000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003560500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002137500000000 ] - [ -0.0001117900000000, -0.0000070600000000, 0.0006605800000000 ] - [ 0.0001117900000000, 0.0000070600000000, 0.0006605800000000 ] - [ 0.0001443700000000, -0.0001633100000000, -0.0000068200000000 ] - [ -0.0001443700000000, 0.0001633100000000, -0.0000068200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023782500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003462200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004953900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001010800000000 ] - [ -0.0035165600000000, -0.0002430200000000, -0.0025013800000000 ] - [ 0.0035165600000000, 0.0002430200000000, -0.0025013800000000 ] - [ 0.0003757300000000, -0.0000104000000000, 0.0013419700000000 ] - [ -0.0003757300000000, 0.0000104000000000, 0.0013419700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032586900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003616400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015342200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006335500000000 ] - [ -0.0008451900000000, 0.0003557700000000, 0.0007655600000000 ] - [ 0.0008451900000000, -0.0003557700000000, 0.0007655600000000 ] - [ 0.0024990900000000, 0.0005468100000000, 0.0004233600000000 ] - [ -0.0024990900000000, -0.0005468100000000, 0.0004233600000000 ] - [ -0.0004403300000000, 0.0014804900000000, 0.0003886500000000 ] - [ -0.0004838500000000, 0.0022456000000000, -0.0001176800000000 ] - [ -0.0003265700000000, 0.0012783900000000, 0.0004325200000000 ] - [ -0.0002435500000000, 0.0011197300000000, 0.0004672600000000 ] - [ 0.0004004200000000, -0.0009214900000000, 0.0003026500000000 ] - [ 0.0007559200000000, -0.0010979200000000, 0.0003452700000000 ] - [ 0.0009015300000000, -0.0018474000000000, 0.0000766300000000 ] - [ 0.0003510200000000, -0.0015280800000000, 0.0003120500000000 ] - [ -0.0007559200000000, 0.0010979200000000, 0.0003452700000000 ] - [ -0.0004004200000000, 0.0009214900000000, 0.0003026500000000 ] - [ -0.0003510200000000, 0.0015280800000000, 0.0003120500000000 ] - [ -0.0009015300000000, 0.0018474000000000, 0.0000766300000000 ] - [ 0.0003014600000000, 0.0012659900000000, -0.0004322400000000 ] - [ 0.0006672600000000, 0.0018204600000000, -0.0002178600000000 ] - [ 0.0004629300000000, 0.0015591800000000, -0.0003272800000000 ] - [ -0.0013356400000000, 0.0027852400000000, -0.0000766200000000 ] - [ -0.0006672600000000, -0.0018204600000000, -0.0002178600000000 ] - [ -0.0003014600000000, -0.0012659900000000, -0.0004322400000000 ] - [ 0.0013356400000000, -0.0027852400000000, -0.0000766200000000 ] - [ -0.0004629300000000, -0.0015591800000000, -0.0003272800000000 ] - [ 0.0004838500000000, -0.0022456000000000, -0.0001176800000000 ] - [ 0.0004403300000000, -0.0014804900000000, 0.0003886500000000 ] - [ 0.0002435500000000, -0.0011197300000000, 0.0004672600000000 ] - [ 0.0003265700000000, -0.0012783900000000, 0.0004325200000000 ] - [ -0.0006841400000000, -0.0014823300000000, -0.0001771600000000 ] - [ -0.0012943600000000, -0.0051003000000000, 0.0011062800000000 ] - [ -0.0006146800000000, -0.0013184000000000, -0.0002044100000000 ] - [ -0.0006189500000000, -0.0012379600000000, -0.0000972500000000 ] - [ 0.0012943600000000, 0.0051003000000000, 0.0011062800000000 ] - [ 0.0006841400000000, 0.0014823300000000, -0.0001771600000000 ] - [ 0.0006189500000000, 0.0012379600000000, -0.0000972500000000 ] - [ 0.0006146800000000, 0.0013184000000000, -0.0002044100000000 ] - [ -0.0002344200000000, 0.0005293300000000, 0.0004475900000000 ] - [ -0.0001737600000000, 0.0001494500000000, -0.0007498700000000 ] - [ -0.0001334400000000, -0.0000173000000000, -0.0016723200000000 ] - [ -0.0001621700000000, 0.0000396800000000, -0.0012106100000000 ] - [ -0.0016150100000000, -0.0010407000000000, 0.0026920200000000 ] - [ -0.0010511200000000, -0.0017671900000000, 0.0002425000000000 ] - [ -0.0010036500000000, -0.0015678500000000, -0.0002608200000000 ] - [ -0.0007028000000000, -0.0016003800000000, 0.0000488100000000 ] - [ 0.0010511200000000, 0.0017671900000000, 0.0002425000000000 ] - [ 0.0016150100000000, 0.0010407000000000, 0.0026920200000000 ] - [ 0.0007028000000000, 0.0016003800000000, 0.0000488100000000 ] - [ 0.0010036500000000, 0.0015678500000000, -0.0002608200000000 ] - [ -0.0007390800000000, -0.0008020100000000, 0.0002592200000000 ] - [ -0.0011169400000000, -0.0011261200000000, -0.0001001500000000 ] - [ -0.0009514600000000, -0.0009973400000000, 0.0003267700000000 ] - [ -0.0001705100000000, -0.0020489600000000, 0.0004301500000000 ] - [ 0.0009681400000000, -0.0015258500000000, -0.0004862900000000 ] - [ 0.0005753000000000, -0.0013383300000000, -0.0002839100000000 ] - [ 0.0004457100000000, -0.0018094300000000, -0.0002373900000000 ] - [ 0.0010378800000000, -0.0019192100000000, -0.0000909700000000 ] - [ -0.0005753000000000, 0.0013383300000000, -0.0002839100000000 ] - [ -0.0009681400000000, 0.0015258500000000, -0.0004862900000000 ] - [ -0.0010378800000000, 0.0019192100000000, -0.0000909700000000 ] - [ -0.0004457100000000, 0.0018094300000000, -0.0002373900000000 ] - [ 0.0000795800000000, -0.0000088700000000, 0.0005391100000000 ] - [ -0.0004620900000000, -0.0002975400000000, 0.0004644400000000 ] - [ -0.0006058600000000, -0.0004516700000000, 0.0015329300000000 ] - [ 0.0010867900000000, -0.0001559200000000, 0.0019119300000000 ] - [ 0.0011169400000000, 0.0011261200000000, -0.0001001500000000 ] - [ 0.0007390800000000, 0.0008020100000000, 0.0002592200000000 ] - [ 0.0001705100000000, 0.0020489600000000, 0.0004301500000000 ] - [ 0.0009514600000000, 0.0009973400000000, 0.0003267700000000 ] - [ -0.0013135700000000, -0.0021154500000000, 0.0007231700000000 ] - [ -0.0001879500000000, 0.0000352200000000, 0.0010754200000000 ] - [ -0.0000039200000000, 0.0003202500000000, 0.0004654500000000 ] - [ -0.0000675800000000, 0.0002335100000000, 0.0008296000000000 ] - [ -0.0012576800000000, 0.0004542600000000, 0.0011394500000000 ] - [ -0.0009692200000000, 0.0010427200000000, 0.0000218800000000 ] - [ -0.0007176800000000, 0.0006650900000000, -0.0006125800000000 ] - [ -0.0007333900000000, 0.0007535100000000, -0.0004749400000000 ] - [ 0.0009692200000000, -0.0010427200000000, 0.0000218800000000 ] - [ 0.0012576800000000, -0.0004542600000000, 0.0011394500000000 ] - [ 0.0007333900000000, -0.0007535100000000, -0.0004749400000000 ] - [ 0.0007176800000000, -0.0006650900000000, -0.0006125800000000 ] - [ 0.0004620900000000, 0.0002975400000000, 0.0004644400000000 ] - [ -0.0000795800000000, 0.0000088700000000, 0.0005391100000000 ] - [ -0.0010867900000000, 0.0001559200000000, 0.0019119300000000 ] - [ 0.0006058600000000, 0.0004516700000000, 0.0015329300000000 ] - [ 0.0008595700000000, 0.0001559100000000, -0.0013496400000000 ] - [ -0.0003327400000000, 0.0004692900000000, -0.0011393400000000 ] - [ -0.0005983700000000, 0.0000104400000000, -0.0013909500000000 ] - [ 0.0006390600000000, -0.0001781700000000, -0.0013199100000000 ] - [ 0.0001879500000000, -0.0000352200000000, 0.0010754200000000 ] - [ 0.0013135700000000, 0.0021154500000000, 0.0007231700000000 ] - [ 0.0000675800000000, -0.0002335100000000, 0.0008296000000000 ] - [ 0.0000039200000000, -0.0003202500000000, 0.0004654500000000 ] - [ 0.0003327400000000, -0.0004692900000000, -0.0011393400000000 ] - [ -0.0008595700000000, -0.0001559100000000, -0.0013496400000000 ] - [ -0.0006390600000000, 0.0001781700000000, -0.0013199100000000 ] - [ 0.0005983700000000, -0.0000104400000000, -0.0013909500000000 ] - [ 0.0001737600000000, -0.0001494500000000, -0.0007498700000000 ] - [ 0.0002344200000000, -0.0005293300000000, 0.0004475900000000 ] - [ 0.0001621700000000, -0.0000396800000000, -0.0012106100000000 ] - [ 0.0001334400000000, 0.0000173000000000, -0.0016723200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0079844900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001852200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011234300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005577400000000 ] - [ 0.0001139400000000, 0.0000068700000000, 0.0001082400000000 ] - [ -0.0001139400000000, -0.0000068700000000, 0.0001082400000000 ] - [ -0.0001467500000000, 0.0001622400000000, 0.0007755200000000 ] - [ 0.0001467500000000, -0.0001622400000000, 0.0007755200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021567400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001382900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006921100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003181300000000 ] - [ 0.0035086600000000, 0.0002455100000000, 0.0023060300000000 ] - [ -0.0035086600000000, -0.0002455100000000, 0.0023060300000000 ] - [ -0.0003702600000000, 0.0000089700000000, -0.0015525200000000 ] - [ 0.0003702600000000, -0.0000089700000000, -0.0015525200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036016700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006860100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012000500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003017900000000 ] - [ 0.0008504000000000, -0.0003588400000000, -0.0010913700000000 ] - [ -0.0008504000000000, 0.0003588400000000, -0.0010913700000000 ] - [ -0.0024926900000000, -0.0005529600000000, -0.0007627200000000 ] - [ 0.0024926900000000, 0.0005529600000000, -0.0007627200000000 ] - [ -0.0003272600000000, 0.0012931700000000, 0.0004068400000000 ] - [ -0.0002913100000000, 0.0005662500000000, 0.0009109000000000 ] - [ -0.0004488400000000, 0.0015106000000000, 0.0003588400000000 ] - [ -0.0005284600000000, 0.0016601800000000, 0.0003272900000000 ] - [ 0.0008617400000000, -0.0017906000000000, 0.0000940400000000 ] - [ 0.0005092200000000, -0.0016228500000000, 0.0000496700000000 ] - [ 0.0003642600000000, -0.0008692800000000, 0.0003214000000000 ] - [ 0.0009070500000000, -0.0011821100000000, 0.0000868600000000 ] - [ -0.0005092200000000, 0.0016228500000000, 0.0000496700000000 ] - [ -0.0008617400000000, 0.0017906000000000, 0.0000940400000000 ] - [ -0.0009070500000000, 0.0011821100000000, 0.0000868600000000 ] - [ -0.0003642600000000, 0.0008692800000000, 0.0003214000000000 ] - [ 0.0004754300000000, 0.0015238300000000, -0.0003612900000000 ] - [ 0.0001089900000000, 0.0009695900000000, -0.0005737600000000 ] - [ 0.0003068100000000, 0.0012170800000000, -0.0004664000000000 ] - [ 0.0020944100000000, 0.0000082600000000, -0.0007216200000000 ] - [ -0.0001089900000000, -0.0009695900000000, -0.0005737600000000 ] - [ -0.0004754300000000, -0.0015238300000000, -0.0003612900000000 ] - [ -0.0020944100000000, -0.0000082600000000, -0.0007216200000000 ] - [ -0.0003068100000000, -0.0012170800000000, -0.0004664000000000 ] - [ 0.0002913100000000, -0.0005662500000000, 0.0009109000000000 ] - [ 0.0003272600000000, -0.0012931700000000, 0.0004068400000000 ] - [ 0.0005284600000000, -0.0016601800000000, 0.0003272900000000 ] - [ 0.0004488400000000, -0.0015106000000000, 0.0003588400000000 ] - [ -0.0005807100000000, -0.0012341000000000, -0.0002219500000000 ] - [ 0.0000075800000000, 0.0023856400000000, -0.0015072100000000 ] - [ -0.0006435500000000, -0.0013885100000000, -0.0001937500000000 ] - [ -0.0006472000000000, -0.0014785200000000, -0.0002985600000000 ] - [ -0.0000075800000000, -0.0023856400000000, -0.0015072100000000 ] - [ 0.0005807100000000, 0.0012341000000000, -0.0002219500000000 ] - [ 0.0006472000000000, 0.0014785200000000, -0.0002985600000000 ] - [ 0.0006435500000000, 0.0013885100000000, -0.0001937500000000 ] - [ -0.0000799400000000, -0.0003592500000000, -0.0024103300000000 ] - [ -0.0001319000000000, 0.0000050900000000, -0.0012169800000000 ] - [ -0.0001772700000000, 0.0001818600000000, -0.0002923400000000 ] - [ -0.0001521500000000, 0.0001294000000000, -0.0007549800000000 ] - [ 0.0000877300000000, -0.0022963300000000, -0.0023884600000000 ] - [ -0.0005470500000000, -0.0015000000000000, 0.0001158500000000 ] - [ -0.0005951000000000, -0.0016967400000000, 0.0006213400000000 ] - [ -0.0008952400000000, -0.0016603200000000, 0.0003134800000000 ] - [ 0.0005470500000000, 0.0015000000000000, 0.0001158500000000 ] - [ -0.0000877300000000, 0.0022963300000000, -0.0023884600000000 ] - [ 0.0008952400000000, 0.0016603200000000, 0.0003134800000000 ] - [ 0.0005951000000000, 0.0016967400000000, 0.0006213400000000 ] - [ -0.0009097200000000, -0.0009424300000000, 0.0003428900000000 ] - [ -0.0005320300000000, -0.0006204600000000, 0.0007044900000000 ] - [ -0.0006981000000000, -0.0007503600000000, 0.0002806100000000 ] - [ -0.0014772000000000, 0.0002980200000000, 0.0001799900000000 ] - [ 0.0006303900000000, -0.0017432300000000, 0.0001240700000000 ] - [ 0.0010193200000000, -0.0019208600000000, -0.0000813400000000 ] - [ 0.0011508100000000, -0.0014588600000000, -0.0001208400000000 ] - [ 0.0005612900000000, -0.0013502400000000, -0.0002666700000000 ] - [ -0.0010193200000000, 0.0019208600000000, -0.0000813400000000 ] - [ -0.0006303900000000, 0.0017432300000000, 0.0001240700000000 ] - [ -0.0005612900000000, 0.0013502400000000, -0.0002666700000000 ] - [ -0.0011508100000000, 0.0014588600000000, -0.0001208400000000 ] - [ -0.0003889600000000, -0.0001529800000000, 0.0014239800000000 ] - [ 0.0001556200000000, 0.0001369900000000, 0.0015005600000000 ] - [ 0.0002959100000000, 0.0002876800000000, 0.0004361700000000 ] - [ -0.0014139200000000, 0.0000011900000000, 0.0000666700000000 ] - [ 0.0005320300000000, 0.0006204600000000, 0.0007044900000000 ] - [ 0.0009097200000000, 0.0009424300000000, 0.0003428900000000 ] - [ 0.0014772000000000, -0.0002980200000000, 0.0001799900000000 ] - [ 0.0006981000000000, 0.0007503600000000, 0.0002806100000000 ] - [ 0.0011135000000000, 0.0024918200000000, 0.0011963400000000 ] - [ -0.0000074500000000, 0.0003373900000000, 0.0008455700000000 ] - [ -0.0001876500000000, 0.0000612900000000, 0.0014648300000000 ] - [ -0.0001245100000000, 0.0001476000000000, 0.0011024200000000 ] - [ -0.0003970700000000, 0.0012912700000000, -0.0017387000000000 ] - [ -0.0006787200000000, 0.0007030800000000, -0.0006266100000000 ] - [ -0.0009328900000000, 0.0010847100000000, 0.0000091200000000 ] - [ -0.0009198300000000, 0.0009946400000000, -0.0001295300000000 ] - [ 0.0006787200000000, -0.0007030800000000, -0.0006266100000000 ] - [ 0.0003970700000000, -0.0012912700000000, -0.0017387000000000 ] - [ 0.0009198300000000, -0.0009946400000000, -0.0001295300000000 ] - [ 0.0009328900000000, -0.0010847100000000, 0.0000091200000000 ] - [ -0.0001556200000000, -0.0001369900000000, 0.0015005600000000 ] - [ 0.0003889600000000, 0.0001529800000000, 0.0014239800000000 ] - [ 0.0014139200000000, -0.0000011900000000, 0.0000666700000000 ] - [ -0.0002959100000000, -0.0002876800000000, 0.0004361700000000 ] - [ -0.0006733000000000, 0.0002210000000000, -0.0005770600000000 ] - [ 0.0005269500000000, -0.0000924800000000, -0.0007909400000000 ] - [ 0.0007896800000000, 0.0003649600000000, -0.0005342900000000 ] - [ -0.0004464400000000, 0.0005498000000000, -0.0006033500000000 ] - [ 0.0000074500000000, -0.0003373900000000, 0.0008455700000000 ] - [ -0.0011135000000000, -0.0024918200000000, 0.0011963400000000 ] - [ 0.0001245100000000, -0.0001476000000000, 0.0011024200000000 ] - [ 0.0001876500000000, -0.0000612900000000, 0.0014648300000000 ] - [ -0.0005269500000000, 0.0000924800000000, -0.0007909400000000 ] - [ 0.0006733000000000, -0.0002210000000000, -0.0005770600000000 ] - [ 0.0004464400000000, -0.0005498000000000, -0.0006033500000000 ] - [ -0.0007896800000000, -0.0003649600000000, -0.0005342900000000 ] - [ 0.0001319000000000, -0.0000050900000000, -0.0012169800000000 ] - [ 0.0000799400000000, 0.0003592500000000, -0.0024103300000000 ] - [ 0.0001521500000000, -0.0001294000000000, -0.0007549800000000 ] - [ 0.0001772700000000, -0.0001818600000000, -0.0002923400000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0020986100000000, 0.0003663000000000, -0.0003854300000000 ] - [ 0.0012814900000000, -0.0000946800000000, -0.0003811500000000 ] - [ -0.0051913700000000, 0.0004302200000000, -0.0003848100000000 ] - [ 0.0022237900000000, -0.0002091200000000, -0.0003842600000000 ] - [ 0.0080093000000000, 0.0000091100000000, -0.0031431400000000 ] - [ 0.0079377100000000, 0.0000102900000000, 0.0038743400000000 ] - [ 0.0001686500000000, 0.0000062900000000, 0.0007619400000000 ] - [ 0.0001755100000000, 0.0000068800000000, 0.0000111500000000 ] - [ -0.1218673700000000, -0.0064545100000000, 0.0000232200000000 ] - [ 0.0108190400000000, 0.0005794800000000, 0.0001123400000000 ] - [ -0.0043643400000000, -0.0002628800000000, 0.0001102700000000 ] - [ 0.0035631600000000, 0.0002622100000000, 0.0001083800000000 ] - [ 0.0032705300000000, -0.0010286300000000, 0.0077693800000000 ] - [ 0.0033033500000000, -0.0010054400000000, -0.0079418700000000 ] - [ 0.0031953000000000, -0.0005014400000000, -0.0067621100000000 ] - [ 0.0032285500000000, -0.0005155900000000, 0.0065245700000000 ] - [ -0.0154750400000000, -0.0078155800000000, 0.0000946800000000 ] - [ 0.0045859700000000, 0.0010873400000000, 0.0001734700000000 ] - [ -0.0178138900000000, 0.0068047400000000, 0.0002279000000000 ] - [ 0.0051595900000000, -0.0006592400000000, 0.0001611800000000 ] - [ 0.0116021600000000, -0.0027040600000000, -0.0018632600000000 ] - [ 0.0115615400000000, -0.0026653000000000, 0.0015065600000000 ] - [ 0.0004549500000000, -0.0000858000000000, -0.0002858700000000 ] - [ 0.0004670600000000, -0.0000860900000000, -0.0000431700000000 ] - [ 0.0009458300000000, -0.0008869600000000, 0.0008874200000000 ] - [ -0.0024929800000000, 0.0049948000000000, -0.0005690200000000 ] - [ 0.0012562800000000, -0.0013960000000000, 0.0008961100000000 ] - [ 0.0034357100000000, -0.0033019400000000, 0.0027139500000000 ] - [ 0.0027728300000000, -0.0051752100000000, -0.0008232300000000 ] - [ 0.0139378400000000, -0.0248673700000000, -0.0057433900000000 ] - [ 0.0012978600000000, -0.0026762700000000, -0.0000427800000000 ] - [ 0.0000929800000000, -0.0001653900000000, 0.0005835300000000 ] - [ 0.0128407200000000, -0.0224520100000000, 0.0062227800000000 ] - [ 0.0015175600000000, -0.0024708200000000, 0.0012219600000000 ] - [ -0.0011687500000000, 0.0025511100000000, -0.0001868200000000 ] - [ 0.0000377100000000, 0.0000343700000000, 0.0004401000000000 ] - [ 0.0027328000000000, 0.0053223000000000, 0.0003941700000000 ] - [ 0.0119862900000000, 0.0199960700000000, 0.0036844300000000 ] - [ 0.0011552000000000, 0.0027715200000000, -0.0002016300000000 ] - [ -0.0002664300000000, 0.0001448300000000, -0.0007057400000000 ] - [ 0.0112766300000000, 0.0173640600000000, -0.0045111200000000 ] - [ 0.0019538400000000, 0.0025270100000000, -0.0011781900000000 ] - [ -0.0010603000000000, -0.0026768600000000, -0.0000754700000000 ] - [ 0.0003754300000000, -0.0000237500000000, -0.0005813800000000 ] - [ -0.0017276900000000, 0.0022185300000000, 0.0013650600000000 ] - [ 0.0017261300000000, -0.0036853600000000, -0.0000983400000000 ] - [ 0.0041640600000000, -0.0060192200000000, -0.0019548300000000 ] - [ 0.0020389400000000, -0.0041993300000000, -0.0001077100000000 ] - [ 0.0011407000000000, 0.0018507500000000, -0.0008917000000000 ] - [ 0.0021785400000000, 0.0030403300000000, -0.0025910000000000 ] - [ 0.0006760400000000, 0.0011178200000000, -0.0008378300000000 ] - [ -0.0026339100000000, -0.0052776300000000, 0.0009907600000000 ] - [ 0.0033726000000000, 0.0056548400000000, 0.0022155000000000 ] - [ 0.0023986700000000, 0.0045610700000000, 0.0005005500000000 ] - [ -0.0013825200000000, -0.0025804200000000, -0.0013850100000000 ] - [ 0.0019404800000000, 0.0038422200000000, 0.0004498500000000 ] - [ 0.0040043200000000, -0.0013167600000000, -0.0009288500000000 ] - [ -0.0023255500000000, 0.0016778400000000, -0.0008827300000000 ] - [ 0.0108833100000000, -0.0023869200000000, -0.0001292100000000 ] - [ -0.0035367000000000, 0.0021185200000000, -0.0010803700000000 ] - [ -0.0017628500000000, -0.0035525700000000, -0.0014246300000000 ] - [ -0.0032793000000000, -0.0036388600000000, 0.0004451200000000 ] - [ 0.0010602700000000, 0.0004077400000000, 0.0018299100000000 ] - [ -0.0026569300000000, -0.0032469000000000, -0.0006167300000000 ] - [ -0.0016607900000000, -0.0003397000000000, -0.0000878900000000 ] - [ -0.0001971900000000, -0.0003432200000000, 0.0017933900000000 ] - [ -0.0010327800000000, 0.0000503500000000, 0.0009821200000000 ] - [ 0.0026627000000000, 0.0036901300000000, -0.0014585400000000 ] - [ -0.0045787100000000, -0.0036027200000000, -0.0003924800000000 ] - [ 0.0143162600000000, 0.0089884800000000, 0.0043596900000000 ] - [ -0.0019022500000000, -0.0018745200000000, 0.0000492200000000 ] - [ 0.0002857300000000, 0.0000904200000000, 0.0007087300000000 ] - [ 0.0188478900000000, -0.0084499100000000, 0.0020216300000000 ] - [ -0.0031872100000000, 0.0010124200000000, -0.0007880100000000 ] - [ 0.0019413900000000, -0.0025496800000000, 0.0001583200000000 ] - [ -0.0002850100000000, -0.0007225700000000, -0.0004019500000000 ] - [ -0.0048072000000000, 0.0043028300000000, 0.0004291700000000 ] - [ 0.0165225600000000, -0.0045980700000000, -0.0021878000000000 ] - [ -0.0018980900000000, 0.0025736000000000, 0.0000467400000000 ] - [ 0.0003209100000000, 0.0007506200000000, -0.0005171600000000 ] - [ -0.0049743200000000, -0.0032714300000000, 0.0030480900000000 ] - [ -0.0105027400000000, -0.0132493000000000, -0.0037391900000000 ] - [ -0.0011433300000000, -0.0011004600000000, 0.0002443600000000 ] - [ 0.0004540100000000, 0.0008064900000000, 0.0020083800000000 ] - [ 0.0163188400000000, 0.0112641300000000, -0.0039813900000000 ] - [ -0.0029020400000000, -0.0018242600000000, 0.0009967800000000 ] - [ 0.0019623500000000, 0.0018745900000000, -0.0001046000000000 ] - [ -0.0002336200000000, -0.0000964700000000, 0.0005561900000000 ] - [ 0.0097389500000000, 0.0040343500000000, 0.0013014200000000 ] - [ -0.0028564200000000, -0.0024038000000000, 0.0007293800000000 ] - [ 0.0042603600000000, 0.0021547900000000, 0.0009705600000000 ] - [ -0.0021366700000000, -0.0016838800000000, 0.0007766400000000 ] - [ 0.0009102500000000, -0.0011029100000000, -0.0018992300000000 ] - [ -0.0026140400000000, 0.0026111400000000, 0.0005436200000000 ] - [ -0.0025469000000000, 0.0036021200000000, 0.0014274700000000 ] - [ -0.0029941600000000, 0.0026056800000000, -0.0005663300000000 ] - [ -0.0009357600000000, 0.0008257200000000, -0.0011408700000000 ] - [ 0.0025706000000000, -0.0028690600000000, 0.0012922300000000 ] - [ -0.0013169800000000, 0.0008206600000000, -0.0000255600000000 ] - [ -0.0009207300000000, 0.0019017600000000, -0.0020230100000000 ] - [ -0.0102269400000000, -0.0131477900000000, 0.0057434800000000 ] - [ -0.0046739900000000, -0.0031373400000000, -0.0010524800000000 ] - [ 0.0007653300000000, 0.0009553900000000, -0.0000290400000000 ] - [ -0.0008497300000000, -0.0009595500000000, 0.0017329700000000 ] - [ -0.0122408700000000, 0.0192214400000000, -0.0064352300000000 ] - [ -0.0038978600000000, 0.0043392600000000, 0.0004239200000000 ] - [ 0.0004540800000000, -0.0006340900000000, 0.0001147600000000 ] - [ -0.0006498200000000, 0.0013209100000000, -0.0018091300000000 ] - [ -0.0026773800000000, -0.0028163000000000, 0.0012083700000000 ] - [ 0.0098514700000000, 0.0035125800000000, 0.0007816600000000 ] - [ -0.0019536500000000, -0.0020905100000000, 0.0011716300000000 ] - [ 0.0044298500000000, 0.0017234600000000, 0.0009628600000000 ] - [ -0.0040823600000000, 0.0039352500000000, -0.0023717200000000 ] - [ -0.0123359700000000, 0.0186780700000000, 0.0044678600000000 ] - [ -0.0008245000000000, 0.0009074600000000, -0.0001296900000000 ] - [ 0.0002647100000000, -0.0010387400000000, -0.0020533500000000 ] - [ -0.0020290600000000, 0.0015423900000000, -0.0010926000000000 ] - [ 0.0042797800000000, -0.0014283400000000, -0.0010279400000000 ] - [ -0.0032412100000000, 0.0019783500000000, -0.0008852800000000 ] - [ 0.0110495800000000, -0.0024139400000000, -0.0020289800000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004646100000000, 0.0012256400000000, -0.0003846900000000 ] - [ -0.0000219500000000, 0.0001513800000000, -0.0003857400000000 ] - [ -0.0014452500000000, 0.0039664000000000, -0.0003990700000000 ] - [ 0.0001758700000000, 0.0002478600000000, -0.0003833200000000 ] - [ 0.0001112800000000, -0.0032335700000000, 0.0006393900000000 ] - [ 0.0001391400000000, -0.0032294200000000, 0.0001455100000000 ] - [ -0.0000027400000000, -0.0002937100000000, 0.0003946500000000 ] - [ 0.0000043500000000, -0.0002931900000000, 0.0003819900000000 ] - [ -0.0064560900000000, -0.1042224300000000, 0.0000072800000000 ] - [ 0.0005793700000000, -0.0012055800000000, 0.0001251200000000 ] - [ -0.0002586900000000, -0.0013663400000000, 0.0001235600000000 ] - [ 0.0002617700000000, -0.0003198800000000, 0.0001284400000000 ] - [ 0.0010012100000000, 0.0045368900000000, -0.0022816300000000 ] - [ 0.0010139800000000, 0.0045471300000000, 0.0020759100000000 ] - [ 0.0004978400000000, 0.0040227500000000, -0.0030492400000000 ] - [ 0.0005105600000000, 0.0039986600000000, 0.0027941200000000 ] - [ -0.0066855600000000, -0.0166206400000000, 0.0000941300000000 ] - [ -0.0001039200000000, -0.0008527100000000, 0.0001450100000000 ] - [ 0.0055948600000000, -0.0116689900000000, 0.0002015000000000 ] - [ 0.0007592000000000, -0.0007497500000000, 0.0001473700000000 ] - [ 0.0026271100000000, 0.0137166900000000, 0.0118645400000000 ] - [ 0.0025754300000000, 0.0136884000000000, -0.0121288700000000 ] - [ 0.0001712900000000, 0.0008116300000000, -0.0001598600000000 ] - [ 0.0001727400000000, 0.0008132000000000, -0.0001319600000000 ] - [ -0.0001546800000000, 0.0009870600000000, 0.0004836200000000 ] - [ 0.0003150400000000, 0.0004496300000000, 0.0012221300000000 ] - [ 0.0002955000000000, 0.0000611500000000, 0.0007067400000000 ] - [ -0.0053373500000000, 0.0097049900000000, -0.0040026700000000 ] - [ 0.0013783700000000, -0.0022431700000000, 0.0000720300000000 ] - [ -0.0135175600000000, 0.0250842100000000, 0.0069704800000000 ] - [ 0.0007823000000000, -0.0016125300000000, 0.0001540500000000 ] - [ 0.0002770300000000, -0.0006910900000000, 0.0001314000000000 ] - [ -0.0146629700000000, 0.0276464000000000, -0.0065155600000000 ] - [ 0.0001370700000000, 0.0004251900000000, 0.0003469200000000 ] - [ -0.0009559700000000, 0.0019617000000000, 0.0002939500000000 ] - [ -0.0004435200000000, 0.0010241900000000, 0.0002718500000000 ] - [ 0.0000921000000000, 0.0014549600000000, -0.0002021700000000 ] - [ 0.0174107000000000, 0.0310643900000000, 0.0065063500000000 ] - [ 0.0003750700000000, 0.0014052300000000, -0.0003899000000000 ] - [ 0.0006689700000000, 0.0018610700000000, -0.0005600700000000 ] - [ 0.0168026200000000, 0.0285061000000000, -0.0073629200000000 ] - [ -0.0007034400000000, -0.0013645000000000, -0.0005681600000000 ] - [ -0.0001245500000000, -0.0009549400000000, -0.0002132000000000 ] - [ -0.0004106900000000, -0.0013929000000000, -0.0003846100000000 ] - [ 0.0010975500000000, -0.0023435500000000, -0.0004380400000000 ] - [ 0.0006555800000000, -0.0018570000000000, 0.0002869400000000 ] - [ -0.0045767700000000, 0.0069843500000000, 0.0047481200000000 ] - [ 0.0010804600000000, -0.0027349800000000, 0.0000772900000000 ] - [ -0.0010510400000000, -0.0020754200000000, -0.0000266700000000 ] - [ 0.0050733100000000, 0.0100233500000000, -0.0055726700000000 ] - [ -0.0006462600000000, -0.0013053900000000, -0.0002174700000000 ] - [ -0.0015913600000000, -0.0029781700000000, 0.0006156900000000 ] - [ 0.0062711000000000, 0.0125686100000000, 0.0051981200000000 ] - [ 0.0001905300000000, 0.0005934500000000, -0.0003875900000000 ] - [ -0.0003640000000000, -0.0003346300000000, -0.0010346900000000 ] - [ 0.0005846900000000, 0.0013413800000000, -0.0001969600000000 ] - [ 0.0007057400000000, 0.0025586300000000, -0.0005174300000000 ] - [ -0.0002645600000000, 0.0004008900000000, -0.0009718900000000 ] - [ -0.0003664500000000, 0.0050095500000000, -0.0030281800000000 ] - [ -0.0007853200000000, 0.0011582000000000, -0.0008542000000000 ] - [ -0.0042820500000000, -0.0080079700000000, -0.0015883700000000 ] - [ -0.0003581300000000, -0.0014669100000000, -0.0000542700000000 ] - [ -0.0002996900000000, -0.0011885600000000, 0.0013457700000000 ] - [ -0.0010140200000000, -0.0019345500000000, 0.0002294000000000 ] - [ 0.0012659900000000, 0.0018531300000000, 0.0004001100000000 ] - [ -0.0027083800000000, -0.0047787100000000, 0.0019376800000000 ] - [ 0.0006058500000000, 0.0013829600000000, 0.0001229000000000 ] - [ 0.0013137500000000, 0.0021102800000000, -0.0009825600000000 ] - [ -0.0009058800000000, -0.0012070300000000, 0.0000843000000000 ] - [ 0.0070216200000000, 0.0096817300000000, 0.0039287500000000 ] - [ -0.0008564000000000, -0.0008751700000000, 0.0003204600000000 ] - [ -0.0009363800000000, -0.0009351000000000, 0.0004594500000000 ] - [ -0.0056055100000000, 0.0028667700000000, -0.0006691200000000 ] - [ 0.0003516300000000, -0.0012863100000000, -0.0001700100000000 ] - [ 0.0010215100000000, -0.0019004900000000, -0.0001597800000000 ] - [ 0.0006530200000000, -0.0014352000000000, -0.0002266700000000 ] - [ -0.0012698100000000, 0.0020326300000000, -0.0001730400000000 ] - [ -0.0076919900000000, 0.0063790600000000, 0.0004398300000000 ] - [ -0.0009636000000000, 0.0018834000000000, -0.0001117700000000 ] - [ -0.0005977500000000, 0.0014164200000000, -0.0001843100000000 ] - [ -0.0004190800000000, -0.0022356700000000, -0.0004114100000000 ] - [ -0.0132603200000000, -0.0228771300000000, -0.0011179000000000 ] - [ -0.0001345400000000, -0.0002367700000000, 0.0011251200000000 ] - [ -0.0005678300000000, -0.0006677200000000, 0.0011809000000000 ] - [ 0.0092869200000000, 0.0119262000000000, -0.0036009100000000 ] - [ 0.0007729300000000, 0.0005829900000000, 0.0005207000000000 ] - [ 0.0007412700000000, 0.0008520600000000, 0.0001478500000000 ] - [ 0.0008162000000000, 0.0009074500000000, 0.0002908500000000 ] - [ 0.0014219100000000, 0.0071388100000000, 0.0006025000000000 ] - [ 0.0001533300000000, 0.0008902400000000, 0.0010175600000000 ] - [ -0.0004228200000000, 0.0025833400000000, 0.0014273400000000 ] - [ -0.0002558600000000, 0.0002100200000000, 0.0009498700000000 ] - [ -0.0011814600000000, 0.0011684500000000, 0.0005710700000000 ] - [ -0.0009703400000000, 0.0008383900000000, -0.0001759000000000 ] - [ 0.0016794500000000, -0.0041184800000000, -0.0013658800000000 ] - [ -0.0017433400000000, 0.0014168100000000, -0.0005384000000000 ] - [ 0.0007008800000000, -0.0009321500000000, -0.0004257900000000 ] - [ 0.0004867700000000, -0.0006057000000000, -0.0011763800000000 ] - [ -0.0000710800000000, -0.0003666600000000, -0.0000579300000000 ] - [ 0.0033058600000000, -0.0057982900000000, 0.0007690600000000 ] - [ -0.0130500300000000, -0.0228357900000000, 0.0031395000000000 ] - [ -0.0001135900000000, -0.0020870700000000, 0.0024025900000000 ] - [ -0.0002639800000000, -0.0005286600000000, 0.0008075100000000 ] - [ 0.0001584500000000, -0.0000938900000000, 0.0008630700000000 ] - [ 0.0095231000000000, -0.0204800500000000, 0.0005772100000000 ] - [ -0.0008262100000000, -0.0012205100000000, 0.0005914300000000 ] - [ 0.0004519900000000, -0.0005570900000000, -0.0008862700000000 ] - [ -0.0001296700000000, 0.0002900100000000, -0.0012111800000000 ] - [ 0.0003311700000000, 0.0004878000000000, 0.0009006600000000 ] - [ 0.0015074000000000, 0.0065933600000000, 0.0015571100000000 ] - [ -0.0000734900000000, -0.0001895000000000, 0.0009896100000000 ] - [ -0.0002625600000000, 0.0021545900000000, 0.0004898600000000 ] - [ -0.0010127800000000, -0.0016219400000000, -0.0025303400000000 ] - [ 0.0093663000000000, -0.0208871300000000, -0.0025260800000000 ] - [ -0.0003111400000000, -0.0001071100000000, -0.0007158700000000 ] - [ 0.0002680100000000, -0.0009567000000000, -0.0010393400000000 ] - [ 0.0000252500000000, 0.0002757500000000, -0.0010172900000000 ] - [ 0.0009896200000000, 0.0024305000000000, -0.0014576900000000 ] - [ -0.0004899200000000, 0.0010212900000000, -0.0011265400000000 ] - [ -0.0001649700000000, 0.0049887700000000, 0.0009061700000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0018967000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001316100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009570100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005830600000000 ] - [ -0.0031143300000000, -0.0000111600000000, -0.0020084400000000 ] - [ 0.0031143300000000, 0.0000111600000000, -0.0020084400000000 ] - [ 0.0007219900000000, -0.0000247200000000, 0.0018306400000000 ] - [ -0.0007219900000000, 0.0000247200000000, 0.0018306400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1203831000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028870100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0108986400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029110900000000 ] - [ 0.0078765000000000, 0.0021944100000000, 0.0008181900000000 ] - [ -0.0078765000000000, -0.0021944100000000, 0.0008181900000000 ] - [ -0.0066419300000000, 0.0029133500000000, 0.0030767200000000 ] - [ 0.0066419300000000, -0.0029133500000000, 0.0030767200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0336943500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001372400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0292025700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005655200000000 ] - [ -0.0012926400000000, -0.0039638200000000, -0.0090399000000000 ] - [ 0.0012926400000000, 0.0039638200000000, -0.0090399000000000 ] - [ 0.0005588700000000, 0.0010908700000000, 0.0040828200000000 ] - [ -0.0005588700000000, -0.0010908700000000, 0.0040828200000000 ] - [ 0.0002438000000000, 0.0002185000000000, 0.0006577900000000 ] - [ -0.0026694400000000, 0.0051013700000000, -0.0004130900000000 ] - [ -0.0008618900000000, 0.0022880400000000, 0.0001944800000000 ] - [ 0.0104772200000000, -0.0175927300000000, 0.0033001200000000 ] - [ 0.0012313500000000, -0.0024863900000000, -0.0000925600000000 ] - [ -0.0027133700000000, 0.0045027500000000, 0.0026449400000000 ] - [ 0.0002140800000000, -0.0005750400000000, 0.0003217100000000 ] - [ 0.0002764500000000, -0.0005028300000000, 0.0007884600000000 ] - [ 0.0027133700000000, -0.0045027500000000, 0.0026449400000000 ] - [ -0.0012313500000000, 0.0024863900000000, -0.0000925600000000 ] - [ -0.0002764500000000, 0.0005028300000000, 0.0007884600000000 ] - [ -0.0002140800000000, 0.0005750400000000, 0.0003217100000000 ] - [ -0.0000211900000000, 0.0005050700000000, -0.0006473300000000 ] - [ 0.0047307600000000, 0.0090071700000000, 0.0025455000000000 ] - [ 0.0007673400000000, 0.0021261500000000, -0.0002902800000000 ] - [ 0.0004909000000000, 0.0017008700000000, 0.0001030300000000 ] - [ -0.0047307600000000, -0.0090071700000000, 0.0025455000000000 ] - [ 0.0000211900000000, -0.0005050700000000, -0.0006473300000000 ] - [ -0.0004909000000000, -0.0017008700000000, 0.0001030300000000 ] - [ -0.0007673400000000, -0.0021261500000000, -0.0002902800000000 ] - [ 0.0026694400000000, -0.0051013700000000, -0.0004130900000000 ] - [ -0.0002438000000000, -0.0002185000000000, 0.0006577900000000 ] - [ -0.0104772200000000, 0.0175927300000000, 0.0033001200000000 ] - [ 0.0008618900000000, -0.0022880400000000, 0.0001944800000000 ] - [ -0.0001860500000000, -0.0003653100000000, -0.0004597500000000 ] - [ -0.0113070400000000, -0.0227077800000000, 0.0041713700000000 ] - [ -0.0011439500000000, -0.0024126500000000, 0.0000987800000000 ] - [ 0.0010596100000000, 0.0018661000000000, -0.0009797200000000 ] - [ 0.0113070400000000, 0.0227077800000000, 0.0041713700000000 ] - [ 0.0001860500000000, 0.0003653100000000, -0.0004597500000000 ] - [ -0.0010596100000000, -0.0018661000000000, -0.0009797200000000 ] - [ 0.0011439500000000, 0.0024126500000000, 0.0000987800000000 ] - [ -0.0030179300000000, 0.0031749800000000, -0.0065257800000000 ] - [ 0.0004317500000000, -0.0007370400000000, -0.0015183000000000 ] - [ 0.0034297100000000, -0.0060367100000000, 0.0049770400000000 ] - [ -0.0007256000000000, 0.0007174900000000, -0.0004889800000000 ] - [ -0.0098936000000000, -0.0162758800000000, -0.0027810200000000 ] - [ 0.0004474800000000, -0.0007684800000000, 0.0005612800000000 ] - [ 0.0008660900000000, -0.0001084500000000, 0.0000511300000000 ] - [ -0.0019612500000000, -0.0023842200000000, -0.0002722500000000 ] - [ -0.0004474800000000, 0.0007684800000000, 0.0005612800000000 ] - [ 0.0098936000000000, 0.0162758800000000, -0.0027810200000000 ] - [ 0.0019612500000000, 0.0023842200000000, -0.0002722500000000 ] - [ -0.0008660900000000, 0.0001084500000000, 0.0000511300000000 ] - [ -0.0002375900000000, -0.0002065900000000, 0.0008937700000000 ] - [ 0.0040304100000000, 0.0045352500000000, 0.0092489000000000 ] - [ -0.0012594800000000, -0.0014251100000000, -0.0001621100000000 ] - [ -0.0010728300000000, -0.0013015300000000, -0.0014335900000000 ] - [ 0.0046378500000000, -0.0039494600000000, 0.0078007100000000 ] - [ 0.0011783100000000, -0.0025240300000000, 0.0006294000000000 ] - [ 0.0005151300000000, -0.0010868200000000, -0.0019468200000000 ] - [ 0.0005301000000000, -0.0010573300000000, -0.0007491800000000 ] - [ -0.0011783100000000, 0.0025240300000000, 0.0006294000000000 ] - [ -0.0046378500000000, 0.0039494600000000, 0.0078007100000000 ] - [ -0.0005301000000000, 0.0010573300000000, -0.0007491800000000 ] - [ -0.0005151300000000, 0.0010868200000000, -0.0019468200000000 ] - [ 0.0007907100000000, 0.0006314700000000, 0.0032419800000000 ] - [ -0.0048999600000000, -0.0064055100000000, 0.0012729100000000 ] - [ -0.0006704400000000, -0.0005434000000000, -0.0006174700000000 ] - [ 0.0008052200000000, 0.0002024500000000, -0.0012813500000000 ] - [ -0.0040304100000000, -0.0045352500000000, 0.0092489000000000 ] - [ 0.0002375900000000, 0.0002065900000000, 0.0008937700000000 ] - [ 0.0010728300000000, 0.0013015300000000, -0.0014335900000000 ] - [ 0.0012594800000000, 0.0014251100000000, -0.0001621100000000 ] - [ -0.0022727200000000, -0.0049569700000000, 0.0114175100000000 ] - [ 0.0003493000000000, 0.0009443700000000, 0.0017373300000000 ] - [ 0.0018498400000000, 0.0031126300000000, -0.0044103500000000 ] - [ -0.0005107000000000, -0.0005427700000000, 0.0001907700000000 ] - [ -0.0029504200000000, 0.0028067500000000, -0.0002775200000000 ] - [ 0.0003841600000000, 0.0000142300000000, -0.0007785700000000 ] - [ 0.0077286000000000, -0.0124826400000000, -0.0021742100000000 ] - [ -0.0018859600000000, 0.0016591300000000, -0.0000053700000000 ] - [ -0.0003841600000000, -0.0000142300000000, -0.0007785700000000 ] - [ 0.0029504200000000, -0.0028067500000000, -0.0002775200000000 ] - [ 0.0018859600000000, -0.0016591300000000, -0.0000053700000000 ] - [ -0.0077286000000000, 0.0124826400000000, -0.0021742100000000 ] - [ 0.0048999600000000, 0.0064055100000000, 0.0012729100000000 ] - [ -0.0007907100000000, -0.0006314700000000, 0.0032419800000000 ] - [ -0.0008052200000000, -0.0002024500000000, -0.0012813500000000 ] - [ 0.0006704400000000, 0.0005434000000000, -0.0006174700000000 ] - [ -0.0026545300000000, 0.0049601800000000, 0.0000296900000000 ] - [ 0.0007975300000000, -0.0005782300000000, 0.0018967500000000 ] - [ 0.0002849800000000, 0.0002103000000000, -0.0033415800000000 ] - [ -0.0001949400000000, 0.0007005900000000, -0.0029331400000000 ] - [ -0.0003493000000000, -0.0009443700000000, 0.0017373300000000 ] - [ 0.0022727200000000, 0.0049569700000000, 0.0114175100000000 ] - [ 0.0005107000000000, 0.0005427700000000, 0.0001907700000000 ] - [ -0.0018498400000000, -0.0031126300000000, -0.0044103500000000 ] - [ -0.0007975300000000, 0.0005782300000000, 0.0018967500000000 ] - [ 0.0026545300000000, -0.0049601800000000, 0.0000296900000000 ] - [ 0.0001949400000000, -0.0007005900000000, -0.0029331400000000 ] - [ -0.0002849800000000, -0.0002103000000000, -0.0033415800000000 ] - [ -0.0004317500000000, 0.0007370400000000, -0.0015183000000000 ] - [ 0.0030179300000000, -0.0031749800000000, -0.0065257800000000 ] - [ 0.0007256000000000, -0.0007174900000000, -0.0004889800000000 ] - [ -0.0034297100000000, 0.0060367100000000, 0.0049770400000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0026525100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006335000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002184400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001725000000000 ] - [ 0.0031014000000000, 0.0000162900000000, 0.0028073200000000 ] - [ -0.0031014000000000, -0.0000162900000000, 0.0028073200000000 ] - [ -0.0007156200000000, 0.0000241000000000, -0.0010564400000000 ] - [ 0.0007156200000000, -0.0000241000000000, -0.0010564400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1195927900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030799500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0106684500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026871500000000 ] - [ -0.0078383500000000, -0.0021667400000000, -0.0010565600000000 ] - [ 0.0078383500000000, 0.0021667400000000, -0.0010565600000000 ] - [ 0.0066543400000000, -0.0029297700000000, -0.0032263000000000 ] - [ -0.0066543400000000, 0.0029297700000000, -0.0032263000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0329048200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004475600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0292348800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002221100000000 ] - [ 0.0012381800000000, 0.0039771700000000, 0.0087244500000000 ] - [ -0.0012381800000000, -0.0039771700000000, 0.0087244500000000 ] - [ -0.0005429300000000, -0.0010898900000000, -0.0043954400000000 ] - [ 0.0005429300000000, 0.0010898900000000, -0.0043954400000000 ] - [ -0.0010096300000000, 0.0025496100000000, 0.0001428800000000 ] - [ 0.0018710700000000, -0.0022752700000000, 0.0012005300000000 ] - [ 0.0000835100000000, 0.0005020900000000, 0.0006005300000000 ] - [ -0.0112928000000000, 0.0204251100000000, -0.0025852700000000 ] - [ 0.0000128400000000, -0.0001919200000000, 0.0005072400000000 ] - [ 0.0039950500000000, -0.0072751700000000, -0.0022681200000000 ] - [ 0.0010446800000000, -0.0021297000000000, 0.0000877400000000 ] - [ 0.0009714100000000, -0.0021819800000000, -0.0003739300000000 ] - [ -0.0039950500000000, 0.0072751700000000, -0.0022681200000000 ] - [ -0.0000128400000000, 0.0001919200000000, 0.0005072400000000 ] - [ -0.0009714100000000, 0.0021819800000000, -0.0003739300000000 ] - [ -0.0010446800000000, 0.0021297000000000, 0.0000877400000000 ] - [ 0.0007934400000000, 0.0022764600000000, -0.0001379100000000 ] - [ -0.0039567700000000, -0.0062007200000000, -0.0033200900000000 ] - [ 0.0000051800000000, 0.0006533900000000, -0.0004959000000000 ] - [ 0.0002834900000000, 0.0010834800000000, -0.0008861800000000 ] - [ 0.0039567700000000, 0.0062007200000000, -0.0033200900000000 ] - [ -0.0007934400000000, -0.0022764600000000, -0.0001379100000000 ] - [ -0.0002834900000000, -0.0010834800000000, -0.0008861800000000 ] - [ -0.0000051800000000, -0.0006533900000000, -0.0004959000000000 ] - [ -0.0018710700000000, 0.0022752700000000, 0.0012005300000000 ] - [ 0.0010096300000000, -0.0025496100000000, 0.0001428800000000 ] - [ 0.0112928000000000, -0.0204251100000000, -0.0025852700000000 ] - [ -0.0000835100000000, -0.0005020900000000, 0.0006005300000000 ] - [ -0.0010731000000000, -0.0023397100000000, 0.0000612100000000 ] - [ 0.0099986600000000, 0.0199042800000000, -0.0044638400000000 ] - [ -0.0001099000000000, -0.0002827200000000, -0.0004973000000000 ] - [ -0.0023450600000000, -0.0046238700000000, 0.0005962400000000 ] - [ -0.0099986600000000, -0.0199042800000000, -0.0044638400000000 ] - [ 0.0010731000000000, 0.0023397100000000, 0.0000612100000000 ] - [ 0.0023450600000000, 0.0046238700000000, 0.0005962400000000 ] - [ 0.0001099000000000, 0.0002827200000000, -0.0004973000000000 ] - [ 0.0026914800000000, -0.0029905800000000, 0.0045329400000000 ] - [ -0.0007235100000000, 0.0008768800000000, -0.0004398500000000 ] - [ -0.0034853700000000, 0.0059861000000000, -0.0076221400000000 ] - [ 0.0004178700000000, -0.0005564700000000, -0.0014743100000000 ] - [ 0.0082577900000000, 0.0129383600000000, 0.0031027000000000 ] - [ -0.0020429300000000, -0.0025000400000000, -0.0001975900000000 ] - [ -0.0024812500000000, -0.0031887800000000, 0.0002917800000000 ] - [ 0.0003669300000000, -0.0008853500000000, 0.0006289300000000 ] - [ 0.0020429300000000, 0.0025000400000000, -0.0001975900000000 ] - [ -0.0082577900000000, -0.0129383600000000, 0.0031027000000000 ] - [ -0.0003669300000000, 0.0008853500000000, 0.0006289300000000 ] - [ 0.0024812500000000, 0.0031887800000000, 0.0002917800000000 ] - [ -0.0014052100000000, -0.0015346000000000, -0.0002807700000000 ] - [ -0.0057828000000000, -0.0063811600000000, -0.0086108100000000 ] - [ -0.0003937600000000, -0.0003289700000000, 0.0007763300000000 ] - [ -0.0005741300000000, -0.0004463100000000, 0.0020450700000000 ] - [ -0.0029939600000000, 0.0006500400000000, -0.0081952400000000 ] - [ 0.0004090800000000, -0.0007339100000000, -0.0009793300000000 ] - [ 0.0010788000000000, -0.0021817700000000, 0.0015993100000000 ] - [ 0.0010722100000000, -0.0022190300000000, 0.0004048100000000 ] - [ -0.0004090800000000, 0.0007339100000000, -0.0009793300000000 ] - [ 0.0029939600000000, -0.0006500400000000, -0.0081952400000000 ] - [ -0.0010722100000000, 0.0022190300000000, 0.0004048100000000 ] - [ -0.0010788000000000, 0.0021817700000000, 0.0015993100000000 ] - [ -0.0010779300000000, -0.0007724700000000, -0.0012869800000000 ] - [ 0.0045457800000000, 0.0061662400000000, 0.0006757300000000 ] - [ 0.0003599000000000, 0.0003857900000000, 0.0025931600000000 ] - [ -0.0011040900000000, -0.0003596900000000, 0.0032524300000000 ] - [ 0.0057828000000000, 0.0063811600000000, -0.0086108100000000 ] - [ 0.0014052100000000, 0.0015346000000000, -0.0002807700000000 ] - [ 0.0005741300000000, 0.0004463100000000, 0.0020450700000000 ] - [ 0.0003937600000000, 0.0003289700000000, 0.0007763300000000 ] - [ 0.0023153000000000, 0.0056625300000000, -0.0087224200000000 ] - [ -0.0005341300000000, -0.0005577200000000, 0.0001921800000000 ] - [ -0.0020514400000000, -0.0027578600000000, 0.0063569400000000 ] - [ 0.0003278700000000, 0.0009352500000000, 0.0017400200000000 ] - [ 0.0012811100000000, -0.0010349600000000, -0.0003124500000000 ] - [ -0.0020222600000000, 0.0017235500000000, 0.0001770500000000 ] - [ -0.0093997200000000, 0.0142702400000000, 0.0015927700000000 ] - [ 0.0002357600000000, 0.0000896100000000, -0.0006008100000000 ] - [ 0.0020222600000000, -0.0017235500000000, 0.0001770500000000 ] - [ -0.0012811100000000, 0.0010349600000000, -0.0003124500000000 ] - [ -0.0002357600000000, -0.0000896100000000, -0.0006008100000000 ] - [ 0.0093997200000000, -0.0142702400000000, 0.0015927700000000 ] - [ -0.0045457800000000, -0.0061662400000000, 0.0006757300000000 ] - [ 0.0010779300000000, 0.0007724700000000, -0.0012869800000000 ] - [ 0.0011040900000000, 0.0003596900000000, 0.0032524300000000 ] - [ -0.0003599000000000, -0.0003857900000000, 0.0025931600000000 ] - [ 0.0028885900000000, -0.0046697900000000, -0.0019134400000000 ] - [ -0.0006282600000000, 0.0009920800000000, -0.0038006600000000 ] - [ -0.0001086900000000, 0.0001868600000000, 0.0014188600000000 ] - [ 0.0003871000000000, -0.0003189500000000, 0.0010094900000000 ] - [ 0.0005341300000000, 0.0005577200000000, 0.0001921800000000 ] - [ -0.0023153000000000, -0.0056625300000000, -0.0087224200000000 ] - [ -0.0003278700000000, -0.0009352500000000, 0.0017400200000000 ] - [ 0.0020514400000000, 0.0027578600000000, 0.0063569400000000 ] - [ 0.0006282600000000, -0.0009920800000000, -0.0038006600000000 ] - [ -0.0028885900000000, 0.0046697900000000, -0.0019134400000000 ] - [ -0.0003871000000000, 0.0003189500000000, 0.0010094900000000 ] - [ 0.0001086900000000, -0.0001868600000000, 0.0014188600000000 ] - [ 0.0007235100000000, -0.0008768800000000, -0.0004398500000000 ] - [ -0.0026914800000000, 0.0029905800000000, 0.0045329400000000 ] - [ -0.0004178700000000, 0.0005564700000000, -0.0014743100000000 ] - [ 0.0034853700000000, -0.0059861000000000, -0.0076221400000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0065288700000000, -0.0015345400000000, -0.0003885900000000 ] - [ 0.0017362400000000, -0.0001097500000000, -0.0003831500000000 ] - [ -0.0011154200000000, 0.0001571700000000, -0.0003824100000000 ] - [ 0.0008166800000000, -0.0000583600000000, -0.0003861700000000 ] - [ 0.0003913600000000, -0.0000469200000000, -0.0004674100000000 ] - [ 0.0003899100000000, -0.0000476300000000, 0.0012301400000000 ] - [ 0.0031375900000000, 0.0006538500000000, 0.0028893500000000 ] - [ 0.0031299100000000, 0.0006572500000000, -0.0021042500000000 ] - [ -0.0154728000000000, -0.0066890400000000, 0.0001586500000000 ] - [ 0.0045766500000000, -0.0001006800000000, 0.0000992500000000 ] - [ -0.0178078700000000, 0.0055908600000000, 0.0000609600000000 ] - [ 0.0051568000000000, 0.0007596600000000, 0.0001120300000000 ] - [ 0.0115788900000000, -0.0026092800000000, -0.0013671800000000 ] - [ 0.0115980600000000, -0.0026030800000000, 0.0011640900000000 ] - [ 0.0004581100000000, -0.0001761200000000, 0.0004441100000000 ] - [ 0.0004586200000000, -0.0001728200000000, -0.0006572900000000 ] - [ -0.3178338700000000, -0.0018558900000000, -0.0013273200000000 ] - [ 0.0055105100000000, 0.0002372500000000, 0.0001529200000000 ] - [ -0.0028223400000000, -0.0001135600000000, 0.0001561400000000 ] - [ 0.0021955100000000, 0.0001344200000000, 0.0001617600000000 ] - [ 0.0018122900000000, -0.0004191200000000, -0.0029835600000000 ] - [ 0.0018195300000000, -0.0004124700000000, 0.0026717200000000 ] - [ 0.0023391500000000, -0.0005451300000000, 0.0023889300000000 ] - [ 0.0023407000000000, -0.0005503800000000, -0.0027041600000000 ] - [ 0.0013730000000000, -0.0016285200000000, 0.0009943100000000 ] - [ 0.0280558500000000, -0.0338812000000000, 0.0003043400000000 ] - [ 0.0002294400000000, 0.0003509500000000, 0.0005443800000000 ] - [ -0.0011362000000000, 0.0025794300000000, 0.0002449900000000 ] - [ 0.0019424800000000, -0.0037677700000000, -0.0003218800000000 ] - [ 0.0004006200000000, -0.0006761700000000, 0.0007155100000000 ] - [ 0.0010662100000000, -0.0022966300000000, -0.0000580700000000 ] - [ 0.0017819900000000, -0.0033860700000000, -0.0004507300000000 ] - [ -0.0008408200000000, 0.0019941000000000, -0.0003080500000000 ] - [ 0.0006888900000000, -0.0010722600000000, 0.0007179700000000 ] - [ 0.0005251500000000, -0.0006824400000000, 0.0008430300000000 ] - [ -0.0001897700000000, 0.0004000200000000, 0.0004546000000000 ] - [ 0.0010703700000000, 0.0025873100000000, -0.0001607200000000 ] - [ 0.0009637900000000, 0.0022621900000000, -0.0001044500000000 ] - [ 0.0018687500000000, 0.0039641500000000, 0.0001062300000000 ] - [ 0.0000527200000000, 0.0004545000000000, -0.0007077600000000 ] - [ 0.0001901700000000, -0.0005253700000000, -0.0006840400000000 ] - [ 0.0003060700000000, -0.0001845800000000, -0.0006344800000000 ] - [ -0.0006934000000000, -0.0022862500000000, -0.0000973300000000 ] - [ 0.0011093800000000, 0.0012044300000000, -0.0009007000000000 ] - [ 0.0288425900000000, -0.0368002000000000, 0.0007159500000000 ] - [ 0.0021157700000000, -0.0043602200000000, -0.0001911100000000 ] - [ -0.0003798200000000, -0.0001735400000000, 0.0005508500000000 ] - [ 0.0009938300000000, -0.0024208800000000, 0.0002468300000000 ] - [ 0.0011169500000000, 0.0019401600000000, -0.0010177500000000 ] - [ 0.0206751000000000, 0.0275183900000000, 0.0006721300000000 ] - [ 0.0000090100000000, -0.0002036900000000, -0.0004028100000000 ] - [ -0.0013869000000000, -0.0025601100000000, -0.0000034600000000 ] - [ 0.0218683900000000, 0.0303617300000000, -0.0011889700000000 ] - [ 0.0023825900000000, 0.0046568100000000, 0.0006246200000000 ] - [ -0.0001272500000000, 0.0001430500000000, -0.0003917300000000 ] - [ 0.0012651600000000, 0.0024987500000000, 0.0000064300000000 ] - [ 0.0807880000000000, -0.0437034500000000, 0.0571189700000000 ] - [ -0.0032138900000000, 0.0022720900000000, -0.0008779300000000 ] - [ 0.0013270200000000, -0.0008246700000000, -0.0008039300000000 ] - [ -0.0013705900000000, 0.0008417800000000, -0.0010711400000000 ] - [ -0.0116250200000000, -0.0169172300000000, -0.0037295600000000 ] - [ -0.0038822900000000, -0.0038438100000000, -0.0006500300000000 ] - [ -0.0000856100000000, -0.0009303000000000, 0.0002480000000000 ] - [ -0.0015856700000000, -0.0023538400000000, 0.0001244800000000 ] - [ -0.0022766700000000, -0.0005475800000000, 0.0010014400000000 ] - [ -0.0100695700000000, -0.0137079700000000, 0.0041313000000000 ] - [ 0.0000338800000000, 0.0009545200000000, 0.0002207100000000 ] - [ 0.0015315900000000, 0.0023874500000000, 0.0000966900000000 ] - [ -0.0019091100000000, -0.0016939200000000, 0.0001898700000000 ] - [ 0.0000274500000000, -0.0005702800000000, -0.0008758100000000 ] - [ -0.0028868000000000, -0.0025421700000000, -0.0002692200000000 ] - [ 0.0023171400000000, -0.0009692400000000, 0.0025493000000000 ] - [ 0.0031220500000000, -0.0016656000000000, 0.0019223700000000 ] - [ -0.0010687300000000, -0.0000162600000000, -0.0007723700000000 ] - [ 0.0017512700000000, -0.0014123900000000, -0.0024387500000000 ] - [ -0.0005682200000000, -0.0010844900000000, -0.0000826800000000 ] - [ -0.0026809900000000, 0.0032857400000000, 0.0004204800000000 ] - [ 0.0015072100000000, 0.0016304200000000, -0.0022564100000000 ] - [ -0.0021855500000000, 0.0022250700000000, -0.0002629500000000 ] - [ 0.0001282700000000, 0.0019026300000000, 0.0020943100000000 ] - [ -0.0013156300000000, -0.0010344500000000, 0.0016830600000000 ] - [ -0.0004255600000000, -0.0002629400000000, 0.0001369300000000 ] - [ -0.0025901500000000, -0.0014022200000000, -0.0005394600000000 ] - [ -0.0009886500000000, 0.0010757400000000, 0.0028296900000000 ] - [ 0.0016836200000000, 0.0011858000000000, 0.0014763800000000 ] - [ -0.0002629800000000, 0.0000510000000000, 0.0004121000000000 ] - [ 0.0039665400000000, 0.0007722300000000, -0.0019587200000000 ] - [ -0.0012317000000000, -0.0007823900000000, 0.0008759100000000 ] - [ 0.0581830200000000, 0.0473058900000000, -0.0436566000000000 ] - [ -0.0027037600000000, -0.0024654300000000, 0.0006446200000000 ] - [ 0.0012153400000000, 0.0011970500000000, 0.0008631100000000 ] - [ -0.0012050900000000, -0.0007573900000000, 0.0009595500000000 ] - [ -0.0156661500000000, 0.0223875600000000, 0.0045147900000000 ] - [ -0.0036105500000000, 0.0030702400000000, 0.0005896100000000 ] - [ -0.0001666200000000, 0.0001831500000000, -0.0004026300000000 ] - [ -0.0015242600000000, 0.0015466900000000, -0.0002193700000000 ] - [ -0.0019742100000000, 0.0013321400000000, -0.0011963500000000 ] - [ -0.0140482700000000, 0.0207066900000000, -0.0051792400000000 ] - [ 0.0001322800000000, -0.0002133600000000, -0.0003863700000000 ] - [ 0.0014790300000000, -0.0015694800000000, -0.0002015800000000 ] - [ -0.0001044500000000, -0.0000907600000000, 0.0018462700000000 ] - [ -0.0010074000000000, -0.0008820700000000, 0.0003018900000000 ] - [ -0.0006764700000000, 0.0012329400000000, -0.0008418900000000 ] - [ -0.0022729900000000, -0.0012313100000000, 0.0025218200000000 ] - [ -0.0008321100000000, -0.0000804800000000, 0.0011107500000000 ] - [ -0.0016717100000000, 0.0018314900000000, -0.0027977900000000 ] - [ -0.0008798400000000, 0.0013569200000000, -0.0020995900000000 ] - [ -0.0007722300000000, 0.0011821400000000, -0.0002390600000000 ] - [ -0.0025058300000000, -0.0028288300000000, 0.0012821800000000 ] - [ 0.0581420700000000, 0.0456811400000000, 0.0442857400000000 ] - [ -0.0010006800000000, -0.0011161200000000, 0.0009784900000000 ] - [ 0.0014195000000000, 0.0008418800000000, 0.0010722200000000 ] - [ -0.0018774400000000, 0.0014752100000000, 0.0008669700000000 ] - [ -0.0010273100000000, -0.0004531200000000, -0.0030495400000000 ] - [ -0.0009770700000000, 0.0008347400000000, -0.0016989200000000 ] - [ -0.0010873500000000, 0.0009983200000000, 0.0001610700000000 ] - [ -0.0029240900000000, 0.0021456100000000, -0.0011120100000000 ] - [ 0.0793870200000000, -0.0417758500000000, -0.0564199200000000 ] - [ -0.0010462500000000, 0.0006625500000000, -0.0009128700000000 ] - [ 0.0016377900000000, -0.0009831700000000, -0.0011850000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000500100000000, 0.0067768300000000, -0.0003845000000000 ] - [ -0.0000677400000000, 0.0002616000000000, -0.0003850800000000 ] - [ -0.0003147400000000, 0.0004580200000000, -0.0003821800000000 ] - [ 0.0000764500000000, 0.0000863400000000, -0.0003861600000000 ] - [ 0.0001784000000000, -0.0005585300000000, 0.0000254100000000 ] - [ 0.0001773100000000, -0.0005590700000000, 0.0007415800000000 ] - [ -0.0014306500000000, -0.0019033300000000, -0.0001647400000000 ] - [ -0.0014327100000000, -0.0018994800000000, 0.0009339200000000 ] - [ -0.0078171200000000, -0.0166284100000000, 0.0001617400000000 ] - [ 0.0010831600000000, -0.0008587600000000, 0.0001128200000000 ] - [ 0.0068138400000000, -0.0116770900000000, 0.0000791800000000 ] - [ -0.0006595300000000, -0.0007474400000000, 0.0001060100000000 ] - [ 0.0026701400000000, 0.0136978300000000, 0.0038576500000000 ] - [ 0.0027026100000000, 0.0136858600000000, -0.0040821500000000 ] - [ 0.0000890600000000, 0.0008042000000000, -0.0012042700000000 ] - [ 0.0000905900000000, 0.0008093100000000, 0.0009842100000000 ] - [ -0.0018933600000000, -0.3699145400000000, 0.0018422600000000 ] - [ 0.0002380900000000, -0.0007867200000000, 0.0001748400000000 ] - [ -0.0001151500000000, -0.0007411300000000, 0.0001656400000000 ] - [ 0.0001359700000000, -0.0003944400000000, 0.0001662200000000 ] - [ 0.0004159100000000, 0.0030303000000000, 0.0000387900000000 ] - [ 0.0004125000000000, 0.0030361500000000, -0.0003687300000000 ] - [ 0.0005533900000000, 0.0030824400000000, 0.0006485600000000 ] - [ 0.0005437800000000, 0.0030698000000000, -0.0009814600000000 ] - [ 0.0003398500000000, 0.0000133000000000, 0.0007319600000000 ] - [ -0.0278981600000000, 0.0469965900000000, 0.0044604300000000 ] - [ -0.0002697200000000, 0.0011772400000000, 0.0003968000000000 ] - [ -0.0002833100000000, 0.0011393700000000, 0.0003695500000000 ] - [ 0.0013844300000000, -0.0025541000000000, -0.0001984000000000 ] - [ -0.0014302300000000, 0.0025275300000000, 0.0003724700000000 ] - [ 0.0008520200000000, -0.0016711300000000, 0.0001619900000000 ] - [ -0.0011449000000000, 0.0019085500000000, 0.0011258600000000 ] - [ -0.0026790300000000, 0.0052156000000000, 0.0000262600000000 ] - [ 0.0001235300000000, 0.0001619800000000, 0.0005867900000000 ] - [ -0.0023990700000000, 0.0046118900000000, -0.0007327600000000 ] - [ -0.0004134200000000, 0.0010439800000000, 0.0002330600000000 ] - [ 0.0004562800000000, 0.0015804200000000, -0.0003042000000000 ] - [ 0.0023699600000000, 0.0046150000000000, 0.0005077900000000 ] - [ -0.0000208300000000, 0.0008992100000000, -0.0006280200000000 ] - [ 0.0026449000000000, 0.0055001200000000, -0.0002452600000000 ] - [ 0.0015893600000000, 0.0018182700000000, -0.0012950000000000 ] - [ -0.0003209300000000, -0.0012096500000000, -0.0004885500000000 ] - [ 0.0018904400000000, 0.0027534900000000, -0.0005595000000000 ] - [ -0.0007975300000000, -0.0018870900000000, -0.0001603500000000 ] - [ -0.0268858700000000, 0.0441949300000000, -0.0035224000000000 ] - [ 0.0010893800000000, -0.0027249300000000, 0.0000702700000000 ] - [ 0.0004998200000000, -0.0016571400000000, 0.0004189600000000 ] - [ 0.0005108400000000, -0.0016175100000000, 0.0003903400000000 ] - [ -0.0010398900000000, -0.0019527900000000, -0.0000127300000000 ] - [ 0.0262408000000000, 0.0547145800000000, 0.0013859400000000 ] - [ -0.0006991400000000, -0.0014577000000000, -0.0002078900000000 ] - [ -0.0007497700000000, -0.0016897400000000, -0.0002373900000000 ] - [ 0.0277622600000000, 0.0575593100000000, -0.0020446000000000 ] - [ 0.0002344200000000, 0.0007867300000000, -0.0003739300000000 ] - [ 0.0005127500000000, 0.0010229100000000, -0.0001542200000000 ] - [ 0.0005558900000000, 0.0012462100000000, -0.0001886500000000 ] - [ -0.0378470100000000, 0.0510259800000000, -0.0435490400000000 ] - [ -0.0004515000000000, 0.0010628300000000, -0.0008164200000000 ] - [ -0.0001849600000000, 0.0004144000000000, -0.0009338300000000 ] - [ -0.0003290200000000, 0.0003082800000000, -0.0010250100000000 ] - [ -0.0149967300000000, -0.0296224700000000, -0.0060086500000000 ] - [ -0.0007548100000000, -0.0018653600000000, 0.0002735700000000 ] - [ -0.0007614600000000, -0.0016005600000000, 0.0003231200000000 ] - [ -0.0007654300000000, -0.0016413600000000, 0.0001065600000000 ] - [ 0.0008666800000000, 0.0014280800000000, 0.0000870300000000 ] - [ -0.0134229500000000, -0.0264591300000000, 0.0064477800000000 ] - [ 0.0008542400000000, 0.0016464500000000, 0.0002551900000000 ] - [ 0.0008542700000000, 0.0016951200000000, 0.0000389900000000 ] - [ -0.0010019700000000, -0.0009815800000000, 0.0002227000000000 ] - [ -0.0012091900000000, -0.0015847600000000, -0.0017785700000000 ] - [ -0.0004572300000000, -0.0006897300000000, 0.0004213000000000 ] - [ -0.0034631900000000, -0.0015677700000000, 0.0019136900000000 ] - [ 0.0031586500000000, -0.0023703800000000, -0.0011227600000000 ] - [ 0.0001208400000000, -0.0009089600000000, -0.0004533200000000 ] - [ 0.0011542700000000, -0.0026459200000000, 0.0021314000000000 ] - [ 0.0009254100000000, -0.0013746100000000, -0.0002707800000000 ] - [ -0.0014991900000000, 0.0023772300000000, 0.0000848700000000 ] - [ 0.0015562500000000, 0.0009055900000000, 0.0007684400000000 ] - [ -0.0006910100000000, 0.0019163000000000, -0.0000861000000000 ] - [ -0.0004631600000000, 0.0006457000000000, -0.0024936400000000 ] - [ -0.0001882900000000, -0.0006159800000000, 0.0009508500000000 ] - [ -0.0015310900000000, -0.0023703000000000, 0.0005520000000000 ] - [ 0.0005448200000000, -0.0008649800000000, 0.0011335100000000 ] - [ -0.0017666700000000, -0.0039809700000000, 0.0015709600000000 ] - [ 0.0004564200000000, 0.0001784200000000, 0.0023797300000000 ] - [ 0.0006664800000000, 0.0007850500000000, 0.0003701900000000 ] - [ -0.0018210700000000, 0.0001730500000000, -0.0013377100000000 ] - [ 0.0012061300000000, 0.0010732200000000, 0.0001821500000000 ] - [ 0.0436390800000000, 0.0812519700000000, -0.0598442100000000 ] - [ -0.0000702600000000, 0.0005871900000000, 0.0009884300000000 ] - [ 0.0000442900000000, 0.0006352300000000, 0.0009767200000000 ] - [ -0.0000378100000000, 0.0003532400000000, 0.0009492500000000 ] - [ 0.0105185400000000, -0.0213853200000000, -0.0037453300000000 ] - [ -0.0016504900000000, 0.0012184300000000, -0.0000204900000000 ] - [ -0.0008879400000000, 0.0009105700000000, -0.0001816600000000 ] - [ -0.0009477500000000, 0.0009244500000000, -0.0003923000000000 ] - [ 0.0000179700000000, -0.0005651900000000, -0.0005754300000000 ] - [ 0.0121233300000000, -0.0229956900000000, 0.0030863900000000 ] - [ 0.0007160200000000, -0.0008331100000000, -0.0002099300000000 ] - [ 0.0007776200000000, -0.0008614600000000, -0.0004156500000000 ] - [ -0.0012261900000000, -0.0022115900000000, 0.0014039200000000 ] - [ 0.0001153200000000, -0.0004555800000000, 0.0009992400000000 ] - [ -0.0014792000000000, -0.0038509700000000, 0.0004046800000000 ] - [ 0.0008479700000000, -0.0007038000000000, 0.0008374100000000 ] - [ 0.0009953500000000, -0.0033529500000000, -0.0010809000000000 ] - [ -0.0011053000000000, -0.0000934700000000, -0.0015784100000000 ] - [ 0.0013185400000000, -0.0024260300000000, -0.0006552000000000 ] - [ -0.0002510500000000, 0.0000318500000000, -0.0008215400000000 ] - [ 0.0001135300000000, 0.0001799500000000, 0.0009527200000000 ] - [ 0.0416178900000000, 0.0786350000000000, 0.0586228700000000 ] - [ 0.0001448700000000, -0.0000579300000000, 0.0009955800000000 ] - [ 0.0002277400000000, 0.0002288600000000, 0.0009679600000000 ] - [ -0.0012931300000000, -0.0005004400000000, -0.0003744800000000 ] - [ 0.0008199700000000, -0.0037740600000000, -0.0008748000000000 ] - [ -0.0004334000000000, -0.0003731400000000, -0.0011221100000000 ] - [ 0.0011338600000000, -0.0028366800000000, -0.0012853300000000 ] - [ -0.0001513900000000, 0.0009060600000000, -0.0011299900000000 ] - [ -0.0389148000000000, 0.0513260800000000, 0.0431665900000000 ] - [ -0.0000240300000000, 0.0001457900000000, -0.0009416400000000 ] - [ 0.0001169700000000, 0.0002566800000000, -0.0010247400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0038177000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009054600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009883500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000821200000000 ] - [ -0.0008425900000000, 0.0000969200000000, 0.0013106400000000 ] - [ 0.0008425900000000, -0.0000969200000000, 0.0013106400000000 ] - [ 0.0026689700000000, 0.0010421500000000, 0.0009717500000000 ] - [ -0.0026689700000000, -0.0010421500000000, 0.0009717500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0331990300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001863000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0294988200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004973400000000 ] - [ -0.0017055700000000, -0.0120006500000000, -0.0089898400000000 ] - [ 0.0017055700000000, 0.0120006500000000, -0.0089898400000000 ] - [ -0.0001154200000000, 0.0000144200000000, 0.0041343900000000 ] - [ 0.0001154200000000, -0.0000144200000000, 0.0041343900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.4005772200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011291500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0054101300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017429800000000 ] - [ -0.0028217600000000, -0.0002064000000000, 0.0011497700000000 ] - [ 0.0028217600000000, 0.0002064000000000, 0.0011497700000000 ] - [ 0.0025522000000000, -0.0008127900000000, 0.0011670500000000 ] - [ -0.0025522000000000, 0.0008127900000000, 0.0011670500000000 ] - [ -0.0009182900000000, 0.0023945000000000, 0.0001339000000000 ] - [ -0.0141128600000000, 0.0270675200000000, -0.0018920700000000 ] - [ -0.0003751800000000, 0.0013498900000000, 0.0004545900000000 ] - [ 0.0004494400000000, -0.0002072600000000, 0.0005472900000000 ] - [ -0.0001630000000000, -0.0001115700000000, 0.0006440000000000 ] - [ 0.0032919600000000, -0.0070094400000000, -0.0022690200000000 ] - [ 0.0007752100000000, -0.0015396500000000, 0.0001057000000000 ] - [ -0.0012102600000000, 0.0024636200000000, 0.0013518300000000 ] - [ -0.0032919600000000, 0.0070094400000000, -0.0022690200000000 ] - [ 0.0001630000000000, 0.0001115700000000, 0.0006440000000000 ] - [ 0.0012102600000000, -0.0024636200000000, 0.0013518300000000 ] - [ -0.0007752100000000, 0.0015396500000000, 0.0001057000000000 ] - [ 0.0000401000000000, 0.0009018500000000, -0.0005367100000000 ] - [ 0.0023674400000000, 0.0049236100000000, 0.0005278100000000 ] - [ 0.0009976400000000, 0.0022797100000000, -0.0000378800000000 ] - [ -0.0025233500000000, -0.0045071500000000, -0.0030505000000000 ] - [ -0.0023674400000000, -0.0049236100000000, 0.0005278100000000 ] - [ -0.0000401000000000, -0.0009018500000000, -0.0005367100000000 ] - [ 0.0025233500000000, 0.0045071500000000, -0.0030505000000000 ] - [ -0.0009976400000000, -0.0022797100000000, -0.0000378800000000 ] - [ 0.0141128600000000, -0.0270675200000000, -0.0018920700000000 ] - [ 0.0009182900000000, -0.0023945000000000, 0.0001339000000000 ] - [ -0.0004494400000000, 0.0002072600000000, 0.0005472900000000 ] - [ 0.0003751800000000, -0.0013498900000000, 0.0004545900000000 ] - [ -0.0001345700000000, -0.0005666100000000, -0.0004450500000000 ] - [ 0.0119022000000000, 0.0245364800000000, -0.0024844500000000 ] - [ -0.0006926400000000, -0.0015192200000000, -0.0001100600000000 ] - [ -0.0015047600000000, -0.0031414600000000, 0.0000381600000000 ] - [ -0.0119022000000000, -0.0245364800000000, -0.0024844500000000 ] - [ 0.0001345700000000, 0.0005666100000000, -0.0004450500000000 ] - [ 0.0015047600000000, 0.0031414600000000, 0.0000381600000000 ] - [ 0.0006926400000000, 0.0015192200000000, -0.0001100600000000 ] - [ 0.0596853500000000, -0.0492805000000000, 0.0861117900000000 ] - [ -0.0001896000000000, 0.0006076400000000, -0.0003383400000000 ] - [ 0.0005469800000000, -0.0009494200000000, -0.0041063000000000 ] - [ -0.0003151800000000, 0.0001087500000000, -0.0015725100000000 ] - [ 0.0142384800000000, 0.0259189700000000, 0.0078179700000000 ] - [ -0.0006542400000000, -0.0015743300000000, 0.0007631900000000 ] - [ -0.0014453600000000, -0.0028187200000000, -0.0008078500000000 ] - [ -0.0008170500000000, -0.0017933400000000, -0.0002847600000000 ] - [ 0.0006542400000000, 0.0015743300000000, 0.0007631900000000 ] - [ -0.0142384800000000, -0.0259189700000000, 0.0078179700000000 ] - [ 0.0008170500000000, 0.0017933400000000, -0.0002847600000000 ] - [ 0.0014453600000000, 0.0028187200000000, -0.0008078500000000 ] - [ -0.0004117600000000, -0.0005826000000000, 0.0003183600000000 ] - [ -0.0030877000000000, -0.0036842400000000, -0.0019341400000000 ] - [ -0.0015357500000000, -0.0013226500000000, 0.0001627400000000 ] - [ 0.0024158000000000, 0.0035610200000000, -0.0006373200000000 ] - [ 0.0045718600000000, -0.0057023700000000, -0.0011131400000000 ] - [ -0.0000041800000000, -0.0009000500000000, -0.0003680000000000 ] - [ -0.0013723000000000, 0.0008991000000000, -0.0023543600000000 ] - [ 0.0012682900000000, -0.0016696100000000, -0.0003297900000000 ] - [ 0.0000041800000000, 0.0009000500000000, -0.0003680000000000 ] - [ -0.0045718600000000, 0.0057023700000000, -0.0011131400000000 ] - [ -0.0012682900000000, 0.0016696100000000, -0.0003297900000000 ] - [ 0.0013723000000000, -0.0008991000000000, -0.0023543600000000 ] - [ 0.0006625700000000, 0.0004533800000000, 0.0000687300000000 ] - [ -0.0022500300000000, -0.0026192600000000, -0.0004393900000000 ] - [ -0.0015865000000000, -0.0001046400000000, 0.0012481000000000 ] - [ 0.0026853900000000, 0.0029308000000000, 0.0035591200000000 ] - [ 0.0030877000000000, 0.0036842400000000, -0.0019341400000000 ] - [ 0.0004117600000000, 0.0005826000000000, 0.0003183600000000 ] - [ -0.0024158000000000, -0.0035610200000000, -0.0006373200000000 ] - [ 0.0015357500000000, 0.0013226500000000, 0.0001627400000000 ] - [ -0.0455397100000000, -0.0626351400000000, 0.0889490400000000 ] - [ 0.0000648700000000, 0.0005240500000000, 0.0016586500000000 ] - [ -0.0007676500000000, -0.0010405300000000, -0.0023278900000000 ] - [ -0.0000635300000000, 0.0001839000000000, 0.0002852200000000 ] - [ -0.0155337200000000, 0.0285685700000000, 0.0060727500000000 ] - [ -0.0013474700000000, 0.0011869600000000, 0.0003137600000000 ] - [ -0.0000189700000000, -0.0002569700000000, -0.0011996900000000 ] - [ -0.0008265000000000, 0.0007473900000000, -0.0007444700000000 ] - [ 0.0013474700000000, -0.0011869600000000, 0.0003137600000000 ] - [ 0.0155337200000000, -0.0285685700000000, 0.0060727500000000 ] - [ 0.0008265000000000, -0.0007473900000000, -0.0007444700000000 ] - [ 0.0000189700000000, 0.0002569700000000, -0.0011996900000000 ] - [ 0.0022500300000000, 0.0026192600000000, -0.0004393900000000 ] - [ -0.0006625700000000, -0.0004533800000000, 0.0000687300000000 ] - [ -0.0026853900000000, -0.0029308000000000, 0.0035591200000000 ] - [ 0.0015865000000000, 0.0001046400000000, 0.0012481000000000 ] - [ 0.0028497100000000, -0.0031049200000000, 0.0013773500000000 ] - [ -0.0014605900000000, 0.0006304600000000, -0.0007760100000000 ] - [ -0.0018017900000000, 0.0031255700000000, -0.0025798900000000 ] - [ 0.0005789100000000, -0.0001969800000000, -0.0019156900000000 ] - [ -0.0000648700000000, -0.0005240500000000, 0.0016586500000000 ] - [ 0.0455397100000000, 0.0626351400000000, 0.0889490400000000 ] - [ 0.0000635300000000, -0.0001839000000000, 0.0002852200000000 ] - [ 0.0007676500000000, 0.0010405300000000, -0.0023278900000000 ] - [ 0.0014605900000000, -0.0006304600000000, -0.0007760100000000 ] - [ -0.0028497100000000, 0.0031049200000000, 0.0013773500000000 ] - [ -0.0005789100000000, 0.0001969800000000, -0.0019156900000000 ] - [ 0.0018017900000000, -0.0031255700000000, -0.0025798900000000 ] - [ 0.0001896000000000, -0.0006076400000000, -0.0003383400000000 ] - [ -0.0596853500000000, 0.0492805000000000, 0.0861117900000000 ] - [ 0.0003151800000000, -0.0001087500000000, -0.0015725100000000 ] - [ -0.0005469800000000, 0.0009494200000000, -0.0041063000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0030366400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001321900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017567800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008550300000000 ] - [ 0.0008482400000000, -0.0000972200000000, -0.0005399200000000 ] - [ -0.0008482400000000, 0.0000972200000000, -0.0005399200000000 ] - [ -0.0026636300000000, -0.0010451300000000, -0.0002057400000000 ] - [ 0.0026636300000000, 0.0010451300000000, -0.0002057400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0334069200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003952900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0289473300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002844000000000 ] - [ 0.0016623600000000, 0.0120025400000000, 0.0087913200000000 ] - [ -0.0016623600000000, -0.0120025400000000, 0.0087913200000000 ] - [ 0.0001217900000000, -0.0000152400000000, -0.0043445800000000 ] - [ -0.0001217900000000, 0.0000152400000000, -0.0043445800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.4010028900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014389000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050993900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014253900000000 ] - [ 0.0028295800000000, 0.0002002200000000, -0.0014477700000000 ] - [ -0.0028295800000000, -0.0002002200000000, -0.0014477700000000 ] - [ -0.0025437500000000, 0.0008162300000000, -0.0014971500000000 ] - [ 0.0025437500000000, -0.0008162300000000, -0.0014971500000000 ] - [ 0.0001462600000000, 0.0003956100000000, 0.0006623500000000 ] - [ 0.0133884000000000, -0.0244658500000000, 0.0029096800000000 ] - [ -0.0003946600000000, 0.0014382200000000, 0.0003369800000000 ] - [ -0.0012272500000000, 0.0030070400000000, 0.0002442400000000 ] - [ 0.0014202500000000, -0.0025946200000000, -0.0002497000000000 ] - [ -0.0020520200000000, 0.0043438400000000, 0.0026838600000000 ] - [ 0.0004876000000000, -0.0011728600000000, 0.0002865500000000 ] - [ 0.0024619200000000, -0.0051563500000000, -0.0009565300000000 ] - [ 0.0020520200000000, -0.0043438400000000, 0.0026838600000000 ] - [ -0.0014202500000000, 0.0025946200000000, -0.0002497000000000 ] - [ -0.0024619200000000, 0.0051563500000000, -0.0009565300000000 ] - [ -0.0004876000000000, 0.0011728600000000, 0.0002865500000000 ] - [ 0.0007396600000000, 0.0019029800000000, -0.0002551300000000 ] - [ -0.0015926400000000, -0.0021279600000000, -0.0013166800000000 ] - [ -0.0002273400000000, 0.0005078200000000, -0.0007553000000000 ] - [ 0.0032782500000000, 0.0072659700000000, 0.0022372100000000 ] - [ 0.0015926400000000, 0.0021279600000000, -0.0013166800000000 ] - [ -0.0007396600000000, -0.0019029800000000, -0.0002551300000000 ] - [ -0.0032782500000000, -0.0072659700000000, 0.0022372100000000 ] - [ 0.0002273400000000, -0.0005078200000000, -0.0007553000000000 ] - [ -0.0133884000000000, 0.0244658500000000, 0.0029096800000000 ] - [ -0.0001462600000000, -0.0003956100000000, 0.0006623500000000 ] - [ 0.0012272500000000, -0.0030070400000000, 0.0002442400000000 ] - [ 0.0003946600000000, -0.0014382200000000, 0.0003369800000000 ] - [ -0.0011293000000000, -0.0021497900000000, 0.0000510500000000 ] - [ -0.0131138000000000, -0.0271052100000000, 0.0018413100000000 ] - [ -0.0005596700000000, -0.0011767000000000, -0.0002862000000000 ] - [ 0.0002453200000000, 0.0004355200000000, -0.0004331500000000 ] - [ 0.0131138000000000, 0.0271052100000000, 0.0018413100000000 ] - [ 0.0011293000000000, 0.0021497900000000, 0.0000510500000000 ] - [ -0.0002453200000000, -0.0004355200000000, -0.0004331500000000 ] - [ 0.0005596700000000, 0.0011767000000000, -0.0002862000000000 ] - [ -0.0569972900000000, 0.0468990600000000, -0.0860677600000000 ] - [ -0.0001139800000000, -0.0004639700000000, -0.0016324500000000 ] - [ -0.0008694400000000, 0.0011211500000000, 0.0021357500000000 ] - [ -0.0000063700000000, 0.0000635000000000, -0.0004032700000000 ] - [ -0.0157883300000000, -0.0291047700000000, -0.0073667900000000 ] - [ -0.0009505800000000, -0.0017052600000000, -0.0004079600000000 ] - [ -0.0001617100000000, -0.0004752700000000, 0.0011632200000000 ] - [ -0.0007880900000000, -0.0014920700000000, 0.0006399800000000 ] - [ 0.0009505800000000, 0.0017052600000000, -0.0004079600000000 ] - [ 0.0157883300000000, 0.0291047700000000, -0.0073667900000000 ] - [ 0.0007880900000000, 0.0014920700000000, 0.0006399800000000 ] - [ 0.0001617100000000, 0.0004752700000000, 0.0011632200000000 ] - [ -0.0012302200000000, -0.0011474400000000, 0.0002850900000000 ] - [ 0.0014550300000000, 0.0019620600000000, 0.0025496800000000 ] - [ -0.0001083800000000, -0.0004151200000000, 0.0004482800000000 ] - [ -0.0040309600000000, -0.0052652800000000, 0.0012382100000000 ] - [ -0.0029964000000000, 0.0024488900000000, 0.0007626300000000 ] - [ 0.0016064600000000, -0.0023790900000000, 0.0000069000000000 ] - [ 0.0029629400000000, -0.0041690500000000, 0.0019940700000000 ] - [ 0.0003361300000000, -0.0016139900000000, -0.0000225100000000 ] - [ -0.0016064600000000, 0.0023790900000000, 0.0000069000000000 ] - [ 0.0029964000000000, -0.0024488900000000, 0.0007626300000000 ] - [ -0.0003361300000000, 0.0016139900000000, -0.0000225100000000 ] - [ -0.0029629400000000, 0.0041690500000000, 0.0019940700000000 ] - [ -0.0009773200000000, -0.0006096900000000, 0.0019047200000000 ] - [ 0.0019405200000000, 0.0024633900000000, 0.0024130700000000 ] - [ 0.0012702700000000, -0.0000602900000000, 0.0007322800000000 ] - [ -0.0029977400000000, -0.0030840200000000, -0.0015735400000000 ] - [ -0.0014550300000000, -0.0019620600000000, 0.0025496800000000 ] - [ 0.0012302200000000, 0.0011474400000000, 0.0002850900000000 ] - [ 0.0040309600000000, 0.0052652800000000, 0.0012382100000000 ] - [ 0.0001083800000000, 0.0004151200000000, 0.0004482800000000 ] - [ 0.0476714000000000, 0.0663084200000000, -0.0890305000000000 ] - [ -0.0002632300000000, -0.0001550700000000, 0.0002629700000000 ] - [ 0.0005588600000000, 0.0013902800000000, 0.0042540800000000 ] - [ -0.0001382800000000, 0.0001800100000000, 0.0016510200000000 ] - [ 0.0139388600000000, -0.0269451200000000, -0.0067713500000000 ] - [ -0.0002923400000000, 0.0005432300000000, -0.0009180100000000 ] - [ -0.0016267100000000, 0.0019992500000000, 0.0005935400000000 ] - [ -0.0008169500000000, 0.0009892800000000, 0.0001357200000000 ] - [ 0.0002923400000000, -0.0005432300000000, -0.0009180100000000 ] - [ -0.0139388600000000, 0.0269451200000000, -0.0067713500000000 ] - [ 0.0008169500000000, -0.0009892800000000, 0.0001357200000000 ] - [ 0.0016267100000000, -0.0019992500000000, 0.0005935400000000 ] - [ -0.0019405200000000, -0.0024633900000000, 0.0024130700000000 ] - [ 0.0009773200000000, 0.0006096900000000, 0.0019047200000000 ] - [ 0.0029977400000000, 0.0030840200000000, -0.0015735400000000 ] - [ -0.0012702700000000, 0.0000602900000000, 0.0007322800000000 ] - [ -0.0026611200000000, 0.0034926200000000, -0.0033217800000000 ] - [ 0.0016655400000000, -0.0002698300000000, -0.0011592400000000 ] - [ 0.0019982000000000, -0.0027524000000000, 0.0006473500000000 ] - [ -0.0003740700000000, 0.0005567900000000, -0.0000154300000000 ] - [ 0.0002632300000000, 0.0001550700000000, 0.0002629700000000 ] - [ -0.0476714000000000, -0.0663084200000000, -0.0890305000000000 ] - [ 0.0001382800000000, -0.0001800100000000, 0.0016510200000000 ] - [ -0.0005588600000000, -0.0013902800000000, 0.0042540800000000 ] - [ -0.0016655400000000, 0.0002698300000000, -0.0011592400000000 ] - [ 0.0026611200000000, -0.0034926200000000, -0.0033217800000000 ] - [ 0.0003740700000000, -0.0005567900000000, -0.0000154300000000 ] - [ -0.0019982000000000, 0.0027524000000000, 0.0006473500000000 ] - [ 0.0001139800000000, 0.0004639700000000, -0.0016324500000000 ] - [ 0.0569972900000000, -0.0468990600000000, -0.0860677600000000 ] - [ 0.0000063700000000, -0.0000635000000000, -0.0004032700000000 ] - [ 0.0008694400000000, -0.0011211500000000, 0.0021357500000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006452800000000, -0.0001859500000000, -0.0004480400000000 ] - [ -0.0025904500000000, 0.0007351500000000, -0.0004783900000000 ] - [ 0.0002426400000000, -0.0000436600000000, -0.0003247700000000 ] - [ -0.0002731400000000, -0.0000340800000000, -0.0002474900000000 ] - [ -0.0000877600000000, 0.0001994000000000, 0.0006656600000000 ] - [ 0.0002204500000000, -0.0000034200000000, 0.0002970200000000 ] - [ -0.0002494300000000, 0.0035265900000000, -0.0013035400000000 ] - [ 0.0006722500000000, -0.0000825900000000, 0.0004650800000000 ] - [ 0.0013330800000000, 0.0002475400000000, 0.0007241500000000 ] - [ -0.0021186900000000, 0.0007046600000000, -0.0021698000000000 ] - [ 0.0016481300000000, 0.0006866200000000, -0.0003671800000000 ] - [ 0.0037777500000000, -0.0049736800000000, 0.0109932100000000 ] - [ 0.0116717700000000, -0.0170749600000000, 0.0042248400000000 ] - [ 0.0023437900000000, 0.0003069700000000, -0.0005119900000000 ] - [ -0.0006632500000000, -0.0002684200000000, -0.0000007100000000 ] - [ 0.0007609000000000, 0.0000141200000000, 0.0002815300000000 ] - [ 0.0017383800000000, 0.0007062100000000, -0.0003629400000000 ] - [ 0.0284276200000000, -0.0275798900000000, -0.0137387000000000 ] - [ 0.0006140500000000, 0.0001206500000000, 0.0001778500000000 ] - [ -0.0007556100000000, 0.0001110400000000, 0.0010029900000000 ] - [ 0.0005852400000000, -0.0019848800000000, 0.0018136500000000 ] - [ 0.0006862000000000, -0.0000631600000000, -0.0005147100000000 ] - [ -0.0003025900000000, -0.0022516800000000, -0.0030646400000000 ] - [ 0.0014825300000000, 0.0004110900000000, 0.0004452500000000 ] - [ -0.4462085200000000, 0.5726009100000000, -0.1074842000000000 ] - [ 0.0001791600000000, 0.0004404900000000, 0.0005793700000000 ] - [ -0.0008158800000000, 0.0021093600000000, 0.0003655600000000 ] - [ -0.0001277000000000, 0.0009412800000000, 0.0004692200000000 ] - [ -0.0004117800000000, 0.0012793600000000, 0.0025218700000000 ] - [ 0.0010416000000000, -0.0021128700000000, 0.0000306300000000 ] - [ -0.0003210300000000, 0.0010714300000000, -0.0005000200000000 ] - [ 0.0010253300000000, -0.0020498400000000, 0.0000278000000000 ] - [ -0.0003539600000000, 0.0006861100000000, 0.0002218500000000 ] - [ -0.0004564400000000, 0.0009837400000000, 0.0003031600000000 ] - [ -0.0004786500000000, 0.0010122100000000, 0.0002999300000000 ] - [ -0.0003191000000000, 0.0004970300000000, 0.0004226600000000 ] - [ -0.0003219400000000, 0.0001931700000000, -0.0006890800000000 ] - [ 0.0006536900000000, 0.0018553700000000, -0.0003031600000000 ] - [ -0.0044857600000000, -0.0056665300000000, -0.0021023400000000 ] - [ 0.0007984500000000, 0.0021213700000000, -0.0002573500000000 ] - [ -0.0002097300000000, -0.0010623400000000, -0.0004344100000000 ] - [ -0.0002099000000000, -0.0010909400000000, -0.0004434500000000 ] - [ 0.0010577200000000, 0.0007672800000000, -0.0010434000000000 ] - [ 0.0010656800000000, 0.0020868800000000, -0.0013018600000000 ] - [ 0.0005395700000000, -0.0017096700000000, 0.0003212900000000 ] - [ 0.0034532700000000, -0.0053470400000000, -0.0003939800000000 ] - [ 0.0004383300000000, -0.0014619700000000, 0.0003909700000000 ] - [ 0.0004171000000000, -0.0014438900000000, 0.0003911500000000 ] - [ -0.0059806800000000, -0.0103169300000000, 0.0025894500000000 ] - [ -0.0002064400000000, -0.0005290400000000, -0.0004066600000000 ] - [ -0.0011670600000000, -0.0025205600000000, -0.0000884000000000 ] - [ -0.0003974900000000, -0.0009114800000000, -0.0002837800000000 ] - [ 0.0020705000000000, 0.0040296600000000, 0.0004779600000000 ] - [ 0.0030767700000000, 0.0072518000000000, 0.0010403700000000 ] - [ 0.0007667400000000, 0.0015822200000000, -0.0002068400000000 ] - [ 0.0008723300000000, 0.0018598500000000, -0.0001926600000000 ] - [ -0.0008261800000000, 0.0002926300000000, -0.0007493300000000 ] - [ -0.0019683300000000, 0.0010301400000000, -0.0012787000000000 ] - [ -0.0003686400000000, 0.0001011900000000, -0.0011087500000000 ] - [ -0.0000531200000000, 0.0001057900000000, -0.0010263000000000 ] - [ -0.0029530300000000, -0.0028545300000000, -0.0005221000000000 ] - [ -0.0019018900000000, -0.0050863900000000, -0.0006988200000000 ] - [ -0.0008744900000000, -0.0017681000000000, 0.0001797900000000 ] - [ -0.0010494100000000, -0.0020699200000000, 0.0000319900000000 ] - [ 0.0043196200000000, 0.0083258200000000, -0.0018351200000000 ] - [ 0.0000724700000000, 0.0010909700000000, 0.0003535600000000 ] - [ 0.0014118600000000, 0.0024780300000000, 0.0000085900000000 ] - [ 0.0004692100000000, 0.0013837100000000, 0.0002000600000000 ] - [ -0.0000567400000000, -0.0001392300000000, 0.0006466300000000 ] - [ -0.0012326800000000, -0.0012406100000000, 0.0001919300000000 ] - [ 0.0025057900000000, 0.0056130300000000, -0.0005919600000000 ] - [ -0.0014510100000000, -0.0014280900000000, 0.0001803000000000 ] - [ 0.0003939800000000, -0.0011930700000000, -0.0003711500000000 ] - [ 0.0007371100000000, -0.0014848000000000, 0.0000527600000000 ] - [ 0.0006727900000000, -0.0014837400000000, -0.0001884800000000 ] - [ -0.0001114200000000, -0.0006801200000000, -0.0004622800000000 ] - [ 0.0007473100000000, -0.0001780200000000, -0.0011394700000000 ] - [ -0.0014030000000000, 0.0021620300000000, -0.0000895300000000 ] - [ 0.0014477500000000, -0.0006367400000000, -0.0010214900000000 ] - [ -0.0014451900000000, 0.0021123200000000, -0.0000525700000000 ] - [ 0.0005720600000000, 0.0011619300000000, 0.0005205300000000 ] - [ -0.0005735500000000, -0.0004153700000000, 0.0010202400000000 ] - [ 0.0023019500000000, 0.0069210600000000, 0.0039318000000000 ] - [ -0.0009781900000000, -0.0006680000000000, 0.0009078800000000 ] - [ 0.0005880500000000, 0.0006911300000000, 0.0002127300000000 ] - [ 0.0008494800000000, 0.0006808400000000, 0.0005428000000000 ] - [ -0.0001673000000000, -0.0005010100000000, 0.0007936800000000 ] - [ -0.0015492400000000, -0.0009284600000000, -0.0004976400000000 ] - [ -0.0014229300000000, -0.0017200300000000, 0.0006954200000000 ] - [ -0.0055119300000000, -0.0028335400000000, 0.0063944900000000 ] - [ -0.0003692600000000, -0.0000184000000000, 0.0010909000000000 ] - [ -0.0000950100000000, -0.0003126700000000, -0.0000918500000000 ] - [ -0.0013445500000000, 0.0018194100000000, -0.0000591200000000 ] - [ -0.0019130200000000, 0.0034222200000000, 0.0000979000000000 ] - [ -0.0008484900000000, 0.0009550400000000, -0.0003403000000000 ] - [ -0.0008787000000000, 0.0009387400000000, -0.0003279700000000 ] - [ 0.2493906100000000, -0.3350136600000000, 0.0643399900000000 ] - [ 0.0000529400000000, -0.0002891100000000, -0.0004362700000000 ] - [ 0.0012407700000000, -0.0013053200000000, -0.0003300000000000 ] - [ 0.0005134100000000, -0.0006026100000000, -0.0003917200000000 ] - [ -0.0003227500000000, 0.0000376500000000, 0.0003522400000000 ] - [ -0.0001310700000000, -0.0001588500000000, 0.0010377300000000 ] - [ -0.0018082900000000, 0.0000612800000000, 0.0029514700000000 ] - [ -0.0011797900000000, -0.0024619200000000, 0.0014839500000000 ] - [ -0.0002537600000000, 0.0012506100000000, -0.0016252000000000 ] - [ -0.0002419500000000, 0.0004577400000000, -0.0007953100000000 ] - [ 0.0001108700000000, 0.0006193600000000, -0.0005490300000000 ] - [ -0.0004841700000000, 0.0008960000000000, -0.0013560100000000 ] - [ 0.0015639000000000, 0.0101690500000000, 0.0061195300000000 ] - [ -0.0006159900000000, -0.0010050300000000, 0.0010182100000000 ] - [ 0.0009095800000000, 0.0007116900000000, -0.0001110600000000 ] - [ -0.0002721300000000, -0.0005877000000000, 0.0010558200000000 ] - [ -0.0004600900000000, -0.0001970500000000, -0.0043447200000000 ] - [ -0.0006838100000000, 0.0003225300000000, -0.0006595100000000 ] - [ 0.0011344200000000, -0.0021674200000000, -0.0004701500000000 ] - [ -0.0007025400000000, 0.0003296200000000, -0.0011695900000000 ] - [ 0.1619270700000000, -0.2051874800000000, 0.0395232300000000 ] - [ -0.0008190100000000, 0.0005355000000000, -0.0008713800000000 ] - [ 0.0008823800000000, -0.0006717000000000, -0.0011836200000000 ] - [ -0.0002860100000000, 0.0002415600000000, -0.0010696200000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006527500000000, 0.0001916900000000, -0.0003242900000000 ] - [ 0.0026017800000000, -0.0006832400000000, -0.0002802400000000 ] - [ -0.0002424700000000, 0.0000439700000000, -0.0004426300000000 ] - [ 0.0002721900000000, 0.0000333800000000, -0.0005249300000000 ] - [ 0.0000911100000000, -0.0001993900000000, 0.0000990100000000 ] - [ -0.0002246200000000, 0.0000032800000000, 0.0004708600000000 ] - [ 0.0002109000000000, -0.0035852300000000, 0.0021232300000000 ] - [ -0.0006709100000000, 0.0000825700000000, 0.0003046800000000 ] - [ -0.0013294100000000, -0.0002515600000000, -0.0004961700000000 ] - [ 0.0021055600000000, -0.0007165700000000, 0.0024021400000000 ] - [ -0.0016464500000000, -0.0007003100000000, 0.0006046700000000 ] - [ -0.0038196000000000, 0.0049428000000000, -0.0107409300000000 ] - [ -0.0115799800000000, 0.0171425900000000, -0.0044880400000000 ] - [ -0.0023436400000000, -0.0003056700000000, 0.0002829300000000 ] - [ 0.0006712000000000, 0.0002668700000000, -0.0002301900000000 ] - [ -0.0007611600000000, -0.0000135300000000, -0.0005075500000000 ] - [ -0.0017462100000000, -0.0007110500000000, 0.0006897400000000 ] - [ -0.0284774300000000, 0.0271959600000000, 0.0137463000000000 ] - [ -0.0006150800000000, -0.0001217800000000, 0.0001456500000000 ] - [ 0.0007546300000000, -0.0001100400000000, -0.0006813100000000 ] - [ -0.0005741700000000, 0.0019773000000000, -0.0021345600000000 ] - [ -0.0006895300000000, 0.0000653200000000, 0.0001940200000000 ] - [ 0.0003493600000000, 0.0022812700000000, 0.0027465000000000 ] - [ -0.0014893900000000, -0.0004092600000000, -0.0007687200000000 ] - [ 0.4452350500000000, -0.5742801700000000, 0.1087251000000000 ] - [ -0.0009693400000000, 0.0023700400000000, 0.0002008800000000 ] - [ 0.0000149000000000, 0.0007185100000000, 0.0004079200000000 ] - [ -0.0006643300000000, 0.0018680100000000, 0.0003086000000000 ] - [ 0.0016530800000000, -0.0039327700000000, -0.0020999800000000 ] - [ 0.0001933200000000, -0.0005424500000000, 0.0003857500000000 ] - [ 0.0015582600000000, -0.0037274400000000, 0.0009118600000000 ] - [ 0.0002172400000000, -0.0006255300000000, 0.0003838300000000 ] - [ -0.0008815100000000, 0.0019712400000000, 0.0001948800000000 ] - [ -0.0007879000000000, 0.0016943900000000, 0.0001071500000000 ] - [ -0.0007617100000000, 0.0016600400000000, 0.0001120300000000 ] - [ -0.0009251300000000, 0.0021754600000000, -0.0000113800000000 ] - [ 0.0011209600000000, 0.0026323900000000, -0.0000873800000000 ] - [ 0.0001433700000000, 0.0009682200000000, -0.0004715600000000 ] - [ 0.0052646600000000, 0.0084643900000000, 0.0013287200000000 ] - [ -0.0000023600000000, 0.0006997300000000, -0.0005232000000000 ] - [ -0.0005812400000000, -0.0017468500000000, -0.0003435500000000 ] - [ -0.0005887400000000, -0.0017327700000000, -0.0003340700000000 ] - [ -0.0018747100000000, -0.0036137700000000, 0.0002772900000000 ] - [ -0.0018571900000000, -0.0048929400000000, 0.0005207500000000 ] - [ 0.0002453400000000, -0.0010855600000000, 0.0004615000000000 ] - [ -0.0026611500000000, 0.0025504100000000, 0.0011699600000000 ] - [ 0.0003620700000000, -0.0013646100000000, 0.0003818300000000 ] - [ 0.0003666900000000, -0.0013529800000000, 0.0003916200000000 ] - [ 0.0047390700000000, 0.0076487800000000, -0.0030076000000000 ] - [ -0.0010394400000000, -0.0021528600000000, -0.0000015500000000 ] - [ -0.0000705400000000, -0.0001415700000000, -0.0003271800000000 ] - [ -0.0008386500000000, -0.0017432700000000, -0.0001327800000000 ] - [ -0.0008482900000000, -0.0013926800000000, -0.0008987700000000 ] - [ -0.0018219600000000, -0.0045574300000000, -0.0014555100000000 ] - [ 0.0004737500000000, 0.0010845000000000, -0.0002073700000000 ] - [ 0.0003600400000000, 0.0007961400000000, -0.0002225300000000 ] - [ 0.0005318300000000, -0.0001431700000000, -0.0012222800000000 ] - [ 0.0016778000000000, -0.0008103800000000, -0.0006713100000000 ] - [ 0.0000664000000000, 0.0000541700000000, -0.0008621700000000 ] - [ -0.0002477000000000, 0.0000468700000000, -0.0009505100000000 ] - [ 0.0013428800000000, -0.0004555500000000, 0.0008762300000000 ] - [ 0.0002869600000000, 0.0017735000000000, 0.0010438400000000 ] - [ -0.0007471100000000, -0.0015447600000000, 0.0001656500000000 ] - [ -0.0005672500000000, -0.0012277600000000, 0.0003179600000000 ] - [ -0.0027231200000000, -0.0050083500000000, 0.0021783900000000 ] - [ 0.0015532700000000, 0.0022171200000000, -0.0000062200000000 ] - [ 0.0002059700000000, 0.0008219000000000, 0.0003409600000000 ] - [ 0.0011488900000000, 0.0019279300000000, 0.0001477500000000 ] - [ -0.0016193300000000, -0.0016470700000000, -0.0000499500000000 ] - [ -0.0004383700000000, -0.0005347400000000, 0.0004119800000000 ] - [ -0.0041693300000000, -0.0073898200000000, 0.0012126900000000 ] - [ -0.0002224600000000, -0.0003537700000000, 0.0004193600000000 ] - [ 0.0012225600000000, -0.0021115800000000, 0.0000226700000000 ] - [ 0.0008867500000000, -0.0018225200000000, -0.0004031900000000 ] - [ 0.0009484500000000, -0.0018168900000000, -0.0001608900000000 ] - [ 0.0017345500000000, -0.0026285000000000, 0.0001152700000000 ] - [ -0.0023703800000000, 0.0034858900000000, 0.0007832200000000 ] - [ -0.0002129500000000, 0.0011403200000000, -0.0002587400000000 ] - [ -0.0030732900000000, 0.0039257800000000, 0.0006657200000000 ] - [ -0.0001740600000000, 0.0011949800000000, -0.0002966500000000 ] - [ -0.0008752700000000, -0.0013136500000000, 0.0014479600000000 ] - [ 0.0002713800000000, 0.0002601400000000, 0.0009529500000000 ] - [ -0.0026354100000000, -0.0070681500000000, -0.0019489800000000 ] - [ 0.0006774900000000, 0.0005140000000000, 0.0010610600000000 ] - [ 0.0010827200000000, 0.0010901600000000, 0.0003913100000000 ] - [ 0.0008260500000000, 0.0011016100000000, 0.0000561400000000 ] - [ 0.0018533800000000, 0.0022990200000000, -0.0001990700000000 ] - [ 0.0032185000000000, 0.0027003900000000, 0.0010928600000000 ] - [ 0.0012541700000000, 0.0021488200000000, 0.0012459300000000 ] - [ 0.0053580800000000, 0.0032216800000000, -0.0044540000000000 ] - [ 0.0001932300000000, 0.0004301200000000, 0.0008411600000000 ] - [ -0.0000771800000000, 0.0007344400000000, 0.0020318300000000 ] - [ -0.0003246800000000, -0.0000378100000000, -0.0005475200000000 ] - [ 0.0002434000000000, -0.0016361200000000, -0.0007016700000000 ] - [ -0.0008269900000000, 0.0008331800000000, -0.0002605800000000 ] - [ -0.0007911800000000, 0.0008375900000000, -0.0002753100000000 ] - [ -0.2479543700000000, 0.3452502000000000, -0.0672144900000000 ] - [ 0.0016254400000000, -0.0014964500000000, -0.0001659100000000 ] - [ 0.0004313800000000, -0.0004718200000000, -0.0002739200000000 ] - [ 0.0011598700000000, -0.0011838200000000, -0.0002093800000000 ] - [ 0.0006206800000000, 0.0001151300000000, 0.0016197000000000 ] - [ 0.0004333100000000, 0.0003127200000000, 0.0009327200000000 ] - [ 0.0021237300000000, 0.0000712000000000, -0.0010077600000000 ] - [ 0.0014820900000000, 0.0026076400000000, 0.0004916000000000 ] - [ 0.0004251700000000, -0.0008329000000000, -0.0003004800000000 ] - [ 0.0004242200000000, -0.0000488000000000, -0.0011392600000000 ] - [ 0.0000581100000000, -0.0002052500000000, -0.0013862500000000 ] - [ 0.0006615000000000, -0.0004888400000000, -0.0005776100000000 ] - [ -0.0013741700000000, -0.0105803000000000, -0.0042219800000000 ] - [ 0.0007929400000000, 0.0005945400000000, 0.0009137100000000 ] - [ -0.0007314400000000, -0.0011204300000000, 0.0020499800000000 ] - [ 0.0004442800000000, 0.0001698700000000, 0.0008774500000000 ] - [ 0.0002701400000000, -0.0002126200000000, 0.0024048700000000 ] - [ 0.0005103600000000, -0.0007348800000000, -0.0012779800000000 ] - [ -0.0013149800000000, 0.0017544600000000, -0.0014637800000000 ] - [ 0.0005287300000000, -0.0007495800000000, -0.0007639300000000 ] - [ -0.1612047900000000, 0.1977706500000000, -0.0393813700000000 ] - [ 0.0011254500000000, -0.0006866500000000, -0.0011020400000000 ] - [ -0.0005788100000000, 0.0005129200000000, -0.0007899100000000 ] - [ 0.0005849500000000, -0.0003920000000000, -0.0009032800000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0011899500000000, 0.0003585300000000, -0.0002829000000000 ] - [ 0.0074155500000000, 0.0059402800000000, 0.0004687400000000 ] - [ -0.0004116000000000, 0.0000768600000000, -0.0004968000000000 ] - [ 0.0004543300000000, 0.0000573400000000, -0.0006493800000000 ] - [ 0.0001854000000000, -0.0003141400000000, -0.0000475400000000 ] - [ -0.0003925600000000, 0.0000004200000000, 0.0005103000000000 ] - [ 0.0055729300000000, -0.0014101200000000, -0.0010006600000000 ] - [ -0.0013225400000000, 0.0000581000000000, 0.0002123700000000 ] - [ -0.0022671700000000, -0.0004321800000000, -0.0010112000000000 ] - [ 0.0035835200000000, -0.0009417700000000, 0.0037969100000000 ] - [ -0.0027850900000000, -0.0013449600000000, 0.0010262400000000 ] - [ -0.0046168400000000, 0.0083311600000000, -0.0187722900000000 ] - [ -0.0186594300000000, 0.0296705800000000, -0.0077345200000000 ] - [ -0.0038939800000000, 0.0000362400000000, 0.0007504900000000 ] - [ 0.0012610500000000, 0.0004388600000000, -0.0004413700000000 ] - [ -0.0013671500000000, 0.0000017500000000, -0.0008744000000000 ] - [ -0.0029692300000000, -0.0013374300000000, 0.0011451800000000 ] - [ -0.0348953300000000, 0.0453905300000000, 0.0256499800000000 ] - [ -0.0010337300000000, -0.0002177300000000, 0.0001065600000000 ] - [ 0.0011909500000000, -0.0002605300000000, -0.0014514400000000 ] - [ -0.0008746100000000, 0.0032046800000000, -0.0036580900000000 ] - [ -0.0011917000000000, 0.0001780000000000, 0.0003436300000000 ] - [ 0.0008953000000000, 0.0040931500000000, 0.0057237100000000 ] - [ -0.0025660700000000, -0.0004945000000000, -0.0010296400000000 ] - [ 0.5787659000000001, -1.1139242800000000, 0.1974300000000000 ] - [ -0.0013438700000000, 0.0029763300000000, 0.0000820100000000 ] - [ 0.0003253100000000, 0.0001954400000000, 0.0004375800000000 ] - [ -0.0008355400000000, 0.0021654400000000, 0.0002564600000000 ] - [ 0.0028606200000000, -0.0067008900000000, -0.0037848800000000 ] - [ -0.0000669100000000, -0.0000696200000000, 0.0004841300000000 ] - [ 0.0027097500000000, -0.0064228900000000, 0.0010469300000000 ] - [ -0.0000834400000000, -0.0000890900000000, 0.0005189400000000 ] - [ -0.0012504100000000, 0.0028465600000000, 0.0001579100000000 ] - [ -0.0009097100000000, 0.0019142800000000, 0.0000809100000000 ] - [ -0.0010873800000000, 0.0022491900000000, -0.0000453800000000 ] - [ -0.0012845600000000, 0.0031184200000000, -0.0002603800000000 ] - [ 0.0015865500000000, 0.0034089500000000, 0.0001023800000000 ] - [ -0.0000651800000000, 0.0006004500000000, -0.0005408900000000 ] - [ 0.0074143700000000, 0.0119219500000000, 0.0016544700000000 ] - [ -0.0003261100000000, 0.0001432700000000, -0.0006275200000000 ] - [ -0.0006940200000000, -0.0019530400000000, -0.0003144000000000 ] - [ -0.0007245000000000, -0.0019568900000000, -0.0003197000000000 ] - [ -0.0038514500000000, -0.0069835800000000, 0.0010822900000000 ] - [ -0.0025488400000000, -0.0069946000000000, 0.0013710300000000 ] - [ 0.0000669700000000, -0.0003696200000000, 0.0005678500000000 ] - [ -0.0035614500000000, 0.0029953000000000, 0.0017455600000000 ] - [ 0.0003177600000000, -0.0012962400000000, 0.0003792400000000 ] - [ 0.0003389700000000, -0.0012983000000000, 0.0003906000000000 ] - [ 0.0073261300000000, 0.0123357300000000, -0.0044746000000000 ] - [ -0.0013279200000000, -0.0026989400000000, 0.0001388200000000 ] - [ 0.0004391000000000, 0.0009663500000000, -0.0003700000000000 ] - [ -0.0010045300000000, -0.0020613200000000, -0.0000721100000000 ] - [ -0.0020954100000000, -0.0039184300000000, -0.0015197100000000 ] - [ -0.0037330400000000, -0.0121011600000000, -0.0038769300000000 ] - [ 0.0003820900000000, 0.0009268000000000, -0.0001905800000000 ] - [ 0.0001151600000000, 0.0002998800000000, -0.0002255600000000 ] - [ 0.0009961500000000, -0.0006641500000000, -0.0015065900000000 ] - [ 0.0051297100000000, -0.0078808300000000, -0.0013276000000000 ] - [ 0.0002179200000000, 0.0000315200000000, -0.0007597800000000 ] - [ -0.0002840400000000, 0.0000143300000000, -0.0008716800000000 ] - [ 0.0033117700000000, 0.0006128100000000, 0.0015704800000000 ] - [ 0.0006154100000000, 0.0052725000000000, 0.0023791400000000 ] - [ -0.0007368500000000, -0.0014575100000000, 0.0001484300000000 ] - [ -0.0003560400000000, -0.0008459500000000, 0.0004148200000000 ] - [ -0.0050395500000000, -0.0089081900000000, 0.0031974500000000 ] - [ 0.0020884700000000, 0.0025888100000000, -0.0001416200000000 ] - [ -0.0003122500000000, 0.0000533100000000, 0.0004637200000000 ] - [ 0.0014094100000000, 0.0021105700000000, 0.0001300200000000 ] - [ -0.0021292900000000, -0.0021898500000000, -0.0002425500000000 ] - [ -0.0001482100000000, -0.0002806400000000, 0.0005039900000000 ] - [ -0.0056663300000000, -0.0102813900000000, 0.0006774200000000 ] - [ 0.0002336800000000, 0.0000282100000000, 0.0005097200000000 ] - [ 0.0015826000000000, -0.0026777700000000, 0.0001739700000000 ] - [ 0.0008970200000000, -0.0019276100000000, -0.0005511300000000 ] - [ 0.0009471200000000, -0.0021787100000000, -0.0000023400000000 ] - [ 0.0025856700000000, -0.0035025900000000, 0.0004414400000000 ] - [ -0.0034449200000000, 0.0052848100000000, 0.0012619900000000 ] - [ 0.0001924100000000, 0.0008092900000000, -0.0002934600000000 ] - [ -0.0043576100000000, 0.0063745200000000, 0.0016672500000000 ] - [ 0.0003000500000000, 0.0008448200000000, -0.0003865400000000 ] - [ -0.0013864900000000, -0.0021305900000000, 0.0018520600000000 ] - [ 0.0005921400000000, 0.0005131500000000, 0.0009742700000000 ] - [ -0.0040471000000000, -0.0105491800000000, -0.0032561200000000 ] - [ 0.0013265800000000, 0.0009081500000000, 0.0010920400000000 ] - [ 0.0012311700000000, 0.0012370000000000, 0.0004683700000000 ] - [ 0.0008161400000000, 0.0012780000000000, -0.0001321600000000 ] - [ 0.0027065000000000, 0.0043641900000000, -0.0006050400000000 ] - [ 0.0048045200000000, 0.0046137200000000, 0.0018470100000000 ] - [ 0.0023069800000000, 0.0039215100000000, 0.0015109300000000 ] - [ 0.0112594500000000, 0.0070058800000000, -0.0111766600000000 ] - [ 0.0003728000000000, 0.0005756600000000, 0.0007452700000000 ] - [ 0.0000357900000000, 0.0012194700000000, 0.0028284700000000 ] - [ 0.0005225800000000, -0.0010539900000000, -0.0010233400000000 ] - [ 0.0014375800000000, -0.0037885000000000, -0.0012004100000000 ] - [ -0.0008470600000000, 0.0008207100000000, -0.0002175500000000 ] - [ -0.0007561600000000, 0.0008059700000000, -0.0002442200000000 ] - [ -0.3522374100000000, 0.6639303900000000, -0.1188968900000000 ] - [ 0.0021666500000000, -0.0019123300000000, -0.0000863500000000 ] - [ 0.0001476300000000, -0.0001915000000000, -0.0002432600000000 ] - [ 0.0013994500000000, -0.0014037600000000, -0.0001406300000000 ] - [ 0.0009198300000000, 0.0001535100000000, 0.0021158300000000 ] - [ 0.0006458400000000, 0.0004797600000000, 0.0009452000000000 ] - [ 0.0049141300000000, 0.0001968300000000, -0.0035657000000000 ] - [ 0.0023967700000000, 0.0042603800000000, -0.0000170600000000 ] - [ 0.0008618900000000, -0.0017270100000000, 0.0006452500000000 ] - [ 0.0006711500000000, -0.0002812700000000, -0.0012879400000000 ] - [ 0.0000982500000000, -0.0007982400000000, -0.0017814400000000 ] - [ 0.0012041800000000, -0.0012925500000000, -0.0002792100000000 ] - [ -0.0028436100000000, -0.0163486200000000, -0.0051653800000000 ] - [ 0.0012895000000000, 0.0011800400000000, 0.0008701900000000 ] - [ -0.0014698000000000, -0.0019956000000000, 0.0031184100000000 ] - [ 0.0007001600000000, 0.0004644400000000, 0.0008156500000000 ] - [ 0.0000334200000000, 0.0003979900000000, 0.0051654000000000 ] - [ 0.0008633300000000, -0.0011048000000000, -0.0014399100000000 ] - [ -0.0026846000000000, 0.0039921500000000, -0.0018155800000000 ] - [ 0.0009831700000000, -0.0011657700000000, -0.0006532800000000 ] - [ -0.1960681300000000, 0.3915964400000000, -0.0701460000000000 ] - [ 0.0018143600000000, -0.0010535500000000, -0.0012264500000000 ] - [ -0.0010724500000000, 0.0009472100000000, -0.0006087700000000 ] - [ 0.0008821300000000, -0.0006041900000000, -0.0008298900000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0012007700000000, -0.0003603800000000, -0.0004885100000000 ] - [ -0.0073665900000000, -0.0058905600000000, -0.0012248500000000 ] - [ 0.0004150400000000, -0.0000766000000000, -0.0002719500000000 ] - [ -0.0004597600000000, -0.0000580200000000, -0.0001213400000000 ] - [ -0.0001904400000000, 0.0003186100000000, 0.0008204700000000 ] - [ 0.0003957100000000, 0.0000008000000000, 0.0002560000000000 ] - [ -0.0056391200000000, 0.0014359200000000, 0.0017808000000000 ] - [ 0.0013337700000000, -0.0000548700000000, 0.0005612600000000 ] - [ 0.0023028000000000, 0.0004339700000000, 0.0012578200000000 ] - [ -0.0036279600000000, 0.0009587400000000, -0.0036289000000000 ] - [ 0.0028244700000000, 0.0013521500000000, -0.0008095000000000 ] - [ 0.0047141000000000, -0.0083502100000000, 0.0191708400000000 ] - [ 0.0186947400000000, -0.0299099800000000, 0.0075080100000000 ] - [ 0.0039588900000000, -0.0000510300000000, -0.0009796200000000 ] - [ -0.0012749300000000, -0.0004479400000000, 0.0002099600000000 ] - [ 0.0013800000000000, -0.0000131900000000, 0.0006517300000000 ] - [ 0.0030109200000000, 0.0013552400000000, -0.0008317900000000 ] - [ 0.0357989800000000, -0.0457918000000000, -0.0258646400000000 ] - [ 0.0010440900000000, 0.0002203500000000, 0.0002107600000000 ] - [ -0.0012052500000000, 0.0002648800000000, 0.0017756600000000 ] - [ 0.0008726900000000, -0.0032334500000000, 0.0033786200000000 ] - [ 0.0012070000000000, -0.0001827500000000, -0.0006722300000000 ] - [ -0.0009579900000000, -0.0041582300000000, -0.0060637600000000 ] - [ 0.0025908300000000, 0.0004992600000000, 0.0007267900000000 ] - [ -0.5690173900000000, 1.1034439199999999, -0.1943286100000000 ] - [ 0.0005903300000000, -0.0002344400000000, 0.0007134100000000 ] - [ -0.0010970800000000, 0.0025778500000000, 0.0003531100000000 ] - [ 0.0000705200000000, 0.0005940700000000, 0.0005347000000000 ] - [ -0.0016448700000000, 0.0040799500000000, 0.0042404400000000 ] - [ 0.0013124300000000, -0.0026055300000000, -0.0000719600000000 ] - [ -0.0014923700000000, 0.0038028800000000, -0.0006406500000000 ] - [ 0.0013266100000000, -0.0025833300000000, -0.0001065700000000 ] - [ 0.0000180900000000, -0.0002018800000000, 0.0002576400000000 ] - [ -0.0003251800000000, 0.0007406600000000, 0.0003354100000000 ] - [ -0.0001531300000000, 0.0004168400000000, 0.0004585100000000 ] - [ 0.0000476600000000, -0.0004631700000000, 0.0006777400000000 ] - [ -0.0008230500000000, -0.0006453800000000, -0.0008958500000000 ] - [ 0.0008466800000000, 0.0021942100000000, -0.0002442000000000 ] - [ -0.0067000000000000, -0.0092331200000000, -0.0024694800000000 ] - [ 0.0011125700000000, 0.0026588400000000, -0.0001567600000000 ] - [ -0.0000794600000000, -0.0008216900000000, -0.0004735000000000 ] - [ -0.0000416800000000, -0.0008055400000000, -0.0004729100000000 ] - [ 0.0031038700000000, 0.0042546100000000, -0.0018832100000000 ] - [ 0.0017917000000000, 0.0042491200000000, -0.0021633200000000 ] - [ 0.0007080600000000, -0.0024164200000000, 0.0002207700000000 ] - [ 0.0043597300000000, -0.0058712100000000, -0.0009748300000000 ] - [ 0.0004515200000000, -0.0014741100000000, 0.0004103600000000 ] - [ 0.0004367900000000, -0.0014830800000000, 0.0003958300000000 ] - [ -0.0086326000000000, -0.0151373300000000, 0.0040920900000000 ] - [ 0.0000999800000000, 0.0000590300000000, -0.0005593500000000 ] - [ -0.0016823500000000, -0.0036354800000000, -0.0000429900000000 ] - [ -0.0002277100000000, -0.0005858800000000, -0.0003459800000000 ] - [ 0.0033631700000000, 0.0066400000000000, 0.0011186900000000 ] - [ 0.0050044800000000, 0.0148644100000000, 0.0034868300000000 ] - [ 0.0008555400000000, 0.0017344500000000, -0.0002268900000000 ] - [ 0.0011215100000000, 0.0023629800000000, -0.0001904600000000 ] - [ -0.0013122100000000, 0.0008281900000000, -0.0004629600000000 ] - [ -0.0055217000000000, 0.0080787900000000, -0.0006410100000000 ] - [ -0.0005188900000000, 0.0001185900000000, -0.0012165800000000 ] - [ -0.0000139100000000, 0.0001401200000000, -0.0011010600000000 ] - [ -0.0049513400000000, -0.0038911700000000, -0.0012365000000000 ] - [ -0.0022420700000000, -0.0085692300000000, -0.0020435700000000 ] - [ -0.0008622100000000, -0.0018007000000000, 0.0002001300000000 ] - [ -0.0012467400000000, -0.0024141300000000, -0.0000697500000000 ] - [ 0.0067027100000000, 0.0122325000000000, -0.0028604400000000 ] - [ -0.0005062200000000, 0.0006599000000000, 0.0004942000000000 ] - [ 0.0019193500000000, 0.0032099600000000, -0.0001188500000000 ] - [ 0.0001866700000000, 0.0011505100000000, 0.0002167000000000 ] - [ 0.0004877000000000, 0.0004426700000000, 0.0008595600000000 ] - [ -0.0015164300000000, -0.0014845500000000, 0.0001003800000000 ] - [ 0.0040551400000000, 0.0086198400000000, -0.0001063700000000 ] - [ -0.0019025100000000, -0.0017986700000000, 0.0000951400000000 ] - [ 0.0000085200000000, -0.0005701300000000, -0.0005267800000000 ] - [ 0.0006957800000000, -0.0013188500000000, 0.0002083900000000 ] - [ 0.0006533900000000, -0.0010827400000000, -0.0003446700000000 ] - [ -0.0009930100000000, 0.0002550300000000, -0.0008000300000000 ] - [ 0.0018788500000000, -0.0020677000000000, -0.0016358500000000 ] - [ -0.0018055800000000, 0.0024612500000000, -0.0000531200000000 ] - [ 0.0027987300000000, -0.0031580700000000, -0.0020434800000000 ] - [ -0.0019123800000000, 0.0024204900000000, 0.0000407500000000 ] - [ 0.0011028100000000, 0.0020033300000000, 0.0001156800000000 ] - [ -0.0009032500000000, -0.0006753600000000, 0.0010006800000000 ] - [ 0.0038274500000000, 0.0104475800000000, 0.0052345800000000 ] - [ -0.0016457100000000, -0.0010730600000000, 0.0008790000000000 ] - [ 0.0004215200000000, 0.0005256900000000, 0.0001371900000000 ] - [ 0.0008397000000000, 0.0004824200000000, 0.0007457400000000 ] - [ -0.0010672700000000, -0.0026265600000000, 0.0012215100000000 ] - [ -0.0031818400000000, -0.0028715700000000, -0.0012582400000000 ] - [ -0.0025204900000000, -0.0035750100000000, 0.0004143000000000 ] - [ -0.0115434200000000, -0.0066616400000000, 0.0131955300000000 ] - [ -0.0005610600000000, -0.0001907100000000, 0.0011878000000000 ] - [ -0.0002136800000000, -0.0008259400000000, -0.0009060900000000 ] - [ -0.0022022700000000, 0.0028401900000000, 0.0004308900000000 ] - [ -0.0031212200000000, 0.0056005200000000, 0.0006015100000000 ] - [ -0.0008099000000000, 0.0009462700000000, -0.0003910600000000 ] - [ -0.0009042800000000, 0.0009601600000000, -0.0003635200000000 ] - [ 0.3266257000000000, -0.6294880200000000, 0.1090196300000000 ] - [ -0.0005268600000000, 0.0001611400000000, -0.0005253300000000 ] - [ 0.0015152500000000, -0.0015790800000000, -0.0003659000000000 ] - [ 0.0002473400000000, -0.0003503400000000, -0.0004696500000000 ] - [ -0.0006281600000000, -0.0000014700000000, -0.0001554800000000 ] - [ -0.0003553700000000, -0.0003325900000000, 0.0010299700000000 ] - [ -0.0046564800000000, -0.0000405200000000, 0.0055890700000000 ] - [ -0.0021202200000000, -0.0041229000000000, 0.0019874100000000 ] - [ -0.0006860100000000, 0.0021353700000000, -0.0025993500000000 ] - [ -0.0004978900000000, 0.0006772600000000, -0.0006384700000000 ] - [ 0.0000937200000000, 0.0011977400000000, -0.0001465700000000 ] - [ -0.0010287400000000, 0.0016837300000000, -0.0016604100000000 ] - [ 0.0030262200000000, 0.0161109200000000, 0.0072005300000000 ] - [ -0.0011278500000000, -0.0015932600000000, 0.0010577800000000 ] - [ 0.0016560800000000, 0.0016127500000000, -0.0011913000000000 ] - [ -0.0005266700000000, -0.0008642600000000, 0.0011164000000000 ] - [ -0.0002107600000000, -0.0007848700000000, -0.0071494400000000 ] - [ -0.0010581300000000, 0.0007270000000000, -0.0004837800000000 ] - [ 0.0025248500000000, -0.0043996600000000, -0.0001092100000000 ] - [ -0.0011782000000000, 0.0007880600000000, -0.0012832000000000 ] - [ 0.2123362000000000, -0.4143044000000000, 0.0754285900000000 ] - [ -0.0015378200000000, 0.0009161300000000, -0.0007434000000000 ] - [ 0.0013802500000000, -0.0011085300000000, -0.0013644900000000 ] - [ -0.0005923000000000, 0.0004544900000000, -0.0011427400000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002383200000000, -0.0000858800000000, -0.0003979200000000 ] - [ -0.0010212700000000, -0.0002893100000000, -0.0008979200000000 ] - [ 0.0000705200000000, -0.0000130600000000, -0.0003482300000000 ] - [ -0.0000704900000000, -0.0000116500000000, -0.0003190200000000 ] - [ 0.0000024400000000, 0.0001143700000000, 0.0005643100000000 ] - [ 0.0000720300000000, 0.0000067300000000, 0.0003510400000000 ] - [ -0.0022664500000000, -0.0009469700000000, 0.0006985400000000 ] - [ 0.0002472700000000, -0.0000157900000000, 0.0004548300000000 ] - [ 0.0004921000000000, 0.0000953000000000, 0.0003661900000000 ] - [ -0.0009597700000000, 0.0008188100000000, -0.0006981300000000 ] - [ 0.0005056200000000, 0.0003109500000000, -0.0001053100000000 ] - [ 0.0023566700000000, -0.0043881700000000, 0.0030330400000000 ] - [ 0.0040805000000000, -0.0069088700000000, 0.0028578300000000 ] - [ 0.0007846400000000, -0.0001835500000000, -0.0003575600000000 ] - [ -0.0003191900000000, 0.0001782200000000, 0.0003850800000000 ] - [ 0.0001933000000000, 0.0000012200000000, -0.0000076100000000 ] - [ 0.0005926000000000, 0.0003303300000000, -0.0001035000000000 ] - [ -0.0002172800000000, 0.0039773000000000, -0.0021679600000000 ] - [ 0.0001467700000000, 0.0000030000000000, 0.0002156400000000 ] - [ -0.0001481600000000, -0.0000281700000000, 0.0003104700000000 ] - [ 0.0002826900000000, -0.0008898800000000, 0.0007591100000000 ] - [ 0.0002377800000000, -0.0000896200000000, -0.0002939900000000 ] - [ -0.0003121500000000, -0.0001449800000000, -0.0028236600000000 ] - [ 0.0004999600000000, 0.0002356400000000, 0.0001935400000000 ] - [ -0.1090538800000000, 0.1980625000000000, -0.1520346600000000 ] - [ -0.0002114100000000, 0.0011017400000000, 0.0004521900000000 ] - [ -0.0004235300000000, 0.0014536600000000, 0.0004991200000000 ] - [ -0.0003235900000000, 0.0012755200000000, 0.0004139200000000 ] - [ 0.0011521400000000, -0.0021305000000000, 0.0010046000000000 ] - [ 0.0007516900000000, -0.0015792100000000, 0.0001520400000000 ] - [ -0.0015071100000000, 0.0026297100000000, 0.0015779600000000 ] - [ 0.0007533100000000, -0.0015639100000000, 0.0001467400000000 ] - [ -0.0005080900000000, 0.0010685400000000, 0.0001729800000000 ] - [ -0.0005172900000000, 0.0011297100000000, 0.0002479100000000 ] - [ -0.0004847500000000, 0.0010995400000000, 0.0002690200000000 ] - [ -0.0006076400000000, 0.0012753700000000, 0.0001970300000000 ] - [ 0.0001066600000000, 0.0009213800000000, -0.0005442200000000 ] - [ 0.0004884300000000, 0.0015656100000000, -0.0003609600000000 ] - [ -0.0013161300000000, -0.0006483200000000, -0.0006832900000000 ] - [ 0.0005332200000000, 0.0016478100000000, -0.0003439500000000 ] - [ -0.0003526200000000, -0.0013468300000000, -0.0003948900000000 ] - [ -0.0003565000000000, -0.0013346200000000, -0.0003972300000000 ] - [ 0.0005071900000000, 0.0003499700000000, -0.0008194900000000 ] - [ 0.0002534000000000, 0.0000642000000000, -0.0008156200000000 ] - [ 0.0004709000000000, -0.0015865800000000, 0.0003340800000000 ] - [ 0.0011860400000000, -0.0027612200000000, -0.0002623200000000 ] - [ 0.0003998100000000, -0.0013978900000000, 0.0004018800000000 ] - [ 0.0004002600000000, -0.0014116500000000, 0.0003855800000000 ] - [ -0.0031754800000000, -0.0056710100000000, 0.0014110400000000 ] - [ -0.0004750700000000, -0.0010551700000000, -0.0002748400000000 ] - [ -0.0006993500000000, -0.0014534500000000, -0.0001753000000000 ] - [ -0.0005647700000000, -0.0012270300000000, -0.0002201900000000 ] - [ 0.0011845900000000, 0.0023771700000000, 0.0000653400000000 ] - [ 0.0009461100000000, 0.0039925800000000, 0.0006919100000000 ] - [ 0.0006061300000000, 0.0013043400000000, -0.0002361900000000 ] - [ 0.0006226300000000, 0.0013544100000000, -0.0001161900000000 ] - [ -0.0003182300000000, 0.0001230600000000, -0.0008504400000000 ] - [ -0.0025020200000000, 0.0024428000000000, -0.0016888500000000 ] - [ -0.0002028400000000, 0.0000632500000000, -0.0010549200000000 ] - [ -0.0001083000000000, 0.0000822500000000, -0.0009794100000000 ] - [ -0.0016014300000000, -0.0020486900000000, -0.0000753700000000 ] - [ -0.0008262200000000, -0.0028893400000000, -0.0001981500000000 ] - [ -0.0007173300000000, -0.0016051900000000, 0.0001599500000000 ] - [ -0.0008146500000000, -0.0016362900000000, 0.0001265700000000 ] - [ 0.0025809800000000, 0.0045821300000000, -0.0008364700000000 ] - [ 0.0005378800000000, 0.0014347500000000, 0.0002452500000000 ] - [ 0.0008774200000000, 0.0016715000000000, 0.0001260900000000 ] - [ 0.0007096200000000, 0.0015599000000000, 0.0001865700000000 ] - [ -0.0005174600000000, -0.0006114700000000, 0.0004816700000000 ] - [ -0.0009645900000000, -0.0009928500000000, 0.0002593700000000 ] - [ 0.0001655200000000, 0.0009517200000000, 0.0002819400000000 ] - [ -0.0010298700000000, -0.0010500200000000, 0.0002567200000000 ] - [ 0.0006118700000000, -0.0014267400000000, -0.0002533000000000 ] - [ 0.0007297900000000, -0.0015567600000000, -0.0000711900000000 ] - [ 0.0008280700000000, -0.0015196600000000, -0.0002256800000000 ] - [ 0.0007576800000000, -0.0015467700000000, -0.0003666900000000 ] - [ -0.0005563000000000, 0.0014980000000000, -0.0010123400000000 ] - [ -0.0010007400000000, 0.0017901700000000, -0.0001587900000000 ] - [ -0.0000068800000000, 0.0001742800000000, -0.0010262500000000 ] - [ -0.0010057400000000, 0.0017625100000000, -0.0001435400000000 ] - [ 0.0001185700000000, 0.0004197800000000, 0.0007256400000000 ] - [ -0.0002929900000000, -0.0001872000000000, 0.0010023300000000 ] - [ 0.0003110300000000, 0.0024128600000000, 0.0022825900000000 ] - [ -0.0004437100000000, -0.0002727800000000, 0.0009262100000000 ] - [ 0.0007338100000000, 0.0008342000000000, 0.0002460000000000 ] - [ 0.0008499200000000, 0.0007882600000000, 0.0003814800000000 ] - [ 0.0004077000000000, -0.0001920300000000, 0.0005536200000000 ] - [ -0.0000802500000000, 0.0004177600000000, -0.0000738400000000 ] - [ -0.0005976700000000, -0.0005444400000000, 0.0008768800000000 ] - [ -0.0028283400000000, -0.0015167400000000, 0.0045615900000000 ] - [ -0.0001229200000000, 0.0002102500000000, 0.0010216200000000 ] - [ -0.0000859300000000, 0.0003662300000000, 0.0008922900000000 ] - [ -0.0008871600000000, 0.0010754700000000, -0.0002951500000000 ] - [ -0.0013752800000000, 0.0021144400000000, -0.0000018300000000 ] - [ -0.0007832600000000, 0.0008409400000000, -0.0003389700000000 ] - [ -0.0008388000000000, 0.0008829400000000, -0.0003021900000000 ] - [ 0.0678121700000000, -0.1172947300000000, 0.0726023000000000 ] - [ 0.0005668800000000, -0.0006754500000000, -0.0003366200000000 ] - [ 0.0008816700000000, -0.0009137800000000, -0.0004646500000000 ] - [ 0.0007357800000000, -0.0007897700000000, -0.0003280300000000 ] - [ 0.0000032200000000, 0.0001023900000000, 0.0006620600000000 ] - [ 0.0000651100000000, 0.0000238500000000, 0.0010083900000000 ] - [ -0.0014376000000000, -0.0000032400000000, 0.0023483900000000 ] - [ -0.0003590600000000, -0.0008694400000000, 0.0011704100000000 ] - [ -0.0000813300000000, 0.0006985300000000, -0.0013482200000000 ] - [ -0.0000451600000000, 0.0003614000000000, -0.0009016700000000 ] - [ 0.0001115100000000, 0.0002740600000000, -0.0006673100000000 ] - [ -0.0000074000000000, 0.0002137700000000, -0.0010642900000000 ] - [ 0.0005209400000000, 0.0050262700000000, 0.0047544700000000 ] - [ -0.0001515500000000, -0.0004856300000000, 0.0010001900000000 ] - [ 0.0000812000000000, -0.0000947600000000, 0.0009198900000000 ] - [ 0.0000003100000000, -0.0002924400000000, 0.0009874100000000 ] - [ -0.0006302800000000, 0.0008250600000000, -0.0017744400000000 ] - [ -0.0002748900000000, -0.0000006900000000, -0.0008691100000000 ] - [ 0.0016972300000000, -0.0031806100000000, -0.0011662600000000 ] - [ -0.0002857900000000, -0.0000415800000000, -0.0010573600000000 ] - [ 0.0456584400000000, -0.0813096400000000, 0.0695135000000000 ] - [ -0.0001819400000000, 0.0001035800000000, -0.0009262300000000 ] - [ 0.0003120400000000, -0.0001718200000000, -0.0010842800000000 ] - [ 0.0000237500000000, 0.0000098000000000, -0.0010323300000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0002438700000000, 0.0000885100000000, -0.0003739100000000 ] - [ 0.0010317300000000, 0.0002824000000000, 0.0001342000000000 ] - [ -0.0000731200000000, 0.0000139300000000, -0.0004189400000000 ] - [ 0.0000723300000000, 0.0000121200000000, -0.0004534500000000 ] - [ -0.0000046400000000, -0.0001180100000000, 0.0002021700000000 ] - [ -0.0000745700000000, -0.0000064200000000, 0.0004184800000000 ] - [ 0.0022593800000000, 0.0009425100000000, 0.0000493800000000 ] - [ -0.0002505600000000, 0.0000160800000000, 0.0003111100000000 ] - [ -0.0004944400000000, -0.0001009700000000, -0.0001237600000000 ] - [ 0.0009705100000000, -0.0008380500000000, 0.0009354200000000 ] - [ -0.0005006300000000, -0.0003219200000000, 0.0003215400000000 ] - [ -0.0023134700000000, 0.0043632200000000, -0.0028298900000000 ] - [ -0.0041102500000000, 0.0069522400000000, -0.0030230200000000 ] - [ -0.0007851800000000, 0.0001844800000000, 0.0001410400000000 ] - [ 0.0003184200000000, -0.0001711400000000, -0.0006114100000000 ] - [ -0.0001828800000000, -0.0000046400000000, -0.0002225200000000 ] - [ -0.0005924500000000, -0.0003314200000000, 0.0004321900000000 ] - [ 0.0001901100000000, -0.0040056200000000, 0.0026471000000000 ] - [ -0.0001518900000000, -0.0000044300000000, 0.0001077900000000 ] - [ 0.0001556300000000, 0.0000234700000000, 0.0000159800000000 ] - [ -0.0002990100000000, 0.0009150600000000, -0.0010922000000000 ] - [ -0.0002380900000000, 0.0000917600000000, -0.0000223300000000 ] - [ 0.0003005200000000, 0.0001682700000000, 0.0024550500000000 ] - [ -0.0005046000000000, -0.0002377200000000, -0.0005304300000000 ] - [ 0.1071198600000000, -0.1932957900000000, 0.1518291400000000 ] - [ -0.0005785400000000, 0.0017042100000000, 0.0003315100000000 ] - [ -0.0003602200000000, 0.0013413400000000, 0.0002860700000000 ] - [ -0.0004674200000000, 0.0015272400000000, 0.0003710600000000 ] - [ 0.0000817900000000, -0.0005395500000000, -0.0006224800000000 ] - [ 0.0004919000000000, -0.0010972200000000, 0.0002524400000000 ] - [ 0.0026930400000000, -0.0051957400000000, -0.0011271000000000 ] - [ 0.0004918900000000, -0.0011201500000000, 0.0002556000000000 ] - [ -0.0007383200000000, 0.0016124700000000, 0.0002279800000000 ] - [ -0.0007245500000000, 0.0015451400000000, 0.0001559900000000 ] - [ -0.0007667200000000, 0.0015952600000000, 0.0001307400000000 ] - [ -0.0006438500000000, 0.0014105900000000, 0.0002062900000000 ] - [ 0.0006830400000000, 0.0018847000000000, -0.0002412300000000 ] - [ 0.0003008000000000, 0.0012421200000000, -0.0004219700000000 ] - [ 0.0021045600000000, 0.0034573500000000, -0.0000972100000000 ] - [ 0.0002549200000000, 0.0011556600000000, -0.0004428400000000 ] - [ -0.0004428500000000, -0.0014679400000000, -0.0003867400000000 ] - [ -0.0004246000000000, -0.0014546700000000, -0.0003922600000000 ] - [ -0.0012910600000000, -0.0031420200000000, 0.0000297300000000 ] - [ -0.0010464700000000, -0.0028755600000000, 0.0000364800000000 ] - [ 0.0003086600000000, -0.0012026400000000, 0.0004541800000000 ] - [ -0.0004066500000000, 0.0000055200000000, 0.0010639300000000 ] - [ 0.0003827600000000, -0.0013934500000000, 0.0003850300000000 ] - [ 0.0003905400000000, -0.0013972900000000, 0.0003973700000000 ] - [ 0.0019408700000000, 0.0030109900000000, -0.0018233300000000 ] - [ -0.0007659700000000, -0.0016184600000000, -0.0001300100000000 ] - [ -0.0005457500000000, -0.0012269700000000, -0.0002307000000000 ] - [ -0.0006839500000000, -0.0014553500000000, -0.0001821800000000 ] - [ 0.0000630000000000, 0.0003120600000000, -0.0004662400000000 ] - [ 0.0003125500000000, -0.0012979000000000, -0.0010915300000000 ] - [ 0.0006377100000000, 0.0013720900000000, -0.0001683600000000 ] - [ 0.0006217600000000, 0.0013286400000000, -0.0002879800000000 ] - [ 0.0000246300000000, 0.0000223200000000, -0.0011155500000000 ] - [ 0.0022937600000000, -0.0023647200000000, -0.0002708900000000 ] - [ -0.0000850700000000, 0.0000812500000000, -0.0009125300000000 ] - [ -0.0001899500000000, 0.0000705900000000, -0.0009951300000000 ] - [ -0.0000222300000000, -0.0012437800000000, 0.0004286900000000 ] - [ -0.0007941100000000, -0.0004198900000000, 0.0005452400000000 ] - [ -0.0008961900000000, -0.0016863500000000, 0.0001978300000000 ] - [ -0.0008124100000000, -0.0016592400000000, 0.0002296800000000 ] - [ -0.0009727000000000, -0.0013022500000000, 0.0011934800000000 ] - [ 0.0010900000000000, 0.0018688900000000, 0.0001082600000000 ] - [ 0.0007431500000000, 0.0016157100000000, 0.0002306700000000 ] - [ 0.0009077200000000, 0.0017363000000000, 0.0001708000000000 ] - [ -0.0011606300000000, -0.0011744200000000, 0.0001079500000000 ] - [ -0.0007074500000000, -0.0007823000000000, 0.0003381300000000 ] - [ -0.0018310100000000, -0.0027235500000000, 0.0003310000000000 ] - [ -0.0006398400000000, -0.0007224300000000, 0.0003400300000000 ] - [ 0.0010082400000000, -0.0018685100000000, -0.0001039900000000 ] - [ 0.0008902800000000, -0.0017362700000000, -0.0002905000000000 ] - [ 0.0007974200000000, -0.0017842900000000, -0.0001250900000000 ] - [ 0.0008543400000000, -0.0017426100000000, 0.0000162200000000 ] - [ -0.0010670500000000, 0.0017978700000000, 0.0006635100000000 ] - [ -0.0006171500000000, 0.0014988300000000, -0.0001999000000000 ] - [ -0.0015958900000000, 0.0030812000000000, 0.0006570700000000 ] - [ -0.0006160100000000, 0.0015344500000000, -0.0002108700000000 ] - [ -0.0004112700000000, -0.0005750700000000, 0.0012391100000000 ] - [ -0.0000009400000000, 0.0000410900000000, 0.0009673100000000 ] - [ -0.0006146500000000, -0.0025607300000000, -0.0002979100000000 ] - [ 0.0001547200000000, 0.0001278700000000, 0.0010460100000000 ] - [ 0.0009431900000000, 0.0009513000000000, 0.0003501000000000 ] - [ 0.0008213800000000, 0.0009925500000000, 0.0002100700000000 ] - [ 0.0012656800000000, 0.0019808300000000, 0.0000441500000000 ] - [ 0.0017550500000000, 0.0013584200000000, 0.0006854700000000 ] - [ 0.0004165300000000, 0.0009565700000000, 0.0010649200000000 ] - [ 0.0026739000000000, 0.0019417500000000, -0.0026792400000000 ] - [ -0.0000521300000000, 0.0002052000000000, 0.0009210900000000 ] - [ -0.0000978000000000, 0.0000440400000000, 0.0010432500000000 ] - [ -0.0007838800000000, 0.0006967200000000, -0.0003025700000000 ] - [ -0.0002788600000000, -0.0003630000000000, -0.0006027900000000 ] - [ -0.0008850800000000, 0.0009378000000000, -0.0002584700000000 ] - [ -0.0008353200000000, 0.0008927300000000, -0.0002965000000000 ] - [ -0.0644702600000000, 0.1125589800000000, -0.0704873500000000 ] - [ 0.0011121100000000, -0.0011084500000000, -0.0002593800000000 ] - [ 0.0007863600000000, -0.0008560600000000, -0.0001360600000000 ] - [ 0.0009337800000000, -0.0009897400000000, -0.0002679900000000 ] - [ 0.0002986600000000, 0.0000461100000000, 0.0013101800000000 ] - [ 0.0002213800000000, 0.0001190000000000, 0.0009532200000000 ] - [ 0.0017236600000000, 0.0001482100000000, -0.0003740000000000 ] - [ 0.0006555500000000, 0.0010213600000000, 0.0008002200000000 ] - [ 0.0002597700000000, -0.0002917700000000, -0.0006013400000000 ] - [ 0.0002248100000000, 0.0000513100000000, -0.0010435600000000 ] - [ 0.0000724000000000, 0.0001304200000000, -0.0012666300000000 ] - [ 0.0001820100000000, 0.0001982400000000, -0.0008728400000000 ] - [ -0.0003484100000000, -0.0054859200000000, -0.0028646600000000 ] - [ 0.0003269500000000, 0.0000720900000000, 0.0009324400000000 ] - [ 0.0000937100000000, -0.0003127800000000, 0.0010202200000000 ] - [ 0.0001779200000000, -0.0001170700000000, 0.0009536100000000 ] - [ 0.0004753100000000, -0.0012686200000000, -0.0001498100000000 ] - [ 0.0000991300000000, -0.0004105200000000, -0.0010767500000000 ] - [ -0.0018265600000000, 0.0026923600000000, -0.0007866500000000 ] - [ 0.0001090500000000, -0.0003756800000000, -0.0008772100000000 ] - [ -0.0459700200000000, 0.0821952100000000, -0.0732775800000000 ] - [ 0.0004756300000000, -0.0002482800000000, -0.0010433900000000 ] - [ -0.0000250300000000, 0.0000248600000000, -0.0008866400000000 ] - [ 0.0002680100000000, -0.0001565100000000, -0.0009371100000000 ]- atom: 29 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004129300000000, -0.0001008200000000, -0.0006240500000000 ] - [ -0.0004489100000000, 0.0002433000000000, -0.0002663500000000 ] - [ 0.0005040600000000, -0.0001777000000000, -0.0001234300000000 ] - [ -0.0001736800000000, 0.0007406100000000, -0.0006723700000000 ] - [ -0.0024238100000000, -0.0005924900000000, -0.0002666200000000 ] - [ 0.0005107700000000, -0.0000965800000000, 0.0003409000000000 ] - [ -0.0003254100000000, -0.0000413400000000, 0.0004031300000000 ] - [ 0.0002567500000000, -0.0000088700000000, 0.0004061800000000 ] - [ 0.0021522200000000, 0.0007486300000000, 0.0007278800000000 ] - [ 0.0133520600000000, -0.0141302300000000, -0.0032511400000000 ] - [ 0.0006752000000000, 0.0001675300000000, -0.0002997500000000 ] - [ -0.0005420800000000, -0.0003360600000000, -0.0002350600000000 ] - [ 0.0028035000000000, -0.0056634600000000, -0.0107550100000000 ] - [ 0.0017781400000000, 0.0004293200000000, 0.0003340500000000 ] - [ -0.0020054600000000, 0.0009770900000000, 0.0015921100000000 ] - [ 0.0013166700000000, 0.0000311900000000, -0.0006342500000000 ] - [ 0.0013176900000000, 0.0007504100000000, -0.0006207100000000 ] - [ -0.0002369100000000, -0.0020674700000000, 0.0028475300000000 ] - [ 0.0004429300000000, 0.0002197500000000, 0.0003117300000000 ] - [ 0.0011443100000000, -0.0017656000000000, -0.0016704500000000 ] - [ 0.0213278800000000, -0.0268039400000000, 0.0122313800000000 ] - [ 0.0017573300000000, 0.0004014200000000, 0.0003284400000000 ] - [ -0.0007600500000000, 0.0001188200000000, -0.0010431900000000 ] - [ 0.0006386900000000, 0.0000683400000000, -0.0002334900000000 ] - [ -0.0014217300000000, 0.0036408200000000, 0.0009340300000000 ] - [ 0.0000394200000000, 0.0006947700000000, 0.0005297900000000 ] - [ -0.0013304000000000, 0.0034913300000000, -0.0016983200000000 ] - [ 0.0000199500000000, 0.0006807400000000, 0.0005289900000000 ] - [ -0.3753219800000000, 0.5276737900000000, 0.1145952800000000 ] - [ 0.0011821400000000, -0.0023514600000000, -0.0000398400000000 ] - [ 0.0002562800000000, -0.0006687800000000, 0.0002249200000000 ] - [ 0.0008747800000000, -0.0018167600000000, 0.0000989000000000 ] - [ 0.0012804400000000, -0.0042349600000000, 0.0012122600000000 ] - [ -0.0003942700000000, 0.0007968900000000, 0.0003536700000000 ] - [ -0.0006379900000000, 0.0013498000000000, 0.0001771900000000 ] - [ -0.0005744900000000, 0.0012666800000000, 0.0002090200000000 ] - [ -0.0049609100000000, -0.0065735800000000, -0.0029559600000000 ] - [ 0.0007937200000000, 0.0021065600000000, -0.0002473500000000 ] - [ -0.0001504400000000, 0.0003498000000000, -0.0004711600000000 ] - [ 0.0006172500000000, 0.0017928200000000, -0.0003365900000000 ] - [ 0.0020606700000000, 0.0029694800000000, -0.0007168200000000 ] - [ 0.0010717700000000, 0.0013439100000000, -0.0009617200000000 ] - [ -0.0001300800000000, -0.0008901800000000, -0.0003952900000000 ] - [ -0.0002431100000000, -0.0011542100000000, -0.0003812400000000 ] - [ 0.0006516200000000, -0.0020241200000000, 0.0002834800000000 ] - [ 0.0005568100000000, -0.0016977500000000, 0.0002899800000000 ] - [ 0.0005294200000000, -0.0018628100000000, 0.0002566900000000 ] - [ 0.0006969300000000, -0.0020704500000000, 0.0003791300000000 ] - [ -0.0038331500000000, -0.0072474500000000, 0.0014223600000000 ] - [ -0.0002279100000000, -0.0005907100000000, -0.0003742500000000 ] - [ -0.0012057300000000, -0.0025143000000000, 0.0001120400000000 ] - [ -0.0004649000000000, -0.0010214500000000, -0.0002773500000000 ] - [ 0.0020290500000000, 0.0046155500000000, 0.0005993000000000 ] - [ 0.0020253200000000, 0.0037160000000000, 0.0005274700000000 ] - [ 0.0008257600000000, 0.0017863200000000, -0.0001152100000000 ] - [ 0.0008125600000000, 0.0017614200000000, -0.0001004800000000 ] - [ -0.0006717100000000, 0.0006058200000000, -0.0006161400000000 ] - [ -0.0001727300000000, 0.0004875300000000, -0.0013562200000000 ] - [ -0.0001540100000000, 0.0003267600000000, -0.0010690800000000 ] - [ -0.0007117300000000, 0.0010020300000000, -0.0003892300000000 ] - [ -0.0031346200000000, -0.0031904200000000, 0.0008628800000000 ] - [ -0.0018924900000000, -0.0031332200000000, -0.0003750600000000 ] - [ -0.0007601700000000, -0.0018823600000000, -0.0001445800000000 ] - [ -0.0011086600000000, -0.0019142800000000, 0.0002506800000000 ] - [ 0.0038582200000000, 0.0063235000000000, 0.0005501600000000 ] - [ 0.0001595700000000, 0.0011101000000000, 0.0003018200000000 ] - [ 0.0015327000000000, 0.0022797800000000, -0.0001441400000000 ] - [ 0.0004231800000000, 0.0014108300000000, 0.0002345700000000 ] - [ 0.0022291100000000, 0.0053793100000000, 0.0021297100000000 ] - [ -0.0014807400000000, -0.0014608800000000, 0.0000734500000000 ] - [ -0.0003021400000000, -0.0001309000000000, 0.0004539400000000 ] - [ -0.0011388500000000, -0.0011534500000000, 0.0002882100000000 ] - [ 0.0000120000000000, 0.0016377200000000, -0.0011192300000000 ] - [ 0.0001351000000000, -0.0009204800000000, -0.0003189100000000 ] - [ 0.0008255600000000, -0.0016380400000000, -0.0001043100000000 ] - [ 0.0007699600000000, -0.0015803100000000, -0.0001498200000000 ] - [ 0.2040762900000000, -0.3104053100000000, -0.0698445000000000 ] - [ -0.0016351800000000, 0.0022697200000000, -0.0000648000000000 ] - [ -0.0004468200000000, 0.0012592700000000, -0.0001459400000000 ] - [ -0.0011425900000000, 0.0019454200000000, -0.0000777200000000 ] - [ 0.0029838400000000, 0.0093885700000000, -0.0042802600000000 ] - [ -0.0009542600000000, -0.0007087200000000, 0.0009788800000000 ] - [ 0.0007293200000000, 0.0006146500000000, 0.0018984000000000 ] - [ -0.0005827900000000, -0.0003818400000000, 0.0009585900000000 ] - [ -0.0001921900000000, -0.0018427400000000, 0.0004436000000000 ] - [ -0.0012595000000000, -0.0003406900000000, 0.0010405900000000 ] - [ 0.0005995000000000, 0.0004657300000000, 0.0004723000000000 ] - [ 0.0007651400000000, 0.0007930200000000, 0.0002717100000000 ] - [ -0.0012776500000000, -0.0020825500000000, 0.0006222000000000 ] - [ -0.0019355700000000, -0.0000588100000000, -0.0011281300000000 ] - [ -0.0003368800000000, -0.0001364400000000, 0.0009525400000000 ] - [ -0.0005928700000000, 0.0000550100000000, 0.0016362600000000 ] - [ -0.0016583400000000, 0.0020201700000000, 0.0000968000000000 ] - [ -0.0010224300000000, 0.0010451700000000, -0.0002969400000000 ] - [ -0.0007934800000000, 0.0011599700000000, -0.0005324600000000 ] - [ -0.0013008300000000, 0.0013937500000000, -0.0001203800000000 ] - [ 0.0027421800000000, -0.0029104300000000, 0.0004942700000000 ] - [ 0.0002568600000000, -0.0004391200000000, -0.0004332800000000 ] - [ 0.0021519400000000, -0.0026545300000000, 0.0007918300000000 ] - [ 0.0003056400000000, -0.0004561400000000, -0.0003748400000000 ] - [ -0.0049110700000000, -0.0008147400000000, -0.0037425500000000 ] - [ -0.0013014600000000, -0.0017929800000000, 0.0012002700000000 ] - [ 0.0000809200000000, -0.0003790200000000, 0.0020625000000000 ] - [ -0.0001710200000000, -0.0001317300000000, 0.0008553900000000 ] - [ -0.0030616900000000, 0.0028869500000000, -0.0010589100000000 ] - [ -0.0005549800000000, 0.0006214100000000, -0.0012191400000000 ] - [ 0.0002145200000000, 0.0002298600000000, -0.0008516700000000 ] - [ -0.0001208100000000, 0.0002896700000000, -0.0008597300000000 ] - [ 0.0015695400000000, 0.0051679500000000, -0.0015479500000000 ] - [ -0.0005853800000000, -0.0009357500000000, 0.0011212500000000 ] - [ 0.0005124400000000, 0.0010149800000000, 0.0014221600000000 ] - [ -0.0001657600000000, -0.0005324900000000, 0.0010291200000000 ] - [ 0.1427827400000000, -0.1842413200000000, -0.0398140500000000 ] - [ -0.0009188400000000, 0.0005044000000000, -0.0010256000000000 ] - [ 0.0005092200000000, -0.0008639200000000, -0.0007653500000000 ] - [ -0.0004540700000000, 0.0001315500000000, -0.0008452200000000 ] - [ 0.0013839700000000, -0.0017526900000000, -0.0014133300000000 ] - [ -0.0005551000000000, 0.0003884100000000, -0.0007102600000000 ] - [ -0.0005707900000000, -0.0000677100000000, 0.0022247000000000 ] - [ -0.0004809000000000, 0.0002953800000000, -0.0012694300000000 ]- atom: 29 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004152700000000, 0.0001040400000000, -0.0001521400000000 ] - [ 0.0004423100000000, -0.0002406800000000, -0.0005017300000000 ] - [ -0.0005038900000000, 0.0001786900000000, -0.0006496300000000 ] - [ 0.0001668600000000, -0.0007391700000000, -0.0001069600000000 ] - [ 0.0024193900000000, 0.0005699400000000, 0.0010237900000000 ] - [ -0.0005103600000000, 0.0000969900000000, 0.0004290500000000 ] - [ 0.0003225800000000, 0.0000412300000000, 0.0003688900000000 ] - [ -0.0002555100000000, 0.0000100600000000, 0.0003681000000000 ] - [ -0.0021351300000000, -0.0007612600000000, -0.0004990700000000 ] - [ -0.0134205100000000, 0.0140450300000000, 0.0034523000000000 ] - [ -0.0006606200000000, -0.0001778500000000, 0.0005222900000000 ] - [ 0.0005348000000000, 0.0003436900000000, 0.0004576500000000 ] - [ -0.0027486900000000, 0.0056765700000000, 0.0105401100000000 ] - [ -0.0017585400000000, -0.0004342700000000, -0.0005479100000000 ] - [ 0.0020191000000000, -0.0009823300000000, -0.0018155500000000 ] - [ -0.0013013100000000, -0.0000350200000000, 0.0004039800000000 ] - [ -0.0013116600000000, -0.0007557100000000, 0.0009575100000000 ] - [ 0.0002060900000000, 0.0020436900000000, -0.0024978900000000 ] - [ -0.0004349900000000, -0.0002229100000000, 0.0000210000000000 ] - [ -0.0011618400000000, 0.0017737400000000, 0.0019990800000000 ] - [ -0.0212040700000000, 0.0271806100000000, -0.0127787600000000 ] - [ -0.0017440300000000, -0.0004001700000000, -0.0006594600000000 ] - [ 0.0007588000000000, -0.0001191000000000, 0.0007106300000000 ] - [ -0.0006385100000000, -0.0000690100000000, -0.0000961100000000 ] - [ 0.0006551500000000, -0.0008794100000000, -0.0001411400000000 ] - [ -0.0008075200000000, 0.0020726800000000, 0.0002624400000000 ] - [ 0.0005525300000000, -0.0007149700000000, 0.0024927400000000 ] - [ -0.0007929800000000, 0.0020925400000000, 0.0002630500000000 ] - [ 0.3778286900000000, -0.5279257300000000, -0.1137427900000000 ] - [ 0.0000727700000000, -0.0003503300000000, 0.0004383100000000 ] - [ 0.0009961800000000, -0.0020272800000000, 0.0001758800000000 ] - [ 0.0003777800000000, -0.0008838700000000, 0.0003000100000000 ] - [ -0.0025699300000000, 0.0069114100000000, -0.0008130300000000 ] - [ -0.0008592000000000, 0.0018920800000000, 0.0000441100000000 ] - [ -0.0006146400000000, 0.0013491700000000, 0.0002206700000000 ] - [ -0.0006927600000000, 0.0014548800000000, 0.0001851300000000 ] - [ 0.0057443000000000, 0.0093686100000000, 0.0021668400000000 ] - [ -0.0000182400000000, 0.0006783000000000, -0.0005418700000000 ] - [ 0.0009309200000000, 0.0024423800000000, -0.0003161900000000 ] - [ 0.0001641700000000, 0.0010007000000000, -0.0004524300000000 ] - [ -0.0028385600000000, -0.0057562700000000, -0.0000819900000000 ] - [ -0.0018335500000000, -0.0040998600000000, 0.0001647600000000 ] - [ -0.0006417600000000, -0.0018843400000000, -0.0003957300000000 ] - [ -0.0005294900000000, -0.0016203700000000, -0.0004077900000000 ] - [ 0.0001158500000000, -0.0007454500000000, 0.0005084500000000 ] - [ 0.0002164000000000, -0.0010799400000000, 0.0004995100000000 ] - [ 0.0002426500000000, -0.0009113800000000, 0.0005362500000000 ] - [ 0.0000822000000000, -0.0007200100000000, 0.0004103700000000 ] - [ 0.0025684700000000, 0.0045270800000000, -0.0018158600000000 ] - [ -0.0010108100000000, -0.0020788100000000, -0.0000323900000000 ] - [ -0.0000530100000000, -0.0001962500000000, -0.0005081000000000 ] - [ -0.0007935000000000, -0.0016827400000000, -0.0001195800000000 ] - [ -0.0007685600000000, -0.0019032800000000, -0.0009964900000000 ] - [ -0.0007598500000000, -0.0010051000000000, -0.0009203900000000 ] - [ 0.0004343600000000, 0.0009248300000000, -0.0002802400000000 ] - [ 0.0004285600000000, 0.0009170000000000, -0.0003039400000000 ] - [ 0.0003779900000000, -0.0004598200000000, -0.0013523000000000 ] - [ -0.0001128000000000, -0.0003403700000000, -0.0006118200000000 ] - [ -0.0001433300000000, -0.0001819400000000, -0.0008968000000000 ] - [ 0.0004205900000000, -0.0008528500000000, -0.0015653000000000 ] - [ 0.0015112900000000, -0.0001036900000000, -0.0005185200000000 ] - [ 0.0002595000000000, -0.0001806400000000, 0.0007250500000000 ] - [ -0.0008658500000000, -0.0014219800000000, 0.0005026200000000 ] - [ -0.0005148900000000, -0.0013808200000000, 0.0001079000000000 ] - [ -0.0022292600000000, -0.0030146800000000, -0.0001897200000000 ] - [ 0.0014653700000000, 0.0021981600000000, 0.0000521200000000 ] - [ 0.0000947700000000, 0.0010166400000000, 0.0004996900000000 ] - [ 0.0011979100000000, 0.0018940600000000, 0.0001214700000000 ] - [ -0.0038813100000000, -0.0071638300000000, -0.0015323000000000 ] - [ -0.0001950900000000, -0.0003143400000000, 0.0005268800000000 ] - [ -0.0013692400000000, -0.0016466200000000, 0.0001477400000000 ] - [ -0.0005376100000000, -0.0006262600000000, 0.0003093600000000 ] - [ 0.0016094700000000, -0.0049330600000000, 0.0007616100000000 ] - [ 0.0014669400000000, -0.0023645800000000, -0.0000501600000000 ] - [ 0.0007989200000000, -0.0016662300000000, -0.0002528500000000 ] - [ 0.0008550400000000, -0.0017210900000000, -0.0002046100000000 ] - [ -0.2073294000000000, 0.3051640200000000, 0.0675637400000000 ] - [ 0.0000076900000000, 0.0010327600000000, -0.0002911000000000 ] - [ -0.0011749500000000, 0.0020401000000000, -0.0002103100000000 ] - [ -0.0004877400000000, 0.0013641800000000, -0.0002776300000000 ] - [ -0.0032800900000000, -0.0095428400000000, 0.0062163000000000 ] - [ 0.0006555100000000, 0.0005589500000000, 0.0009917400000000 ] - [ -0.0010257900000000, -0.0007649300000000, 0.0000707800000000 ] - [ 0.0002880000000000, 0.0002330200000000, 0.0010083500000000 ] - [ 0.0018634600000000, 0.0036317400000000, 0.0001569200000000 ] - [ 0.0029193900000000, 0.0021171900000000, -0.0004368300000000 ] - [ 0.0010725600000000, 0.0013179900000000, 0.0001243800000000 ] - [ 0.0009086600000000, 0.0009891300000000, 0.0003285300000000 ] - [ 0.0010981000000000, 0.0025053700000000, 0.0013244100000000 ] - [ 0.0017534300000000, 0.0004847700000000, 0.0030430000000000 ] - [ 0.0001566400000000, 0.0005499500000000, 0.0009877800000000 ] - [ 0.0004265300000000, 0.0003714000000000, 0.0003018000000000 ] - [ -0.0000210500000000, -0.0002368600000000, -0.0006945800000000 ] - [ -0.0006499700000000, 0.0007378300000000, -0.0003026700000000 ] - [ -0.0008836600000000, 0.0006254700000000, -0.0000652000000000 ] - [ -0.0003744000000000, 0.0003846600000000, -0.0004781900000000 ] - [ -0.0010597000000000, 0.0011306500000000, -0.0010927200000000 ] - [ 0.0014158900000000, -0.0013396500000000, -0.0001676300000000 ] - [ -0.0004743100000000, 0.0008794600000000, -0.0014011500000000 ] - [ 0.0013634600000000, -0.0013237900000000, -0.0002225100000000 ] - [ 0.0051859400000000, 0.0009663700000000, 0.0057346500000000 ] - [ 0.0015823800000000, 0.0019265400000000, 0.0007656200000000 ] - [ 0.0002040600000000, 0.0005154600000000, -0.0000930000000000 ] - [ 0.0004574800000000, 0.0002736200000000, 0.0011099700000000 ] - [ 0.0032035600000000, -0.0024750800000000, -0.0008726800000000 ] - [ 0.0007254500000000, -0.0001948000000000, -0.0007229700000000 ] - [ -0.0000388500000000, 0.0001921500000000, -0.0010885300000000 ] - [ 0.0002968800000000, 0.0001176100000000, -0.0010801400000000 ] - [ -0.0013724000000000, -0.0055803800000000, 0.0034883500000000 ] - [ 0.0007488100000000, 0.0005055700000000, 0.0008121800000000 ] - [ -0.0003291600000000, -0.0014238500000000, 0.0005180600000000 ] - [ 0.0003351800000000, 0.0001113900000000, 0.0009088700000000 ] - [ -0.1426039500000000, 0.1895853100000000, 0.0395991500000000 ] - [ 0.0007396500000000, -0.0009174700000000, -0.0009177700000000 ] - [ -0.0006819500000000, 0.0004473300000000, -0.0011748000000000 ] - [ 0.0002782800000000, -0.0005533900000000, -0.0010910400000000 ] - [ -0.0010872300000000, 0.0016082900000000, -0.0005525300000000 ] - [ 0.0008390800000000, -0.0005218800000000, -0.0012601500000000 ] - [ 0.0008825500000000, -0.0000879800000000, -0.0041918000000000 ] - [ 0.0007659800000000, -0.0004345100000000, -0.0006964200000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0008205100000000, 0.0001696200000000, 0.0000622800000000 ] - [ 0.0010914800000000, -0.0002170500000000, -0.0001127100000000 ] - [ -0.0010245800000000, 0.0002891900000000, -0.0008665000000000 ] - [ 0.0006766100000000, -0.0011471300000000, -0.0005462800000000 ] - [ 0.0053878100000000, 0.0045698500000000, 0.0040930600000000 ] - [ -0.0010336000000000, 0.0001478700000000, 0.0004977500000000 ] - [ 0.0005365400000000, 0.0001025300000000, 0.0002629400000000 ] - [ -0.0004695300000000, 0.0000158000000000, 0.0003417000000000 ] - [ -0.0038486500000000, -0.0008971900000000, -0.0010445900000000 ] - [ -0.0236817800000000, 0.0264353000000000, 0.0059749300000000 ] - [ -0.0013230900000000, -0.0003084000000000, 0.0008842000000000 ] - [ 0.0011996000000000, 0.0006430500000000, 0.0009567000000000 ] - [ -0.0043702800000000, 0.0113187000000000, 0.0212878300000000 ] - [ -0.0032216600000000, -0.0007551900000000, -0.0010966800000000 ] - [ 0.0039471800000000, -0.0016833100000000, -0.0033775000000000 ] - [ -0.0024962100000000, 0.0000079300000000, 0.0009703800000000 ] - [ -0.0024233800000000, -0.0011905300000000, 0.0014054600000000 ] - [ 0.0006790000000000, 0.0038953000000000, -0.0055459300000000 ] - [ -0.0009602000000000, -0.0003154500000000, -0.0000417200000000 ] - [ -0.0020370100000000, 0.0032635500000000, 0.0039882500000000 ] - [ -0.0293196300000000, 0.0564339400000000, -0.0262764600000000 ] - [ -0.0033133800000000, -0.0005785700000000, -0.0009479800000000 ] - [ 0.0012274800000000, -0.0003373000000000, 0.0016349000000000 ] - [ -0.0011571800000000, -0.0001024100000000, 0.0000192800000000 ] - [ 0.0022647300000000, -0.0040664300000000, -0.0004007500000000 ] - [ -0.0011577200000000, 0.0026366700000000, 0.0001503400000000 ] - [ 0.0020526400000000, -0.0037830400000000, 0.0043252700000000 ] - [ -0.0010869200000000, 0.0026121600000000, 0.0001743300000000 ] - [ 0.5241999800000000, -1.1459092700000000, -0.2291791400000000 ] - [ -0.0003700200000000, 0.0004398600000000, 0.0006289700000000 ] - [ 0.0013143700000000, -0.0026046500000000, 0.0001645900000000 ] - [ 0.0001634500000000, -0.0004766700000000, 0.0003882700000000 ] - [ -0.0061979500000000, 0.0092266100000000, -0.0017416900000000 ] - [ -0.0011871100000000, 0.0031615100000000, -0.0002134800000000 ] - [ -0.0006330800000000, 0.0014097500000000, 0.0002254000000000 ] - [ -0.0007388400000000, 0.0015249400000000, 0.0001863600000000 ] - [ 0.0093783200000000, 0.0151561500000000, 0.0039646000000000 ] - [ -0.0004239800000000, -0.0000150600000000, -0.0006850000000000 ] - [ 0.0015633600000000, 0.0036704400000000, -0.0002784400000000 ] - [ -0.0000526900000000, 0.0006267700000000, -0.0005069800000000 ] - [ -0.0062993500000000, -0.0148886000000000, 0.0022557000000000 ] - [ -0.0030781000000000, -0.0066566000000000, 0.0006425500000000 ] - [ -0.0009026900000000, -0.0023905900000000, -0.0003871600000000 ] - [ -0.0006127300000000, -0.0017637900000000, -0.0004300600000000 ] - [ -0.0002816500000000, 0.0001697500000000, 0.0006693600000000 ] - [ 0.0000213200000000, -0.0007736200000000, 0.0006047300000000 ] - [ 0.0000399700000000, -0.0004280200000000, 0.0006463700000000 ] - [ -0.0004710500000000, 0.0004328100000000, 0.0004579500000000 ] - [ 0.0052737900000000, 0.0095187700000000, -0.0028265500000000 ] - [ -0.0013729700000000, -0.0027418300000000, 0.0001243300000000 ] - [ 0.0005279100000000, 0.0009357100000000, -0.0008064200000000 ] - [ -0.0009717400000000, -0.0020350300000000, -0.0000361400000000 ] - [ -0.0017411700000000, -0.0053505400000000, -0.0022618600000000 ] - [ -0.0026299600000000, -0.0053686200000000, -0.0017335800000000 ] - [ 0.0002049900000000, 0.0004369700000000, -0.0003445200000000 ] - [ 0.0002005800000000, 0.0004293300000000, -0.0004246500000000 ] - [ 0.0009629800000000, -0.0012277100000000, -0.0016656100000000 ] - [ -0.0001544000000000, -0.0007472300000000, -0.0002302900000000 ] - [ 0.0000166900000000, -0.0005040700000000, -0.0008360300000000 ] - [ 0.0011460600000000, -0.0019118100000000, -0.0027728400000000 ] - [ 0.0038494000000000, 0.0021067700000000, -0.0014460600000000 ] - [ 0.0012081600000000, 0.0024125600000000, 0.0012095400000000 ] - [ -0.0008504800000000, -0.0011191900000000, 0.0008725800000000 ] - [ -0.0002560400000000, -0.0010532700000000, 0.0000709000000000 ] - [ -0.0045584400000000, -0.0071228400000000, -0.0001180000000000 ] - [ 0.0020237500000000, 0.0026286400000000, -0.0000376100000000 ] - [ -0.0005656300000000, 0.0003454500000000, 0.0007775000000000 ] - [ 0.0015611200000000, 0.0021253000000000, 0.0000473000000000 ] - [ -0.0068206000000000, -0.0121303400000000, -0.0028629500000000 ] - [ 0.0004200200000000, 0.0001937100000000, 0.0007223000000000 ] - [ -0.0019442100000000, -0.0024953800000000, -0.0000098100000000 ] - [ -0.0002398500000000, -0.0003639200000000, 0.0003334100000000 ] - [ 0.0032774200000000, -0.0077629900000000, 0.0015983400000000 ] - [ 0.0032288600000000, -0.0037043300000000, 0.0005902900000000 ] - [ 0.0007975600000000, -0.0016884800000000, -0.0003129600000000 ] - [ 0.0008405800000000, -0.0017526100000000, -0.0002483900000000 ] - [ -0.2924283500000000, 0.6539447800000000, 0.1323565700000000 ] - [ 0.0007203600000000, 0.0005080400000000, -0.0003759800000000 ] - [ -0.0014904300000000, 0.0023797200000000, -0.0002854300000000 ] - [ -0.0001676500000000, 0.0010819900000000, -0.0003645300000000 ] - [ -0.0057053500000000, -0.0168565300000000, 0.0084264300000000 ] - [ 0.0014004700000000, 0.0011158800000000, 0.0009674000000000 ] - [ -0.0019703300000000, -0.0016046200000000, -0.0011121400000000 ] - [ 0.0006603000000000, 0.0005072600000000, 0.0010468400000000 ] - [ 0.0025730700000000, 0.0079477300000000, -0.0010777100000000 ] - [ 0.0050267500000000, 0.0035231900000000, -0.0011678900000000 ] - [ 0.0012878600000000, 0.0017039600000000, -0.0000029600000000 ] - [ 0.0009008700000000, 0.0010279300000000, 0.0003544000000000 ] - [ 0.0020958100000000, 0.0048303700000000, 0.0019971900000000 ] - [ 0.0048479500000000, 0.0014823300000000, 0.0062462800000000 ] - [ 0.0004463300000000, 0.0009114900000000, 0.0009836700000000 ] - [ 0.0009193200000000, 0.0005901600000000, -0.0004077100000000 ] - [ 0.0009632000000000, -0.0015068600000000, -0.0011673600000000 ] - [ -0.0005108400000000, 0.0005255100000000, -0.0003059400000000 ] - [ -0.0008699500000000, 0.0002993500000000, 0.0001433000000000 ] - [ 0.0001884200000000, -0.0004656500000000, -0.0006836800000000 ] - [ -0.0023367300000000, 0.0039930900000000, -0.0024076900000000 ] - [ 0.0019034600000000, -0.0017128800000000, -0.0000478200000000 ] - [ -0.0016913500000000, 0.0032051500000000, -0.0022701800000000 ] - [ 0.0017967300000000, -0.0016352000000000, -0.0001804500000000 ] - [ 0.0127628500000000, 0.0037107300000000, 0.0134960400000000 ] - [ 0.0028645600000000, 0.0037520600000000, 0.0005164400000000 ] - [ 0.0003710900000000, 0.0009390600000000, -0.0009585900000000 ] - [ 0.0006789500000000, 0.0004166400000000, 0.0012334500000000 ] - [ 0.0046000600000000, -0.0094349600000000, -0.0003668600000000 ] - [ 0.0014975200000000, -0.0013443100000000, -0.0003764800000000 ] - [ -0.0000916800000000, 0.0001344300000000, -0.0012205800000000 ] - [ 0.0004799800000000, 0.0000201900000000, -0.0012064200000000 ] - [ -0.0030552700000000, -0.0102664200000000, 0.0057382500000000 ] - [ 0.0013585000000000, 0.0011115900000000, 0.0007223600000000 ] - [ -0.0007842200000000, -0.0025665500000000, -0.0000130100000000 ] - [ 0.0006204000000000, 0.0004587700000000, 0.0008277500000000 ] - [ -0.1957347100000000, 0.4268175600000000, 0.0828321700000000 ] - [ 0.0014404800000000, -0.0015000600000000, -0.0008256700000000 ] - [ -0.0011753300000000, 0.0010590200000000, -0.0013853600000000 ] - [ 0.0005823800000000, -0.0008269200000000, -0.0012241400000000 ] - [ -0.0027471900000000, 0.0038691800000000, -0.0001754100000000 ] - [ 0.0014456400000000, -0.0009380800000000, -0.0014553800000000 ] - [ 0.0008670600000000, 0.0004427300000000, -0.0078296700000000 ] - [ 0.0012753100000000, -0.0007750300000000, -0.0005510300000000 ]- atom: 29 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0008094900000000, -0.0001664700000000, -0.0008264200000000 ] - [ -0.0010823300000000, 0.0002114500000000, -0.0006524900000000 ] - [ 0.0010110800000000, -0.0002865800000000, 0.0000964200000000 ] - [ -0.0006705400000000, 0.0011271200000000, -0.0002172100000000 ] - [ -0.0053952300000000, -0.0045744900000000, -0.0033755700000000 ] - [ 0.0010144200000000, -0.0001460000000000, 0.0002694600000000 ] - [ -0.0005400800000000, -0.0001023200000000, 0.0005108300000000 ] - [ 0.0004668400000000, -0.0000146300000000, 0.0004256100000000 ] - [ 0.0037949600000000, 0.0008978900000000, 0.0012747700000000 ] - [ 0.0236290600000000, -0.0262702800000000, -0.0057834800000000 ] - [ 0.0013260500000000, 0.0002938600000000, -0.0006554100000000 ] - [ -0.0011837000000000, -0.0006327300000000, -0.0007103000000000 ] - [ 0.0043179400000000, -0.0112736200000000, -0.0213213300000000 ] - [ 0.0032011100000000, 0.0007401600000000, 0.0008569300000000 ] - [ -0.0039116700000000, 0.0016495700000000, 0.0031041000000000 ] - [ 0.0024704200000000, -0.0000139700000000, -0.0011774400000000 ] - [ 0.0024076400000000, 0.0011911500000000, -0.0010784000000000 ] - [ -0.0006431700000000, -0.0038490700000000, 0.0058157600000000 ] - [ 0.0009409200000000, 0.0003182600000000, 0.0003329800000000 ] - [ 0.0020295500000000, -0.0032421200000000, -0.0036375500000000 ] - [ 0.0285380300000000, -0.0558112800000000, 0.0253612000000000 ] - [ 0.0032820300000000, 0.0005762600000000, 0.0006360500000000 ] - [ -0.0012069500000000, 0.0003337900000000, -0.0019402900000000 ] - [ 0.0011448100000000, 0.0001029800000000, -0.0003254500000000 ] - [ -0.0030097400000000, 0.0067905700000000, 0.0011853700000000 ] - [ 0.0003793100000000, 0.0001484700000000, 0.0006342000000000 ] - [ -0.0027882100000000, 0.0064947300000000, -0.0034957900000000 ] - [ 0.0003088800000000, 0.0001688100000000, 0.0006107500000000 ] - [ -0.5323413400000000, 1.1581286399999999, 0.2336921800000000 ] - [ 0.0015757600000000, -0.0030331800000000, -0.0001975300000000 ] - [ -0.0000805500000000, -0.0000431100000000, 0.0002555300000000 ] - [ 0.0010615800000000, -0.0021584000000000, 0.0000313800000000 ] - [ 0.0049869700000000, -0.0065166500000000, 0.0021463700000000 ] - [ -0.0000494100000000, -0.0004906400000000, 0.0006251500000000 ] - [ -0.0005956500000000, 0.0012307300000000, 0.0001924600000000 ] - [ -0.0004848800000000, 0.0011008400000000, 0.0002375300000000 ] - [ -0.0085396300000000, -0.0122658100000000, -0.0047236800000000 ] - [ 0.0011856500000000, 0.0027716900000000, -0.0001038900000000 ] - [ -0.0007850200000000, -0.0008858900000000, -0.0005048200000000 ] - [ 0.0008144700000000, 0.0021299600000000, -0.0002843000000000 ] - [ 0.0054897500000000, 0.0120293800000000, -0.0030263300000000 ] - [ 0.0022824100000000, 0.0038298500000000, -0.0014210600000000 ] - [ 0.0001398700000000, -0.0003675100000000, -0.0004042700000000 ] - [ -0.0001634800000000, -0.0010163900000000, -0.0003552700000000 ] - [ 0.0010471200000000, -0.0029326700000000, 0.0001216200000000 ] - [ 0.0007473100000000, -0.0019939200000000, 0.0001842900000000 ] - [ 0.0007241800000000, -0.0023303100000000, 0.0001433600000000 ] - [ 0.0012364800000000, -0.0031905800000000, 0.0003264800000000 ] - [ -0.0064540600000000, -0.0120756900000000, 0.0023894300000000 ] - [ 0.0001286100000000, 0.0000710100000000, -0.0005354500000000 ] - [ -0.0017370200000000, -0.0035380500000000, 0.0003767500000000 ] - [ -0.0002645200000000, -0.0006145700000000, -0.0003804600000000 ] - [ 0.0029444600000000, 0.0079496600000000, 0.0018389000000000 ] - [ 0.0038311100000000, 0.0079416000000000, 0.0013009000000000 ] - [ 0.0010151500000000, 0.0021832100000000, -0.0000798800000000 ] - [ 0.0010253000000000, 0.0022029600000000, 0.0000038100000000 ] - [ -0.0012679500000000, 0.0013996300000000, -0.0003156700000000 ] - [ -0.0001588400000000, 0.0009072700000000, -0.0017466200000000 ] - [ -0.0003101400000000, 0.0006577900000000, -0.0011415200000000 ] - [ -0.0014535000000000, 0.0020804700000000, 0.0007713500000000 ] - [ -0.0054134100000000, -0.0053657300000000, 0.0017747600000000 ] - [ -0.0027721500000000, -0.0056299400000000, -0.0008480100000000 ] - [ -0.0007375100000000, -0.0021403400000000, -0.0005168800000000 ] - [ -0.0013260800000000, -0.0022009000000000, 0.0002759700000000 ] - [ 0.0061031500000000, 0.0103173600000000, 0.0004475700000000 ] - [ -0.0004227400000000, 0.0006410300000000, 0.0003854100000000 ] - [ 0.0021426300000000, 0.0029108200000000, -0.0004200900000000 ] - [ 0.0000394100000000, 0.0011524900000000, 0.0002981700000000 ] - [ 0.0051169600000000, 0.0103233200000000, 0.0034653100000000 ] - [ -0.0020505300000000, -0.0019301100000000, -0.0001053400000000 ] - [ 0.0002952000000000, 0.0007449900000000, 0.0006213900000000 ] - [ -0.0013949500000000, -0.0013711400000000, 0.0002788600000000 ] - [ -0.0016645900000000, 0.0044448100000000, -0.0019319800000000 ] - [ -0.0015959200000000, 0.0004099700000000, -0.0009253000000000 ] - [ 0.0007882800000000, -0.0015669800000000, -0.0000390000000000 ] - [ 0.0007503400000000, -0.0015179900000000, -0.0000992400000000 ] - [ 0.3162114700000000, -0.6901627700000000, -0.1445086700000000 ] - [ -0.0022928700000000, 0.0027500200000000, 0.0000263100000000 ] - [ -0.0001070700000000, 0.0008945500000000, -0.0000633500000000 ] - [ -0.0014184100000000, 0.0021795700000000, 0.0000149500000000 ] - [ 0.0053517100000000, 0.0165362000000000, -0.0063540600000000 ] - [ -0.0017007100000000, -0.0012904300000000, 0.0010063300000000 ] - [ 0.0016460700000000, 0.0014104600000000, 0.0030795900000000 ] - [ -0.0009640100000000, -0.0006740000000000, 0.0009282000000000 ] - [ -0.0009090600000000, -0.0061649500000000, 0.0016840200000000 ] - [ -0.0033506700000000, -0.0017598700000000, 0.0017656300000000 ] - [ 0.0003523800000000, 0.0000348100000000, 0.0006133100000000 ] - [ 0.0007419000000000, 0.0007172000000000, 0.0002595000000000 ] - [ -0.0022792400000000, -0.0044630800000000, -0.0000792600000000 ] - [ -0.0050035300000000, -0.0010985200000000, -0.0042780200000000 ] - [ -0.0006342400000000, -0.0005483000000000, 0.0009356400000000 ] - [ -0.0010985800000000, -0.0002160900000000, 0.0023200200000000 ] - [ -0.0025999000000000, 0.0032428100000000, 0.0005457100000000 ] - [ -0.0011236600000000, 0.0012084700000000, -0.0003049700000000 ] - [ -0.0007653400000000, 0.0014312400000000, -0.0007477600000000 ] - [ -0.0018231100000000, 0.0021992200000000, 0.0000678800000000 ] - [ 0.0039375600000000, -0.0056864900000000, 0.0017648100000000 ] - [ -0.0002486800000000, -0.0000406400000000, -0.0005605900000000 ] - [ 0.0032941900000000, -0.0048958200000000, 0.0016215300000000 ] - [ -0.0001485900000000, -0.0001106500000000, -0.0004305600000000 ] - [ -0.0123481800000000, -0.0035214500000000, -0.0114412100000000 ] - [ -0.0025242400000000, -0.0035483600000000, 0.0014567600000000 ] - [ -0.0000678900000000, -0.0007798100000000, 0.0029287500000000 ] - [ -0.0003616600000000, -0.0002374000000000, 0.0007485100000000 ] - [ -0.0043115800000000, 0.0096935500000000, -0.0015379100000000 ] - [ -0.0012789300000000, 0.0016745800000000, -0.0015371600000000 ] - [ 0.0002781400000000, 0.0002414400000000, -0.0007043600000000 ] - [ -0.0002817400000000, 0.0003331800000000, -0.0007160800000000 ] - [ 0.0031932200000000, 0.0098527800000000, -0.0038015800000000 ] - [ -0.0011545200000000, -0.0014707900000000, 0.0012015800000000 ] - [ 0.0009688900000000, 0.0021850000000000, 0.0019250800000000 ] - [ -0.0004175500000000, -0.0008057400000000, 0.0010899500000000 ] - [ 0.1802218900000000, -0.4030811100000000, -0.0766149400000000 ] - [ -0.0016176200000000, 0.0011308400000000, -0.0010931800000000 ] - [ 0.0009719700000000, -0.0014064500000000, -0.0005382300000000 ] - [ -0.0007727900000000, 0.0004622200000000, -0.0006986300000000 ] - [ 0.0030219400000000, -0.0040034000000000, -0.0018013300000000 ] - [ -0.0011176900000000, 0.0007528600000000, -0.0005262200000000 ] - [ -0.0005617900000000, -0.0006127100000000, 0.0057845300000000 ] - [ -0.0009565800000000, 0.0006033400000000, -0.0014261600000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001399100000000, 0.0000594100000000, -0.0002802100000000 ] - [ 0.0003765300000000, 0.0001910800000000, -0.0002359600000000 ] - [ -0.0002691000000000, 0.0000637000000000, -0.0004993300000000 ] - [ 0.0000031500000000, -0.0004512400000000, -0.0002657900000000 ] - [ 0.0016640300000000, 0.0019736500000000, 0.0016888300000000 ] - [ -0.0002608400000000, 0.0000414000000000, 0.0004034000000000 ] - [ -0.0000020600000000, -0.0001146200000000, 0.0004831600000000 ] - [ -0.0000857800000000, -0.0000010300000000, 0.0003754500000000 ] - [ -0.0010105100000000, -0.0001393800000000, -0.0001887500000000 ] - [ -0.0059539600000000, 0.0067096600000000, 0.0025861300000000 ] - [ -0.0002367800000000, -0.0000662000000000, 0.0002116400000000 ] - [ 0.0003929100000000, -0.0000812400000000, 0.0006823200000000 ] - [ -0.0024111700000000, 0.0053991000000000, 0.0041925100000000 ] - [ -0.0006920000000000, -0.0001870900000000, -0.0003621900000000 ] - [ 0.0011746100000000, -0.0008236800000000, -0.0008893300000000 ] - [ -0.0006378500000000, 0.0000102100000000, 0.0001993900000000 ] - [ -0.0005139100000000, -0.0003852200000000, 0.0006066600000000 ] - [ 0.0005150000000000, 0.0001663000000000, -0.0023306100000000 ] - [ -0.0002574000000000, -0.0000363800000000, 0.0000705400000000 ] - [ -0.0006338100000000, 0.0009082400000000, 0.0013113000000000 ] - [ 0.0009257500000000, -0.0016962900000000, -0.0022565300000000 ] - [ -0.0008147800000000, -0.0001779100000000, -0.0004088200000000 ] - [ 0.0001933500000000, 0.0000442800000000, 0.0000703800000000 ] - [ -0.0002071200000000, 0.0000141000000000, -0.0000748600000000 ] - [ 0.0019764800000000, -0.0027120200000000, 0.0012256900000000 ] - [ -0.0005516900000000, 0.0016440700000000, 0.0003437900000000 ] - [ -0.0010702600000000, 0.0021989500000000, 0.0017319300000000 ] - [ -0.0005541000000000, 0.0016789500000000, 0.0003394900000000 ] - [ 0.1150690800000000, -0.2331085300000000, -0.1693677700000000 ] - [ 0.0003849500000000, -0.0009100200000000, 0.0003111600000000 ] - [ 0.0006464700000000, -0.0013690000000000, 0.0003245200000000 ] - [ 0.0005223900000000, -0.0011499600000000, 0.0002462500000000 ] - [ -0.0016356300000000, 0.0032609200000000, -0.0006446300000000 ] - [ -0.0007780100000000, 0.0017452800000000, 0.0001173900000000 ] - [ -0.0006039200000000, 0.0013152400000000, 0.0002102200000000 ] - [ -0.0006379500000000, 0.0013486100000000, 0.0002154600000000 ] - [ 0.0031580400000000, 0.0056287000000000, 0.0012174600000000 ] - [ 0.0001831400000000, 0.0010280500000000, -0.0004655700000000 ] - [ 0.0004936400000000, 0.0015293300000000, -0.0003669600000000 ] - [ 0.0002992400000000, 0.0012346700000000, -0.0004122700000000 ] - [ -0.0016297600000000, -0.0050540300000000, 0.0005003000000000 ] - [ -0.0010594300000000, -0.0026823400000000, -0.0001283500000000 ] - [ -0.0003894000000000, -0.0013811200000000, -0.0003105800000000 ] - [ -0.0003697900000000, -0.0013408600000000, -0.0004298600000000 ] - [ 0.0003565800000000, -0.0013098600000000, 0.0003684800000000 ] - [ 0.0002713700000000, -0.0012276200000000, 0.0004424100000000 ] - [ 0.0002790800000000, -0.0011108700000000, 0.0004638300000000 ] - [ 0.0001585200000000, -0.0008994900000000, 0.0003880000000000 ] - [ 0.0009906800000000, 0.0012744300000000, -0.0007721100000000 ] - [ -0.0007903300000000, -0.0016557800000000, -0.0001334800000000 ] - [ -0.0003168800000000, -0.0007375600000000, -0.0003976000000000 ] - [ -0.0007030300000000, -0.0014971700000000, -0.0001687100000000 ] - [ -0.0000968800000000, -0.0001815600000000, -0.0006274500000000 ] - [ -0.0001685100000000, -0.0007180500000000, -0.0006283400000000 ] - [ 0.0005182200000000, 0.0011110300000000, -0.0002438500000000 ] - [ 0.0005431800000000, 0.0011983600000000, -0.0002412800000000 ] - [ -0.0000343500000000, 0.0000822400000000, -0.0011005200000000 ] - [ -0.0002078600000000, 0.0000217700000000, -0.0007082800000000 ] - [ -0.0000679700000000, -0.0000836700000000, -0.0009413200000000 ] - [ 0.0002146000000000, -0.0005018800000000, -0.0015436300000000 ] - [ 0.0001380100000000, -0.0011518200000000, -0.0002226500000000 ] - [ -0.0003443600000000, -0.0003860100000000, 0.0004703900000000 ] - [ -0.0008311500000000, -0.0014989400000000, 0.0003603200000000 ] - [ -0.0006545400000000, -0.0015361400000000, 0.0001163200000000 ] - [ -0.0002814400000000, -0.0004209300000000, 0.0001204600000000 ] - [ 0.0010695400000000, 0.0018590600000000, 0.0001201600000000 ] - [ 0.0004407900000000, 0.0013424500000000, 0.0003626200000000 ] - [ 0.0009902900000000, 0.0017615300000000, 0.0001369300000000 ] - [ -0.0026454700000000, -0.0041307000000000, -0.0007338200000000 ] - [ -0.0005153700000000, -0.0006141700000000, 0.0004070900000000 ] - [ -0.0009625800000000, -0.0009576300000000, 0.0002283200000000 ] - [ -0.0007173400000000, -0.0007803500000000, 0.0003114600000000 ] - [ 0.0014137900000000, -0.0032263200000000, 0.0003643000000000 ] - [ 0.0012236800000000, -0.0020415800000000, -0.0000002800000000 ] - [ 0.0008004900000000, -0.0016151600000000, -0.0001984200000000 ] - [ 0.0007746900000000, -0.0016290600000000, -0.0001997400000000 ] - [ -0.0707841400000000, 0.1444882500000000, 0.0840075300000000 ] - [ -0.0004346000000000, 0.0013690700000000, -0.0002159100000000 ] - [ -0.0008838900000000, 0.0016963000000000, -0.0003675100000000 ] - [ -0.0006717700000000, 0.0015175200000000, -0.0002110700000000 ] - [ -0.0019198200000000, -0.0054149700000000, 0.0044594800000000 ] - [ 0.0002388000000000, 0.0002204300000000, 0.0009973700000000 ] - [ -0.0001774900000000, -0.0002463400000000, 0.0009419500000000 ] - [ 0.0000104100000000, 0.0000299100000000, 0.0009995400000000 ] - [ 0.0012064900000000, 0.0027182600000000, -0.0000411100000000 ] - [ 0.0018711700000000, 0.0015451800000000, -0.0000276800000000 ] - [ 0.0008535800000000, 0.0008978000000000, 0.0002261800000000 ] - [ 0.0007515900000000, 0.0008630100000000, 0.0002924100000000 ] - [ 0.0004252100000000, 0.0011612000000000, 0.0010976100000000 ] - [ 0.0014848700000000, 0.0006806400000000, 0.0026352700000000 ] - [ 0.0000379700000000, 0.0003558700000000, 0.0009906900000000 ] - [ 0.0001069900000000, 0.0002538800000000, 0.0005530100000000 ] - [ -0.0007920100000000, 0.0007577700000000, -0.0005310800000000 ] - [ -0.0007885500000000, 0.0008292000000000, -0.0002901700000000 ] - [ -0.0008207100000000, 0.0007471000000000, -0.0001615300000000 ] - [ -0.0005355600000000, 0.0005204100000000, -0.0004025600000000 ] - [ -0.0002173700000000, 0.0006473100000000, -0.0016833400000000 ] - [ 0.0010536600000000, -0.0010532200000000, -0.0002509300000000 ] - [ 0.0005536800000000, -0.0004443000000000, -0.0012429900000000 ] - [ 0.0010693400000000, -0.0010679300000000, -0.0002756800000000 ] - [ 0.0038427900000000, 0.0010815300000000, 0.0052438000000000 ] - [ 0.0008403000000000, 0.0009888600000000, 0.0008830300000000 ] - [ 0.0000981600000000, -0.0000657000000000, 0.0008535300000000 ] - [ 0.0001943800000000, 0.0000672000000000, 0.0010581300000000 ] - [ 0.0022797000000000, -0.0033638200000000, -0.0014888700000000 ] - [ 0.0004152200000000, -0.0001156500000000, -0.0008106300000000 ] - [ 0.0000263500000000, 0.0002036400000000, -0.0010012700000000 ] - [ 0.0001643400000000, 0.0001646300000000, -0.0010441200000000 ] - [ -0.0003535400000000, -0.0027036000000000, 0.0025401200000000 ] - [ 0.0003738800000000, 0.0001022700000000, 0.0008675200000000 ] - [ -0.0001181500000000, -0.0008069400000000, 0.0006316300000000 ] - [ 0.0002226600000000, -0.0000327200000000, 0.0009484400000000 ] - [ -0.0452217700000000, 0.0885478800000000, 0.0723614900000000 ] - [ 0.0002759000000000, -0.0004969800000000, -0.0009104500000000 ] - [ -0.0002451900000000, -0.0000659200000000, -0.0010864200000000 ] - [ 0.0000511100000000, -0.0003315600000000, -0.0010436100000000 ] - [ -0.0017410800000000, 0.0025361500000000, -0.0009859500000000 ] - [ 0.0004139900000000, -0.0002393800000000, -0.0011213800000000 ] - [ 0.0009978900000000, -0.0013395800000000, -0.0020584700000000 ] - [ 0.0004279100000000, -0.0002669700000000, -0.0008826400000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001340500000000, -0.0000564700000000, -0.0004928300000000 ] - [ -0.0003732900000000, -0.0001886500000000, -0.0005354200000000 ] - [ 0.0002698500000000, -0.0000635700000000, -0.0002624300000000 ] - [ -0.0000012100000000, 0.0004543400000000, -0.0004962200000000 ] - [ -0.0017000400000000, -0.0019987400000000, -0.0009206000000000 ] - [ 0.0002582100000000, -0.0000401700000000, 0.0003646100000000 ] - [ -0.0000050900000000, 0.0001128200000000, 0.0002845600000000 ] - [ 0.0000896700000000, 0.0000024300000000, 0.0003911200000000 ] - [ 0.0010332000000000, 0.0001315900000000, 0.0004210400000000 ] - [ 0.0060117100000000, -0.0067691200000000, -0.0023064300000000 ] - [ 0.0002437000000000, 0.0000514000000000, 0.0000010800000000 ] - [ -0.0003791200000000, 0.0000805700000000, -0.0004579800000000 ] - [ 0.0023970500000000, -0.0053766400000000, -0.0044486300000000 ] - [ 0.0007021400000000, 0.0001784100000000, 0.0001418100000000 ] - [ -0.0011974000000000, 0.0008361900000000, 0.0006798200000000 ] - [ 0.0006540200000000, -0.0000115600000000, -0.0004093100000000 ] - [ 0.0005225500000000, 0.0003954900000000, -0.0002958500000000 ] - [ -0.0005074800000000, -0.0001801400000000, 0.0026187800000000 ] - [ 0.0002562400000000, 0.0000357900000000, 0.0002492000000000 ] - [ 0.0006632600000000, -0.0009444600000000, -0.0010040800000000 ] - [ -0.0009409400000000, 0.0017420100000000, 0.0020661200000000 ] - [ 0.0008225700000000, 0.0001793200000000, 0.0000941700000000 ] - [ -0.0001991500000000, -0.0000385100000000, -0.0003911000000000 ] - [ 0.0002072100000000, -0.0000093500000000, -0.0002468800000000 ] - [ -0.0026986200000000, 0.0053940900000000, -0.0004116600000000 ] - [ -0.0002297100000000, 0.0011410000000000, 0.0004394100000000 ] - [ 0.0003050700000000, 0.0005694000000000, -0.0009785900000000 ] - [ -0.0002251200000000, 0.0010982300000000, 0.0004437600000000 ] - [ -0.1132103300000000, 0.2291929700000000, 0.1684836900000000 ] - [ 0.0008627300000000, -0.0017674100000000, 0.0001066200000000 ] - [ 0.0005938300000000, -0.0012953600000000, 0.0000937300000000 ] - [ 0.0007266400000000, -0.0015353200000000, 0.0001669400000000 ] - [ 0.0003896300000000, -0.0006034800000000, 0.0010745800000000 ] - [ -0.0004696500000000, 0.0009323900000000, 0.0002991800000000 ] - [ -0.0006439300000000, 0.0013649100000000, 0.0002050600000000 ] - [ -0.0006095300000000, 0.0013273200000000, 0.0002013100000000 ] - [ -0.0023985300000000, -0.0028815500000000, -0.0020126000000000 ] - [ 0.0006063200000000, 0.0017717400000000, -0.0003119500000000 ] - [ 0.0002856000000000, 0.0012516200000000, -0.0004183900000000 ] - [ 0.0004832500000000, 0.0015527600000000, -0.0003718000000000 ] - [ 0.0008396100000000, 0.0022626100000000, -0.0012778600000000 ] - [ 0.0002770100000000, -0.0001020600000000, -0.0006547000000000 ] - [ -0.0003927500000000, -0.0014032000000000, -0.0004735600000000 ] - [ -0.0004043600000000, -0.0014278500000000, -0.0003569100000000 ] - [ 0.0004224200000000, -0.0014687100000000, 0.0004164100000000 ] - [ 0.0005064600000000, -0.0015502700000000, 0.0003423800000000 ] - [ 0.0005006500000000, -0.0016721400000000, 0.0003189200000000 ] - [ 0.0006232300000000, -0.0018872600000000, 0.0003932100000000 ] - [ -0.0022445300000000, -0.0039668900000000, 0.0003604900000000 ] - [ -0.0004547700000000, -0.0010189200000000, -0.0002836600000000 ] - [ -0.0009371800000000, -0.0019532200000000, -0.0000152100000000 ] - [ -0.0005441600000000, -0.0011762200000000, -0.0002493500000000 ] - [ 0.0013498000000000, 0.0028690700000000, 0.0002125500000000 ] - [ 0.0014207800000000, 0.0034070900000000, 0.0002128700000000 ] - [ 0.0007271300000000, 0.0015650100000000, -0.0001731400000000 ] - [ 0.0007096000000000, 0.0014929300000000, -0.0001708600000000 ] - [ -0.0002548200000000, 0.0000658100000000, -0.0008766400000000 ] - [ -0.0000855200000000, 0.0001346900000000, -0.0012682000000000 ] - [ -0.0002297800000000, 0.0002442000000000, -0.0010403700000000 ] - [ -0.0005208500000000, 0.0006737100000000, -0.0004445100000000 ] - [ -0.0017461400000000, -0.0021264800000000, 0.0005712900000000 ] - [ -0.0012558300000000, -0.0028835400000000, -0.0001229700000000 ] - [ -0.0007725100000000, -0.0017828400000000, -0.0000200200000000 ] - [ -0.0009549300000000, -0.0017421700000000, 0.0002243800000000 ] - [ 0.0018805800000000, 0.0036947600000000, 0.0002299000000000 ] - [ 0.0005306100000000, 0.0014092200000000, 0.0002258700000000 ] - [ 0.0011744000000000, 0.0019456200000000, -0.0000258100000000 ] - [ 0.0006141400000000, 0.0015242600000000, 0.0002033900000000 ] - [ 0.0009995400000000, 0.0023871200000000, 0.0013442400000000 ] - [ -0.0011503200000000, -0.0011590900000000, 0.0001982100000000 ] - [ -0.0006959200000000, -0.0008079600000000, 0.0003836000000000 ] - [ -0.0009421900000000, -0.0009852900000000, 0.0002972600000000 ] - [ 0.0001769700000000, -0.0000251800000000, -0.0007169500000000 ] - [ 0.0003807400000000, -0.0012330800000000, -0.0003437900000000 ] - [ 0.0008037200000000, -0.0016594700000000, -0.0001451700000000 ] - [ 0.0008293700000000, -0.0016504400000000, -0.0001410100000000 ] - [ 0.0682253800000000, -0.1392368500000000, -0.0812732900000000 ] - [ -0.0011763100000000, 0.0019180800000000, -0.0001249600000000 ] - [ -0.0007153600000000, 0.0015726000000000, 0.0000232400000000 ] - [ -0.0009363900000000, 0.0017637800000000, -0.0001316600000000 ] - [ 0.0016415400000000, 0.0053076200000000, -0.0025232700000000 ] - [ -0.0005406100000000, -0.0003890600000000, 0.0009762900000000 ] - [ -0.0001198600000000, 0.0000833200000000, 0.0010339800000000 ] - [ -0.0003100600000000, -0.0001908300000000, 0.0009778900000000 ] - [ 0.0004469900000000, -0.0009506600000000, 0.0006457700000000 ] - [ -0.0002111300000000, 0.0002218800000000, 0.0006293800000000 ] - [ 0.0008065200000000, 0.0008717300000000, 0.0003830800000000 ] - [ 0.0009007200000000, 0.0008976100000000, 0.0003192200000000 ] - [ -0.0006133500000000, -0.0007861600000000, 0.0008255200000000 ] - [ -0.0016596700000000, -0.0002944900000000, -0.0007110200000000 ] - [ -0.0002261800000000, 0.0000166400000000, 0.0009259700000000 ] - [ -0.0002986000000000, 0.0001301400000000, 0.0013759200000000 ] - [ -0.0008584900000000, 0.0009992700000000, -0.0000764000000000 ] - [ -0.0008684000000000, 0.0009374000000000, -0.0003179100000000 ] - [ -0.0008354900000000, 0.0010182200000000, -0.0004507500000000 ] - [ -0.0011257900000000, 0.0012480700000000, -0.0002067500000000 ] - [ 0.0018546700000000, -0.0023809200000000, 0.0010620900000000 ] - [ 0.0006037700000000, -0.0007112700000000, -0.0003571600000000 ] - [ 0.0011071800000000, -0.0013255100000000, 0.0006478800000000 ] - [ 0.0005841100000000, -0.0006953400000000, -0.0003340500000000 ] - [ -0.0035735400000000, -0.0009287300000000, -0.0033126200000000 ] - [ -0.0005488900000000, -0.0008366200000000, 0.0010924500000000 ] - [ 0.0002024700000000, 0.0002241600000000, 0.0011220900000000 ] - [ 0.0000971900000000, 0.0000879400000000, 0.0009216000000000 ] - [ -0.0021577600000000, 0.0038312500000000, -0.0004236400000000 ] - [ -0.0002318800000000, 0.0004999700000000, -0.0011096500000000 ] - [ 0.0001571200000000, 0.0001824200000000, -0.0009250700000000 ] - [ 0.0000181400000000, 0.0002086600000000, -0.0008769600000000 ] - [ 0.0005400700000000, 0.0023198300000000, -0.0006152800000000 ] - [ -0.0002053800000000, -0.0005047800000000, 0.0010591700000000 ] - [ 0.0003045700000000, 0.0004476100000000, 0.0012912100000000 ] - [ -0.0000379900000000, -0.0003394300000000, 0.0009689400000000 ] - [ 0.0454921900000000, -0.0897826100000000, -0.0761388400000000 ] - [ -0.0004600700000000, 0.0001223000000000, -0.0010088400000000 ] - [ 0.0000716900000000, -0.0003252200000000, -0.0008376500000000 ] - [ -0.0002350300000000, -0.0000548300000000, -0.0008762500000000 ] - [ 0.0019885600000000, -0.0026244400000000, -0.0010027600000000 ] - [ -0.0001241700000000, 0.0000891600000000, -0.0008531100000000 ] - [ -0.0007506700000000, 0.0012215000000000, 0.0001191200000000 ] - [ -0.0001314200000000, 0.0001065200000000, -0.0011010300000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0044519700000000, 0.0012988100000000, -0.0004539700000000 ] - [ -0.0010697100000000, 0.0001370000000000, -0.0003976600000000 ] - [ 0.0005103600000000, -0.0000080600000000, -0.0003513200000000 ] - [ -0.0004257100000000, 0.0000424800000000, -0.0003797300000000 ] - [ 0.0001251300000000, -0.0001258700000000, 0.0006871600000000 ] - [ -0.0003423400000000, 0.0000393300000000, 0.0001413000000000 ] - [ -0.0007615100000000, -0.0010561500000000, -0.0008598400000000 ] - [ -0.0013658600000000, -0.0000093000000000, 0.0008245400000000 ] - [ 0.0041294600000000, 0.0008426000000000, -0.0027445900000000 ] - [ -0.0021809800000000, -0.0001208600000000, 0.0006760900000000 ] - [ 0.0109396500000000, -0.0002364600000000, 0.0035807900000000 ] - [ -0.0033867500000000, -0.0006307800000000, -0.0004685300000000 ] - [ -0.0103545000000000, 0.0131250100000000, 0.0046083700000000 ] - [ -0.0048228100000000, 0.0002572300000000, -0.0010278200000000 ] - [ 0.0006129300000000, 0.0004122000000000, -0.0010673000000000 ] - [ -0.0009945700000000, -0.0000142700000000, 0.0004077800000000 ] - [ 0.0792806500000000, -0.0372209100000000, 0.0569961100000000 ] - [ -0.0030664200000000, -0.0002966100000000, 0.0001350200000000 ] - [ 0.0014771400000000, -0.0000335500000000, 0.0008700500000000 ] - [ -0.0012096400000000, -0.0001742100000000, 0.0000060000000000 ] - [ -0.0002646800000000, 0.0013763200000000, 0.0019280000000000 ] - [ -0.0011631900000000, 0.0000348200000000, -0.0009814800000000 ] - [ -0.0008260700000000, 0.0016149200000000, -0.0029978100000000 ] - [ -0.0024245000000000, -0.0006998900000000, 0.0012651600000000 ] - [ -0.0010621900000000, 0.0025234900000000, 0.0002305100000000 ] - [ -0.0022053800000000, 0.0067110500000000, -0.0019872900000000 ] - [ -0.0006196300000000, 0.0017691000000000, 0.0003362900000000 ] - [ -0.0002964900000000, 0.0012540100000000, 0.0004383400000000 ] - [ 0.0001132200000000, -0.0002667900000000, 0.0003006300000000 ] - [ 0.0006116700000000, -0.0013792800000000, 0.0001274500000000 ] - [ 0.0006333000000000, -0.0012185200000000, 0.0002762100000000 ] - [ 0.0000685000000000, -0.0000668500000000, 0.0005628500000000 ] - [ 0.0005971400000000, -0.0015033700000000, 0.0020551700000000 ] - [ -0.0013299600000000, 0.0026507700000000, -0.0000756200000000 ] - [ -0.0013541700000000, 0.0020706300000000, -0.0006783400000000 ] - [ -0.0012625800000000, 0.0024980100000000, -0.0000847800000000 ] - [ 0.0001148500000000, 0.0008959300000000, -0.0004766700000000 ] - [ -0.0000721700000000, 0.0006325300000000, -0.0005429900000000 ] - [ -0.0009256600000000, -0.0008478900000000, -0.0008996600000000 ] - [ -0.0015622800000000, -0.0033783100000000, -0.0019759200000000 ] - [ 0.0003318200000000, -0.0001416800000000, -0.0006633700000000 ] - [ -0.0008144100000000, -0.0021363000000000, -0.0002525800000000 ] - [ 0.0020793800000000, 0.0025523800000000, -0.0008612700000000 ] - [ -0.0012238500000000, -0.0028815700000000, -0.0000977400000000 ] - [ 0.1621936300000000, -0.2087805500000000, -0.0462313900000000 ] - [ -0.0005811300000000, 0.0002850200000000, 0.0007261600000000 ] - [ 0.0011280700000000, -0.0026218400000000, 0.0002271200000000 ] - [ -0.0000327100000000, -0.0006700500000000, 0.0005157900000000 ] - [ -0.0020826000000000, -0.0040756400000000, 0.0005014800000000 ] - [ -0.0056736200000000, -0.0139046300000000, 0.0035026300000000 ] - [ -0.0009551400000000, -0.0019030700000000, -0.0001424600000000 ] - [ -0.0007062400000000, -0.0016053800000000, -0.0002425500000000 ] - [ 0.0037822200000000, 0.0069204100000000, 0.0015995600000000 ] - [ -0.0001656600000000, -0.0001751500000000, -0.0005841600000000 ] - [ 0.0015197200000000, 0.0031876200000000, -0.0001623900000000 ] - [ 0.0002007700000000, 0.0005564000000000, -0.0003547100000000 ] - [ -0.2699602200000000, 0.3152719200000000, -0.0208318800000000 ] - [ 0.0015454100000000, -0.0011143500000000, -0.0009677500000000 ] - [ -0.0012976400000000, 0.0010141900000000, -0.0009926000000000 ] - [ 0.0005909200000000, -0.0004454300000000, -0.0009920400000000 ] - [ -0.0037190100000000, -0.0064519200000000, -0.0013455400000000 ] - [ 0.0006010300000000, -0.0005725000000000, 0.0005286000000000 ] - [ -0.0017375100000000, -0.0028719000000000, 0.0001392100000000 ] - [ -0.0002120700000000, -0.0011122000000000, 0.0002380900000000 ] - [ 0.0031001900000000, 0.0031640300000000, -0.0005930200000000 ] - [ 0.0029043100000000, 0.0074915300000000, -0.0017086100000000 ] - [ 0.0010969500000000, 0.0019167000000000, 0.0002606000000000 ] - [ 0.0008768000000000, 0.0018814000000000, 0.0000470600000000 ] - [ -0.0004275600000000, -0.0005586900000000, 0.0002592100000000 ] - [ -0.0008327300000000, -0.0005130200000000, 0.0009542300000000 ] - [ 0.0007693000000000, 0.0004632300000000, 0.0008099600000000 ] - [ 0.0028397800000000, 0.0021518900000000, -0.0023798900000000 ] - [ -0.0011867300000000, 0.0003023500000000, -0.0011035300000000 ] - [ 0.0017702200000000, -0.0024889600000000, 0.0000203000000000 ] - [ -0.0013512100000000, -0.0012952300000000, 0.0025306400000000 ] - [ 0.0018869700000000, -0.0023639200000000, -0.0000308100000000 ] - [ -0.0000502600000000, 0.0008514200000000, -0.0004957300000000 ] - [ -0.0010985000000000, 0.0015478800000000, 0.0002711300000000 ] - [ -0.0000131700000000, 0.0016520200000000, 0.0000862700000000 ] - [ -0.0001088300000000, 0.0005915500000000, -0.0007684800000000 ] - [ 0.0003509300000000, 0.0001643100000000, 0.0004659500000000 ] - [ 0.0003492600000000, 0.0004133000000000, 0.0012148100000000 ] - [ 0.0020018100000000, 0.0003774400000000, 0.0026963200000000 ] - [ 0.0020090600000000, 0.0032996600000000, 0.0015046700000000 ] - [ -0.0002084900000000, -0.0000919200000000, 0.0005690700000000 ] - [ 0.0014647300000000, 0.0014227700000000, 0.0001617900000000 ] - [ -0.0032940700000000, -0.0016171700000000, 0.0014708900000000 ] - [ 0.0020337000000000, 0.0019192500000000, 0.0000311300000000 ] - [ -0.0060485500000000, -0.0049749000000000, 0.0024673200000000 ] - [ 0.0012027900000000, 0.0015270800000000, 0.0009663900000000 ] - [ -0.0017166400000000, -0.0013968900000000, -0.0004506100000000 ] - [ 0.0006099300000000, 0.0008635000000000, 0.0011382300000000 ] - [ 0.0074136300000000, -0.0547461600000000, -0.0132208700000000 ] - [ 0.0005827700000000, -0.0002580600000000, -0.0006125400000000 ] - [ -0.0015130300000000, 0.0016029000000000, -0.0000971200000000 ] - [ -0.0003085000000000, 0.0004037400000000, -0.0004219600000000 ] - [ 0.0023118000000000, -0.0023877400000000, 0.0002616500000000 ] - [ 0.0038620900000000, -0.0069578900000000, 0.0009855700000000 ] - [ 0.0010368400000000, -0.0011426500000000, -0.0002281600000000 ] - [ 0.0007717300000000, -0.0008291900000000, -0.0003456800000000 ] - [ -0.0007276900000000, -0.0011721000000000, 0.0005910500000000 ] - [ 0.0008592100000000, 0.0006659300000000, 0.0011340800000000 ] - [ -0.0007139600000000, -0.0044541000000000, 0.0030261000000000 ] - [ 0.0017046800000000, 0.0011703700000000, 0.0005867900000000 ] - [ 0.0000613900000000, 0.0007229600000000, -0.0042941800000000 ] - [ 0.0010787000000000, -0.0006752600000000, -0.0003076200000000 ] - [ 0.0004884100000000, -0.0003752500000000, 0.0002429400000000 ] - [ 0.0010916900000000, -0.0006911100000000, -0.0014101500000000 ] - [ 0.0017824600000000, 0.0018244800000000, 0.0005547900000000 ] - [ 0.0099015700000000, 0.0041088900000000, 0.0164751100000000 ] - [ 0.0007026500000000, 0.0002656800000000, 0.0011483400000000 ] - [ -0.0002355400000000, 0.0002123300000000, -0.0001518100000000 ] - [ 0.0003968100000000, -0.0013819200000000, -0.0023684800000000 ] - [ 0.0003946900000000, -0.0002742200000000, -0.0003516400000000 ] - [ 0.0000664500000000, -0.0006393600000000, -0.0002169200000000 ] - [ 0.0007242800000000, -0.0010753800000000, -0.0016675200000000 ] - [ 0.0018855100000000, -0.0010455400000000, -0.0009131100000000 ] - [ 0.0138941400000000, -0.0184770500000000, 0.0018492800000000 ] - [ 0.0006644200000000, -0.0003320200000000, -0.0010465400000000 ] - [ -0.0002345600000000, 0.0000150100000000, -0.0008554300000000 ]- atom: 57 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0044776500000000, -0.0013122700000000, -0.0003136000000000 ] - [ 0.0010723300000000, -0.0001381400000000, -0.0003685800000000 ] - [ -0.0005135200000000, 0.0000081000000000, -0.0004136400000000 ] - [ 0.0004265700000000, -0.0000436000000000, -0.0003906200000000 ] - [ -0.0001256300000000, 0.0001259800000000, 0.0000778300000000 ] - [ 0.0003409800000000, -0.0000393800000000, 0.0006260000000000 ] - [ 0.0008274800000000, 0.0010820800000000, 0.0016598700000000 ] - [ 0.0013728700000000, 0.0000115200000000, -0.0000579800000000 ] - [ -0.0041416700000000, -0.0008559000000000, 0.0029608700000000 ] - [ 0.0021781700000000, 0.0001168600000000, -0.0004748600000000 ] - [ -0.0109838300000000, 0.0002866300000000, -0.0033273100000000 ] - [ 0.0033974200000000, 0.0006394300000000, 0.0006862300000000 ] - [ 0.0103861200000000, -0.0131773100000000, -0.0048382700000000 ] - [ 0.0048411800000000, -0.0002790100000000, 0.0008390300000000 ] - [ -0.0006072100000000, -0.0004224800000000, 0.0008505200000000 ] - [ 0.0009949100000000, 0.0000110700000000, -0.0006240100000000 ] - [ -0.0808888800000000, 0.0395573700000000, -0.0596768200000000 ] - [ 0.0030714500000000, 0.0003028100000000, 0.0002085200000000 ] - [ -0.0014817800000000, 0.0000342200000000, -0.0005389300000000 ] - [ 0.0012116500000000, 0.0001756800000000, 0.0003282500000000 ] - [ 0.0002658100000000, -0.0013811500000000, -0.0022673000000000 ] - [ 0.0011632400000000, -0.0000358700000000, 0.0006530200000000 ] - [ 0.0008232400000000, -0.0016279000000000, 0.0026698900000000 ] - [ 0.0024301600000000, 0.0006992200000000, -0.0016070600000000 ] - [ 0.0003231600000000, 0.0001936800000000, 0.0005783700000000 ] - [ 0.0014656900000000, -0.0039548000000000, 0.0028063400000000 ] - [ -0.0001543000000000, 0.0010161200000000, 0.0004546400000000 ] - [ -0.0004766000000000, 0.0015236300000000, 0.0003563300000000 ] - [ 0.0011685100000000, -0.0024902600000000, 0.0000844700000000 ] - [ 0.0006707700000000, -0.0013745400000000, 0.0002604200000000 ] - [ 0.0006422500000000, -0.0015226400000000, 0.0001141900000000 ] - [ 0.0011954100000000, -0.0026544600000000, -0.0001684700000000 ] - [ -0.0018748100000000, 0.0042429600000000, -0.0016621300000000 ] - [ 0.0000572400000000, 0.0000848900000000, 0.0004649100000000 ] - [ 0.0000953900000000, 0.0006338600000000, 0.0010705000000000 ] - [ -0.0000214400000000, 0.0002574800000000, 0.0004709300000000 ] - [ 0.0006527600000000, 0.0018799500000000, -0.0003194200000000 ] - [ 0.0008384300000000, 0.0021418000000000, -0.0002521300000000 ] - [ 0.0017097800000000, 0.0036505800000000, 0.0001127700000000 ] - [ 0.0023403600000000, 0.0061798400000000, 0.0011902400000000 ] - [ -0.0010955400000000, -0.0026259000000000, -0.0001325600000000 ] - [ 0.0000552500000000, -0.0006208800000000, -0.0005479200000000 ] - [ -0.0028374800000000, -0.0053113800000000, 0.0000614700000000 ] - [ 0.0004619500000000, 0.0001176000000000, -0.0006987100000000 ] - [ -0.1609736700000000, 0.1993110100000000, 0.0454252400000000 ] - [ 0.0013458100000000, -0.0030534300000000, 0.0000712100000000 ] - [ -0.0003628200000000, -0.0001475800000000, 0.0005691800000000 ] - [ 0.0008130200000000, -0.0021291700000000, 0.0002720700000000 ] - [ 0.0008034000000000, 0.0013299000000000, -0.0008900000000000 ] - [ 0.0044232900000000, 0.0112169700000000, -0.0039206400000000 ] - [ -0.0003236600000000, -0.0008441600000000, -0.0002446400000000 ] - [ -0.0005813800000000, -0.0011514000000000, -0.0001434400000000 ] - [ -0.0024786800000000, -0.0041384000000000, -0.0019693000000000 ] - [ 0.0014411200000000, 0.0029137000000000, 0.0001946000000000 ] - [ -0.0002290500000000, -0.0004190100000000, -0.0002194300000000 ] - [ 0.0010637200000000, 0.0021646800000000, -0.0000391500000000 ] - [ 0.2713983100000000, -0.3104736800000000, 0.0236137500000000 ] - [ -0.0018428500000000, 0.0012549100000000, -0.0009962500000000 ] - [ 0.0010023000000000, -0.0008689800000000, -0.0009729400000000 ] - [ -0.0008986700000000, 0.0006040100000000, -0.0009768500000000 ] - [ 0.0021054000000000, 0.0031715100000000, 0.0016971200000000 ] - [ -0.0022082700000000, -0.0027053000000000, -0.0001721600000000 ] - [ 0.0001276200000000, -0.0004184100000000, 0.0002143800000000 ] - [ -0.0013977500000000, -0.0021659400000000, 0.0001186600000000 ] - [ -0.0015064700000000, 0.0001104400000000, 0.0009538200000000 ] - [ -0.0012982700000000, -0.0042102900000000, 0.0020645600000000 ] - [ 0.0005114300000000, 0.0013608200000000, 0.0000951200000000 ] - [ 0.0007341500000000, 0.0014137700000000, 0.0003061800000000 ] - [ -0.0012288300000000, -0.0011981700000000, 0.0003407000000000 ] - [ -0.0008211100000000, -0.0012388500000000, -0.0003496700000000 ] - [ -0.0024302100000000, -0.0022328500000000, -0.0002069300000000 ] - [ -0.0045200800000000, -0.0039214600000000, 0.0030121600000000 ] - [ 0.0027993800000000, -0.0035909900000000, 0.0007518500000000 ] - [ -0.0001647100000000, -0.0007898400000000, -0.0003794600000000 ] - [ 0.0029476800000000, -0.0019774500000000, -0.0028935500000000 ] - [ -0.0002846500000000, -0.0009121500000000, -0.0003236300000000 ] - [ -0.0015654900000000, 0.0024375700000000, 0.0001393400000000 ] - [ -0.0005082500000000, 0.0017332700000000, -0.0006266300000000 ] - [ -0.0015945200000000, 0.0016305800000000, -0.0004372400000000 ] - [ -0.0014931000000000, 0.0026837100000000, 0.0004147000000000 ] - [ -0.0006511600000000, -0.0003136500000000, 0.0014997100000000 ] - [ -0.0006445900000000, -0.0005521400000000, 0.0007566300000000 ] - [ -0.0023229300000000, -0.0005298400000000, -0.0007452900000000 ] - [ -0.0023209700000000, -0.0034652800000000, 0.0004539100000000 ] - [ 0.0018647600000000, 0.0018504700000000, 0.0000357700000000 ] - [ 0.0001905400000000, 0.0003363400000000, 0.0004378300000000 ] - [ 0.0049518500000000, 0.0033775800000000, -0.0008765600000000 ] - [ -0.0003831400000000, -0.0001665700000000, 0.0005759300000000 ] - [ 0.0058890700000000, 0.0053250300000000, -0.0005224800000000 ] - [ -0.0013848400000000, -0.0011278900000000, 0.0009616600000000 ] - [ 0.0015287000000000, 0.0017776300000000, 0.0023835900000000 ] - [ -0.0007905900000000, -0.0004599000000000, 0.0007971100000000 ] - [ -0.0093867900000000, 0.0559709300000000, 0.0125161100000000 ] - [ -0.0022403600000000, 0.0020202000000000, 0.0000102600000000 ] - [ -0.0001402000000000, 0.0001579100000000, -0.0005062700000000 ] - [ -0.0013514800000000, 0.0013554600000000, -0.0001813500000000 ] - [ -0.0006682500000000, 0.0006400800000000, -0.0008690100000000 ] - [ -0.0022312800000000, 0.0052479800000000, -0.0016038400000000 ] - [ 0.0006169900000000, -0.0006095600000000, -0.0003762900000000 ] - [ 0.0008829900000000, -0.0009356700000000, -0.0002562800000000 ] - [ 0.0010258300000000, 0.0013174800000000, 0.0013772800000000 ] - [ -0.0005695900000000, -0.0005285500000000, 0.0008311100000000 ] - [ 0.0010084000000000, 0.0045982500000000, -0.0010649000000000 ] - [ -0.0014116000000000, -0.0010258900000000, 0.0013805300000000 ] - [ 0.0001195700000000, -0.0003273100000000, 0.0023711400000000 ] - [ -0.0008966000000000, 0.0010728300000000, -0.0016242000000000 ] - [ -0.0003082500000000, 0.0007849400000000, -0.0021755800000000 ] - [ -0.0009060700000000, 0.0010743900000000, -0.0005167900000000 ] - [ -0.0016064400000000, -0.0022322600000000, 0.0013752000000000 ] - [ -0.0097533900000000, -0.0045385200000000, -0.0147140300000000 ] - [ -0.0005183800000000, -0.0006570600000000, 0.0007851800000000 ] - [ 0.0004204600000000, -0.0006016300000000, 0.0020820200000000 ] - [ -0.0005892900000000, 0.0009978100000000, 0.0004441300000000 ] - [ -0.0005805700000000, -0.0001152700000000, -0.0015814800000000 ] - [ -0.0002536200000000, 0.0002546900000000, -0.0017153200000000 ] - [ -0.0009082100000000, 0.0006687400000000, -0.0002625500000000 ] - [ -0.0016038200000000, 0.0009200400000000, -0.0010542600000000 ] - [ -0.0138520900000000, 0.0185737000000000, -0.0037956900000000 ] - [ -0.0003630600000000, 0.0001762800000000, -0.0009222200000000 ] - [ 0.0005340900000000, -0.0001665900000000, -0.0011087700000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0045317000000000, -0.0039891600000000, 0.0000473000000000 ] - [ 0.0008978800000000, -0.0002633100000000, -0.0003197900000000 ] - [ -0.0002932600000000, -0.0001059500000000, -0.0004953700000000 ] - [ 0.0002967000000000, -0.0000660500000000, -0.0004452300000000 ] - [ -0.0002115900000000, 0.0002528000000000, 0.0001766100000000 ] - [ 0.0002816500000000, 0.0000729800000000, 0.0004664700000000 ] - [ -0.0017860200000000, 0.0024387900000000, 0.0003197300000000 ] - [ 0.0011245700000000, 0.0004338600000000, 0.0000294300000000 ] - [ -0.0013514400000000, 0.0024931100000000, 0.0031803400000000 ] - [ 0.0015887600000000, 0.0003350400000000, -0.0006824600000000 ] - [ -0.0024219300000000, 0.0050207900000000, -0.0058278000000000 ] - [ 0.0020347200000000, 0.0010770900000000, 0.0007451300000000 ] - [ 0.0130995700000000, -0.0227277400000000, -0.0063589100000000 ] - [ 0.0031825000000000, -0.0021713900000000, 0.0005884000000000 ] - [ -0.0008725200000000, -0.0006073700000000, 0.0001759100000000 ] - [ 0.0010262100000000, -0.0001678900000000, -0.0005720900000000 ] - [ -0.0437664700000000, 0.0515016400000000, -0.0489603000000000 ] - [ 0.0021858800000000, 0.0009814200000000, 0.0007093300000000 ] - [ -0.0008951000000000, 0.0003356200000000, -0.0008504200000000 ] - [ 0.0007530200000000, 0.0002270900000000, 0.0002078300000000 ] - [ 0.0001763200000000, -0.0022825100000000, -0.0027063500000000 ] - [ 0.0009505000000000, -0.0005350200000000, 0.0003486000000000 ] - [ -0.0011668000000000, -0.0038991500000000, 0.0027887800000000 ] - [ 0.0012968800000000, -0.0007886300000000, -0.0001978900000000 ] - [ -0.0001468600000000, 0.0006256800000000, 0.0004479800000000 ] - [ 0.0005476500000000, -0.0065710200000000, 0.0027945400000000 ] - [ -0.0003536400000000, 0.0013545900000000, 0.0003804100000000 ] - [ -0.0003526600000000, 0.0013343800000000, 0.0003979800000000 ] - [ 0.0011612200000000, -0.0026491600000000, 0.0002076800000000 ] - [ 0.0010480300000000, -0.0021761300000000, 0.0001467200000000 ] - [ 0.0008821000000000, -0.0019056000000000, 0.0000344200000000 ] - [ 0.0015579800000000, -0.0033444200000000, -0.0003894300000000 ] - [ -0.0023002400000000, 0.0052367800000000, -0.0023557700000000 ] - [ -0.0001835200000000, 0.0005054300000000, 0.0003610100000000 ] - [ -0.0006074600000000, 0.0018329000000000, 0.0014685800000000 ] - [ -0.0002776000000000, 0.0006625800000000, 0.0003783800000000 ] - [ 0.0006028300000000, 0.0017854600000000, -0.0003468000000000 ] - [ 0.0004137500000000, 0.0014648200000000, -0.0004192900000000 ] - [ 0.0028976000000000, 0.0055614800000000, 0.0005516200000000 ] - [ 0.0003667800000000, 0.0014903700000000, -0.0003194500000000 ] - [ -0.0016020300000000, -0.0034424400000000, 0.0001025200000000 ] - [ -0.0000294900000000, -0.0007805300000000, -0.0005114900000000 ] - [ -0.0073391000000000, -0.0118386300000000, 0.0020852400000000 ] - [ 0.0002144200000000, -0.0003989600000000, -0.0005914300000000 ] - [ -0.1933049800000000, 0.3903247000000000, 0.0788663400000000 ] - [ 0.0009848400000000, -0.0023706300000000, 0.0002181600000000 ] - [ -0.0002188800000000, -0.0003617000000000, 0.0004929400000000 ] - [ 0.0006881100000000, -0.0019168000000000, 0.0003077200000000 ] - [ 0.0012051100000000, 0.0022689100000000, -0.0011002300000000 ] - [ 0.0002357500000000, 0.0022093700000000, -0.0011886100000000 ] - [ -0.0004331700000000, -0.0010215000000000, -0.0001875100000000 ] - [ -0.0001884700000000, -0.0004837500000000, -0.0000539000000000 ] - [ -0.0087997800000000, -0.0152865400000000, -0.0055541000000000 ] - [ 0.0012626900000000, 0.0025456200000000, 0.0001084400000000 ] - [ -0.0000525400000000, -0.0001463300000000, -0.0003617300000000 ] - [ 0.0009292400000000, 0.0019224400000000, -0.0000914800000000 ] - [ 0.3054165000000000, -0.5250341200000000, -0.0292225700000000 ] - [ -0.0013371300000000, 0.0006824500000000, -0.0011310400000000 ] - [ 0.0007791100000000, -0.0007746900000000, -0.0008505100000000 ] - [ -0.0006750600000000, 0.0004294800000000, -0.0008992600000000 ] - [ 0.0060538200000000, 0.0094594300000000, 0.0035942200000000 ] - [ -0.0018570200000000, -0.0023801100000000, -0.0000735600000000 ] - [ -0.0000108000000000, -0.0005552300000000, 0.0003829800000000 ] - [ -0.0012654100000000, -0.0020106900000000, 0.0001407700000000 ] - [ -0.0021298900000000, -0.0001502000000000, 0.0012044300000000 ] - [ 0.0005204200000000, -0.0005931700000000, 0.0009280300000000 ] - [ 0.0007098700000000, 0.0015141400000000, 0.0001301500000000 ] - [ 0.0004262000000000, 0.0010283000000000, 0.0002963900000000 ] - [ -0.0010891200000000, -0.0011285600000000, 0.0004003600000000 ] - [ -0.0008633000000000, -0.0011046700000000, 0.0002104900000000 ] - [ -0.0022475900000000, -0.0034657800000000, -0.0003070900000000 ] - [ -0.0004185600000000, -0.0021994100000000, -0.0002064000000000 ] - [ 0.0026774600000000, -0.0044035100000000, 0.0007039700000000 ] - [ 0.0001228500000000, -0.0010840500000000, -0.0002642700000000 ] - [ 0.0023313900000000, -0.0037609200000000, -0.0015011700000000 ] - [ 0.0000954100000000, -0.0012234600000000, -0.0002997200000000 ] - [ -0.0013968700000000, 0.0025443000000000, 0.0000514700000000 ] - [ -0.0011967200000000, 0.0019052900000000, -0.0005679400000000 ] - [ -0.0009149200000000, 0.0019945900000000, -0.0000897200000000 ] - [ -0.0021094600000000, 0.0031677300000000, 0.0005724600000000 ] - [ -0.0006429300000000, -0.0001252200000000, 0.0017067300000000 ] - [ -0.0003970900000000, -0.0001259800000000, 0.0009314100000000 ] - [ -0.0035208200000000, -0.0001990700000000, -0.0023189000000000 ] - [ -0.0006012400000000, -0.0001792800000000, 0.0009739900000000 ] - [ 0.0019319100000000, 0.0020090200000000, -0.0004518000000000 ] - [ 0.0003265900000000, 0.0004347000000000, 0.0004285500000000 ] - [ 0.0055309800000000, 0.0110907900000000, 0.0030114500000000 ] - [ 0.0000244500000000, 0.0002117300000000, 0.0004605900000000 ] - [ 0.0005528400000000, 0.0186167400000000, -0.0121928100000000 ] - [ -0.0010445400000000, -0.0009199200000000, 0.0009177600000000 ] - [ 0.0010109500000000, 0.0013915900000000, 0.0024006000000000 ] - [ -0.0005485500000000, -0.0003117300000000, 0.0008491800000000 ] - [ -0.0504363700000000, 0.0679995100000000, 0.0202622100000000 ] - [ -0.0017234300000000, 0.0016321200000000, -0.0000785300000000 ] - [ -0.0002703800000000, 0.0003114200000000, -0.0003791000000000 ] - [ -0.0012329600000000, 0.0012489100000000, -0.0001982000000000 ] - [ -0.0004370600000000, 0.0010806800000000, -0.0012231100000000 ] - [ -0.0023006400000000, 0.0066721000000000, -0.0017393800000000 ] - [ 0.0008364500000000, -0.0008073600000000, -0.0002575300000000 ] - [ 0.0007512800000000, -0.0007927500000000, -0.0002657000000000 ] - [ 0.0013971900000000, 0.0019263900000000, 0.0014565700000000 ] - [ -0.0004380600000000, -0.0003202700000000, 0.0009050900000000 ] - [ 0.0046726400000000, 0.0097934300000000, -0.0027646400000000 ] - [ -0.0009323000000000, -0.0003594600000000, 0.0012009800000000 ] - [ 0.0002009000000000, -0.0001988800000000, 0.0035247700000000 ] - [ -0.0005270800000000, 0.0009492000000000, -0.0012926300000000 ] - [ 0.0004947200000000, 0.0000657000000000, -0.0019136500000000 ] - [ -0.0004679600000000, 0.0008782400000000, -0.0009457300000000 ] - [ -0.0016241600000000, -0.0028855200000000, 0.0014087500000000 ] - [ -0.0007718700000000, -0.0053674800000000, -0.0003086200000000 ] - [ -0.0002605800000000, -0.0005339700000000, 0.0007993500000000 ] - [ -0.0001009700000000, -0.0013681200000000, 0.0024638200000000 ] - [ -0.0005292700000000, 0.0013870000000000, 0.0007609000000000 ] - [ -0.0007009600000000, 0.0005742400000000, -0.0013362100000000 ] - [ -0.0000094800000000, 0.0006069500000000, -0.0014257600000000 ] - [ -0.0011326200000000, 0.0014597700000000, -0.0005298300000000 ] - [ -0.0008126200000000, 0.0006376400000000, -0.0012883500000000 ] - [ -0.0184493100000000, 0.0168170800000000, -0.0031746300000000 ] - [ -0.0000912500000000, -0.0000728000000000, -0.0008425500000000 ] - [ 0.0002464500000000, -0.0000816800000000, -0.0009841800000000 ]- atom: 57 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0045829500000000, 0.0040108500000000, -0.0008267300000000 ] - [ -0.0009139200000000, 0.0002662500000000, -0.0004511800000000 ] - [ 0.0002958700000000, 0.0001053400000000, -0.0002733300000000 ] - [ -0.0002992300000000, 0.0000664700000000, -0.0003286600000000 ] - [ 0.0002156900000000, -0.0002537400000000, 0.0005969900000000 ] - [ -0.0002905700000000, -0.0000724500000000, 0.0003007300000000 ] - [ 0.0018214000000000, -0.0024486300000000, 0.0004569400000000 ] - [ -0.0011357600000000, -0.0004323100000000, 0.0007473800000000 ] - [ 0.0014039400000000, -0.0024946500000000, -0.0030248400000000 ] - [ -0.0016286400000000, -0.0003412600000000, 0.0008883200000000 ] - [ 0.0023765700000000, -0.0049684400000000, 0.0061802600000000 ] - [ -0.0020638700000000, -0.0010882700000000, -0.0005448500000000 ] - [ -0.0132875700000000, 0.0229855500000000, 0.0062401000000000 ] - [ -0.0032293900000000, 0.0021459000000000, -0.0007886300000000 ] - [ 0.0008882500000000, 0.0006004400000000, -0.0003718800000000 ] - [ -0.0010322100000000, 0.0001634300000000, 0.0003773300000000 ] - [ 0.0417032900000000, -0.0508405100000000, 0.0471705700000000 ] - [ -0.0022247300000000, -0.0009903600000000, -0.0003840100000000 ] - [ 0.0009077600000000, -0.0003343400000000, 0.0011859500000000 ] - [ -0.0007679300000000, -0.0002302500000000, 0.0001290500000000 ] - [ -0.0001771300000000, 0.0022988000000000, 0.0024133300000000 ] - [ -0.0009652100000000, 0.0005336700000000, -0.0006875800000000 ] - [ 0.0011785000000000, 0.0039291400000000, -0.0031909700000000 ] - [ -0.0013230200000000, 0.0007789200000000, -0.0001210400000000 ] - [ -0.0006293600000000, 0.0021606800000000, 0.0003466600000000 ] - [ -0.0013360000000000, 0.0094159100000000, -0.0020069500000000 ] - [ -0.0004269900000000, 0.0014350000000000, 0.0004093300000000 ] - [ -0.0004313400000000, 0.0014609000000000, 0.0003906800000000 ] - [ 0.0000848400000000, -0.0000331700000000, 0.0001924300000000 ] - [ 0.0002101500000000, -0.0005254900000000, 0.0002536900000000 ] - [ 0.0003716000000000, -0.0007891100000000, 0.0003684500000000 ] - [ -0.0003005700000000, 0.0006407600000000, 0.0007902100000000 ] - [ 0.0010669300000000, -0.0025915100000000, 0.0027929000000000 ] - [ -0.0010829000000000, 0.0022169300000000, 0.0000330600000000 ] - [ -0.0006174500000000, 0.0008034400000000, -0.0010842300000000 ] - [ -0.0009964500000000, 0.0020682000000000, 0.0000153700000000 ] - [ 0.0001731600000000, 0.0009993600000000, -0.0004457800000000 ] - [ 0.0003562000000000, 0.0013120300000000, -0.0003725300000000 ] - [ -0.0021472900000000, -0.0028253000000000, -0.0013521800000000 ] - [ 0.0003947800000000, 0.0012602600000000, -0.0004829700000000 ] - [ 0.0008339200000000, 0.0006723200000000, -0.0008958100000000 ] - [ -0.0007428600000000, -0.0019958500000000, -0.0002843400000000 ] - [ 0.0066184100000000, 0.0091385800000000, -0.0028917100000000 ] - [ -0.0009988900000000, -0.0023980300000000, -0.0001964200000000 ] - [ 0.2100002600000000, -0.4155940600000000, -0.0848179000000000 ] - [ -0.0002122100000000, -0.0004087500000000, 0.0005740400000000 ] - [ 0.0010000800000000, -0.0024291100000000, 0.0002991000000000 ] - [ 0.0000825700000000, -0.0008592000000000, 0.0004841200000000 ] - [ -0.0025061300000000, -0.0050587200000000, 0.0007195800000000 ] - [ -0.0015560000000000, -0.0050777700000000, 0.0008303800000000 ] - [ -0.0008252100000000, -0.0016848100000000, -0.0002130200000000 ] - [ -0.0010755200000000, -0.0022277200000000, -0.0003427800000000 ] - [ 0.0101168400000000, 0.0181044000000000, 0.0051693400000000 ] - [ -0.0000083600000000, 0.0001512000000000, -0.0005119000000000 ] - [ 0.0013165200000000, 0.0028615100000000, -0.0000388400000000 ] - [ 0.0003181700000000, 0.0007657800000000, -0.0003112100000000 ] - [ -0.3206128700000000, 0.5479558800000000, 0.0364575000000000 ] - [ 0.0010526200000000, -0.0005362800000000, -0.0008264800000000 ] - [ -0.0010923900000000, 0.0009429000000000, -0.0011124600000000 ] - [ 0.0003784800000000, -0.0002762400000000, -0.0010687400000000 ] - [ -0.0076999000000000, -0.0127975200000000, -0.0032520100000000 ] - [ 0.0002776900000000, -0.0008695300000000, 0.0004364400000000 ] - [ -0.0015939700000000, -0.0027238100000000, -0.0000256100000000 ] - [ -0.0003296800000000, -0.0012469400000000, 0.0002192400000000 ] - [ 0.0037724700000000, 0.0034486000000000, -0.0008596000000000 ] - [ 0.0011196500000000, 0.0039483700000000, -0.0005967800000000 ] - [ 0.0008932200000000, 0.0017568600000000, 0.0002273200000000 ] - [ 0.0011727700000000, 0.0022461900000000, 0.0000601100000000 ] - [ -0.0005549600000000, -0.0006091100000000, 0.0002002900000000 ] - [ -0.0007838500000000, -0.0006309200000000, 0.0004058500000000 ] - [ 0.0006195700000000, 0.0017596300000000, 0.0009262400000000 ] - [ -0.0012023200000000, 0.0004782300000000, 0.0007899900000000 ] - [ -0.0011137700000000, 0.0011836000000000, -0.0010733400000000 ] - [ 0.0014877000000000, -0.0021900800000000, -0.0000977800000000 ] - [ -0.0007662800000000, 0.0005532500000000, 0.0010993500000000 ] - [ 0.0015159200000000, -0.0020550000000000, -0.0000538500000000 ] - [ -0.0001925000000000, 0.0007037000000000, -0.0004187100000000 ] - [ -0.0004012500000000, 0.0013593900000000, 0.0002147600000000 ] - [ -0.0006841900000000, 0.0012673600000000, -0.0002669300000000 ] - [ 0.0005171200000000, 0.0000916900000000, -0.0009355600000000 ] - [ 0.0003478800000000, -0.0000302800000000, 0.0002426900000000 ] - [ 0.0000973700000000, -0.0000300300000000, 0.0010374800000000 ] - [ 0.0032583700000000, 0.0000418300000000, 0.0043319600000000 ] - [ 0.0003195000000000, 0.0000555600000000, 0.0009913900000000 ] - [ -0.0002976100000000, -0.0002788900000000, 0.0010639100000000 ] - [ 0.0013300000000000, 0.0013178500000000, 0.0001716300000000 ] - [ -0.0039310100000000, -0.0093924100000000, -0.0023669400000000 ] - [ 0.0016339500000000, 0.0015395500000000, 0.0001472200000000 ] - [ -0.0008080800000000, -0.0182823400000000, 0.0139988200000000 ] - [ 0.0008717300000000, 0.0013228500000000, 0.0010073100000000 ] - [ -0.0012149000000000, -0.0010250300000000, -0.0004852600000000 ] - [ 0.0003675800000000, 0.0007130500000000, 0.0010841100000000 ] - [ 0.0500225300000000, -0.0674836700000000, -0.0214062300000000 ] - [ 0.0000934000000000, 0.0000976700000000, -0.0005302000000000 ] - [ -0.0013833800000000, 0.0014419000000000, -0.0002286200000000 ] - [ -0.0004133000000000, 0.0004921500000000, -0.0004100000000000 ] - [ 0.0021072500000000, -0.0028512100000000, 0.0006324400000000 ] - [ 0.0039678800000000, -0.0084419900000000, 0.0011348200000000 ] - [ 0.0008109100000000, -0.0009327000000000, -0.0003513100000000 ] - [ 0.0008952100000000, -0.0009533000000000, -0.0003390500000000 ] - [ -0.0011083900000000, -0.0017873700000000, 0.0004983900000000 ] - [ 0.0007450800000000, 0.0004781000000000, 0.0010584700000000 ] - [ -0.0043980600000000, -0.0097046100000000, 0.0047645100000000 ] - [ 0.0012517500000000, 0.0005327100000000, 0.0007595900000000 ] - [ -0.0000219900000000, 0.0006098700000000, -0.0055190500000000 ] - [ 0.0007348500000000, -0.0005771700000000, -0.0006291500000000 ] - [ -0.0003316400000000, 0.0003707400000000, -0.0000026100000000 ] - [ 0.0006671500000000, -0.0005069600000000, -0.0009891600000000 ] - [ 0.0018430800000000, 0.0025433900000000, 0.0005110800000000 ] - [ 0.0011305300000000, 0.0050280100000000, 0.0024015100000000 ] - [ 0.0004562400000000, 0.0001551600000000, 0.0011374000000000 ] - [ 0.0002877400000000, 0.0009827400000000, -0.0005385400000000 ] - [ 0.0003471400000000, -0.0017928200000000, -0.0027192100000000 ] - [ 0.0005155600000000, -0.0009515800000000, -0.0005906600000000 ] - [ -0.0001747700000000, -0.0010028400000000, -0.0004950900000000 ] - [ 0.0009465000000000, -0.0018511200000000, -0.0014058000000000 ] - [ 0.0011265000000000, -0.0008030000000000, -0.0006640500000000 ] - [ 0.0185827100000000, -0.0169850100000000, 0.0012377800000000 ] - [ 0.0004036000000000, -0.0000975000000000, -0.0011271700000000 ] - [ 0.0000559400000000, -0.0000797500000000, -0.0009776800000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0006316100000000, -0.0001120600000000, 0.0010424200000000 ] - [ 0.0000713800000000, -0.0000300000000000, -0.0001511600000000 ] - [ 0.0000346900000000, 0.0000050100000000, -0.0010774000000000 ] - [ -0.0000071500000000, -0.0000006600000000, -0.0006172400000000 ] - [ 0.0001315500000000, 0.0000003000000000, -0.0001327800000000 ] - [ -0.0001440900000000, 0.0000500100000000, -0.0000548700000000 ] - [ -0.0015973400000000, -0.0001032600000000, 0.0013187900000000 ] - [ 0.0004106300000000, -0.0000774400000000, 0.0009356700000000 ] - [ 0.0000426900000000, 0.0004696200000000, -0.0054022400000000 ] - [ 0.0001092500000000, 0.0000238600000000, -0.0004286600000000 ] - [ 0.0008058200000000, -0.0018690900000000, 0.0067028700000000 ] - [ -0.0000898100000000, 0.0001404200000000, 0.0006107500000000 ] - [ 0.0047945500000000, -0.0022045000000000, 0.0001672200000000 ] - [ -0.0020340600000000, -0.0014097900000000, 0.0021524500000000 ] - [ -0.0010230300000000, 0.0001845700000000, -0.0023821000000000 ] - [ 0.0007524400000000, 0.0001308100000000, -0.0017260400000000 ] - [ 0.0554023100000000, -0.0422077500000000, 0.0854114400000000 ] - [ 0.0001250900000000, 0.0001613300000000, 0.0008111900000000 ] - [ 0.0001881900000000, 0.0000469400000000, -0.0029638000000000 ] - [ -0.0000756300000000, -0.0000410900000000, -0.0004226400000000 ] - [ 0.0008554400000000, -0.0004333100000000, -0.0015992100000000 ] - [ -0.0006865800000000, -0.0000239800000000, -0.0010768600000000 ] - [ -0.0018397100000000, 0.0005790600000000, 0.0024210800000000 ] - [ 0.0015352500000000, 0.0001459500000000, 0.0000964800000000 ] - [ -0.0001427500000000, 0.0008628400000000, 0.0005298600000000 ] - [ -0.0006970200000000, 0.0010505400000000, -0.0003139700000000 ] - [ -0.0005100800000000, 0.0016294300000000, 0.0003206400000000 ] - [ -0.0004265900000000, 0.0015155400000000, 0.0004001900000000 ] - [ 0.0009936400000000, -0.0020187200000000, 0.0000926100000000 ] - [ 0.0002512600000000, -0.0005743900000000, 0.0004886600000000 ] - [ 0.0005398800000000, -0.0011811600000000, 0.0002558400000000 ] - [ 0.0012108800000000, -0.0031145200000000, -0.0003462800000000 ] - [ -0.0002047100000000, 0.0005417500000000, 0.0002072300000000 ] - [ -0.0008949000000000, 0.0017963800000000, 0.0000716800000000 ] - [ -0.0038365600000000, 0.0081545600000000, -0.0008793300000000 ] - [ -0.0003371000000000, 0.0008951400000000, 0.0003145100000000 ] - [ 0.0004372400000000, 0.0014430600000000, -0.0003667900000000 ] - [ -0.0002476300000000, 0.0002645600000000, -0.0007166200000000 ] - [ 0.0008861400000000, 0.0024093700000000, -0.0002036000000000 ] - [ 0.0023661800000000, 0.0059843600000000, 0.0009683800000000 ] - [ 0.0000746500000000, -0.0005357700000000, -0.0006495600000000 ] - [ -0.0004167600000000, -0.0014093200000000, -0.0003771400000000 ] - [ -0.0033397800000000, -0.0056624200000000, 0.0009007300000000 ] - [ -0.0003065800000000, -0.0012870000000000, -0.0004528000000000 ] - [ -0.0395698300000000, 0.0722524300000000, 0.0728173100000000 ] - [ 0.0002728100000000, -0.0011608900000000, 0.0004516100000000 ] - [ 0.0005806300000000, -0.0017750600000000, 0.0002938200000000 ] - [ 0.0004722900000000, -0.0015597200000000, 0.0003430600000000 ] - [ -0.0004043500000000, -0.0008577900000000, -0.0003113900000000 ] - [ -0.0053511800000000, -0.0137469100000000, 0.0040468800000000 ] - [ -0.0007496500000000, -0.0015773700000000, -0.0001367300000000 ] - [ 0.0004545800000000, 0.0006129200000000, -0.0003407400000000 ] - [ 0.0058394000000000, 0.0086847900000000, 0.0032663100000000 ] - [ 0.0006318600000000, 0.0013245300000000, -0.0001930900000000 ] - [ -0.0002929900000000, -0.0007650900000000, -0.0002503600000000 ] - [ 0.0006473100000000, 0.0013978200000000, -0.0001926800000000 ] - [ -0.0201783300000000, -0.0349783900000000, -0.1678094000000000 ] - [ -0.0001454500000000, -0.0000662400000000, -0.0013153100000000 ] - [ -0.0001639300000000, 0.0002115300000000, 0.0003621000000000 ] - [ -0.0001622000000000, 0.0001704400000000, -0.0006627100000000 ] - [ -0.0042884300000000, -0.0063151500000000, -0.0017717100000000 ] - [ -0.0006163400000000, -0.0015500100000000, 0.0001054200000000 ] - [ 0.0000070100000000, -0.0002854400000000, 0.0007205400000000 ] - [ -0.0009419200000000, -0.0016786700000000, 0.0003084400000000 ] - [ 0.0001786100000000, 0.0012661300000000, 0.0002294300000000 ] - [ 0.0043119900000000, 0.0084736800000000, -0.0024548600000000 ] - [ 0.0011056100000000, 0.0017788600000000, 0.0003347000000000 ] - [ -0.0000783200000000, 0.0003063000000000, 0.0007046300000000 ] - [ -0.0008937200000000, -0.0008848700000000, 0.0004019900000000 ] - [ -0.0002586500000000, -0.0000965000000000, 0.0012060300000000 ] - [ -0.0008334500000000, -0.0015577900000000, 0.0001065300000000 ] - [ -0.0052758200000000, -0.0041364300000000, 0.0001633200000000 ] - [ 0.0003542800000000, -0.0011775600000000, 0.0004759500000000 ] - [ 0.0010492500000000, -0.0019192300000000, -0.0000366600000000 ] - [ 0.0043877900000000, -0.0062195100000000, 0.0053882000000000 ] - [ 0.0005072400000000, -0.0013416300000000, -0.0003020100000000 ] - [ -0.0011670900000000, 0.0020831600000000, -0.0000041200000000 ] - [ -0.0001926000000000, 0.0010307300000000, 0.0001675900000000 ] - [ -0.0003765400000000, 0.0015160700000000, -0.0001921700000000 ] - [ -0.0037622600000000, 0.0041557300000000, -0.0001072700000000 ] - [ -0.0003868700000000, -0.0001367900000000, 0.0016860200000000 ] - [ 0.0003575800000000, 0.0006512900000000, 0.0016877600000000 ] - [ -0.0006896700000000, -0.0000962700000000, -0.0006675600000000 ] - [ -0.0018773800000000, -0.0034161800000000, -0.0006570600000000 ] - [ 0.0002995600000000, 0.0002140800000000, 0.0010489800000000 ] - [ 0.0008615400000000, 0.0008625000000000, 0.0003840000000000 ] - [ 0.0032614700000000, 0.0068231100000000, 0.0001726400000000 ] - [ 0.0006934700000000, 0.0008033000000000, 0.0002374500000000 ] - [ 0.0010634800000000, -0.0126138400000000, 0.0058887700000000 ] - [ -0.0000629900000000, 0.0002420900000000, 0.0008507300000000 ] - [ 0.0010788700000000, 0.0018959600000000, 0.0039362700000000 ] - [ -0.0001254600000000, 0.0001310800000000, 0.0010963100000000 ] - [ -0.0082548600000000, 0.0135217600000000, -0.0200602400000000 ] - [ -0.0006190800000000, 0.0006916400000000, -0.0006139100000000 ] - [ -0.0009605700000000, 0.0011340100000000, 0.0001745600000000 ] - [ -0.0009683300000000, 0.0010310300000000, -0.0000869700000000 ] - [ 0.0003886400000000, -0.0003982100000000, -0.0007373200000000 ] - [ 0.0006981100000000, 0.0001540300000000, -0.0006880700000000 ] - [ 0.0010585700000000, -0.0011163700000000, -0.0000408700000000 ] - [ 0.0008528300000000, -0.0010041700000000, -0.0000069900000000 ] - [ -0.0002305300000000, -0.0003921400000000, 0.0018702600000000 ] - [ 0.0003054900000000, 0.0001573000000000, 0.0014700400000000 ] - [ 0.0022082900000000, 0.0038702300000000, -0.0016209900000000 ] - [ -0.0002462100000000, -0.0001369700000000, 0.0003402300000000 ] - [ -0.0008227200000000, 0.0011427800000000, -0.0003686700000000 ] - [ 0.0005722600000000, 0.0000384700000000, -0.0007157100000000 ] - [ 0.0033331000000000, -0.0052486000000000, -0.0002047100000000 ] - [ -0.0004077900000000, 0.0005676300000000, -0.0008143400000000 ] - [ -0.0001742600000000, -0.0006416400000000, 0.0009179400000000 ] - [ 0.0151039300000000, 0.0048638300000000, 0.0100867700000000 ] - [ 0.0002444300000000, 0.0000080700000000, 0.0010669500000000 ] - [ -0.0008452300000000, -0.0019640200000000, 0.0035723000000000 ] - [ -0.0006736900000000, 0.0003049700000000, -0.0004197800000000 ] - [ 0.0005205300000000, -0.0007352400000000, -0.0010299100000000 ] - [ 0.0003632300000000, -0.0005909500000000, -0.0010802800000000 ] - [ -0.0011481600000000, 0.0015070200000000, -0.0004157800000000 ] - [ 0.0000790500000000, 0.0002332200000000, -0.0014054300000000 ] - [ -0.0027224300000000, 0.0021434800000000, -0.0042145500000000 ] - [ 0.0002156100000000, -0.0002279900000000, -0.0006454900000000 ] - [ 0.0000288800000000, -0.0000775700000000, 0.0003144200000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0005940100000000, 0.0000957300000000, -0.0018168400000000 ] - [ -0.0000653900000000, 0.0000284000000000, -0.0006214800000000 ] - [ -0.0000381500000000, -0.0000048100000000, 0.0003043700000000 ] - [ 0.0000100000000000, 0.0000001900000000, -0.0001598100000000 ] - [ -0.0001343400000000, 0.0000007000000000, 0.0009037000000000 ] - [ 0.0001451600000000, -0.0000498900000000, 0.0008288500000000 ] - [ 0.0016213200000000, 0.0001179300000000, -0.0005267200000000 ] - [ -0.0004038400000000, 0.0000791400000000, -0.0001606100000000 ] - [ -0.0000480800000000, -0.0004729000000000, 0.0056601700000000 ] - [ -0.0001027600000000, -0.0000310100000000, 0.0006510700000000 ] - [ -0.0010943100000000, 0.0020695400000000, -0.0058940600000000 ] - [ 0.0001094600000000, -0.0001344300000000, -0.0003706900000000 ] - [ -0.0046858300000000, 0.0020539300000000, -0.0004345300000000 ] - [ 0.0020662400000000, 0.0013975100000000, -0.0023765100000000 ] - [ 0.0010149800000000, -0.0001902600000000, 0.0021470700000000 ] - [ -0.0007348800000000, -0.0001343500000000, 0.0014849400000000 ] - [ -0.0581391500000000, 0.0445271100000000, -0.0867698600000000 ] - [ -0.0001087100000000, -0.0001557900000000, -0.0004787600000000 ] - [ -0.0001941400000000, -0.0000447600000000, 0.0032754300000000 ] - [ 0.0000791300000000, 0.0000416600000000, 0.0007462200000000 ] - [ -0.0008533900000000, 0.0004193300000000, 0.0012588900000000 ] - [ 0.0006940300000000, 0.0000236300000000, 0.0007598500000000 ] - [ 0.0018388000000000, -0.0005856000000000, -0.0027145700000000 ] - [ -0.0015233800000000, -0.0001495500000000, -0.0004211500000000 ] - [ -0.0006294500000000, 0.0019097700000000, 0.0002650300000000 ] - [ -0.0000976000000000, 0.0017291200000000, 0.0011055800000000 ] - [ -0.0002715400000000, 0.0011639900000000, 0.0004659700000000 ] - [ -0.0003602600000000, 0.0012836000000000, 0.0003861500000000 ] - [ 0.0002563500000000, -0.0006744600000000, 0.0003066000000000 ] - [ 0.0009958000000000, -0.0021078400000000, -0.0000860400000000 ] - [ 0.0007115600000000, -0.0015129100000000, 0.0001427600000000 ] - [ 0.0000421000000000, 0.0004113700000000, 0.0007420900000000 ] - [ -0.0010650800000000, 0.0021875500000000, 0.0001724600000000 ] - [ -0.0003469000000000, 0.0008786600000000, 0.0003302400000000 ] - [ 0.0025758500000000, -0.0054337400000000, 0.0012851400000000 ] - [ -0.0009135000000000, 0.0017945200000000, 0.0000857600000000 ] - [ 0.0003465600000000, 0.0013552100000000, -0.0004206300000000 ] - [ 0.0010306700000000, 0.0025339800000000, -0.0000683800000000 ] - [ -0.0000880700000000, 0.0004133200000000, -0.0005768600000000 ] - [ -0.0015790400000000, -0.0031713300000000, -0.0017539600000000 ] - [ -0.0008651200000000, -0.0022729200000000, -0.0001337000000000 ] - [ -0.0003608200000000, -0.0013775800000000, -0.0004128300000000 ] - [ 0.0025300800000000, 0.0028286300000000, -0.0016846000000000 ] - [ -0.0004705700000000, -0.0014981100000000, -0.0003355400000000 ] - [ 0.0393166500000000, -0.0731210000000000, -0.0699787900000000 ] - [ 0.0005161300000000, -0.0016441500000000, 0.0003358200000000 ] - [ 0.0001973200000000, -0.0010124900000000, 0.0004943300000000 ] - [ 0.0003159400000000, -0.0012464200000000, 0.0004411100000000 ] - [ -0.0008399300000000, -0.0018200000000000, -0.0000899300000000 ] - [ 0.0041219100000000, 0.0111683900000000, -0.0044961900000000 ] - [ -0.0004985300000000, -0.0011095900000000, -0.0002632700000000 ] - [ -0.0017019500000000, -0.0032931400000000, -0.0000606900000000 ] - [ -0.0046548600000000, -0.0060741700000000, -0.0037007800000000 ] - [ 0.0006267700000000, 0.0013814900000000, -0.0002021600000000 ] - [ 0.0015354400000000, 0.0034375500000000, -0.0001506300000000 ] - [ 0.0006035800000000, 0.0012968100000000, -0.0002060700000000 ] - [ 0.0243090300000000, 0.0304834500000000, 0.1649304100000000 ] - [ -0.0001631500000000, 0.0002285900000000, -0.0006460200000000 ] - [ -0.0001285700000000, -0.0000630400000000, -0.0023243900000000 ] - [ -0.0001396500000000, -0.0000136300000000, -0.0013055300000000 ] - [ 0.0027230600000000, 0.0031081900000000, 0.0021607300000000 ] - [ -0.0010007400000000, -0.0017361200000000, 0.0002546800000000 ] - [ -0.0016101700000000, -0.0029877300000000, -0.0003566600000000 ] - [ -0.0006776000000000, -0.0016095500000000, 0.0000514300000000 ] - [ 0.0014106500000000, 0.0020025700000000, 0.0001397800000000 ] - [ -0.0027163100000000, -0.0052518000000000, 0.0028386200000000 ] - [ 0.0005087500000000, 0.0015031900000000, 0.0000261900000000 ] - [ 0.0016878400000000, 0.0029847700000000, -0.0003444900000000 ] - [ -0.0007722800000000, -0.0008851700000000, 0.0001960800000000 ] - [ -0.0014064500000000, -0.0016706300000000, -0.0006062300000000 ] - [ -0.0008416400000000, -0.0002223200000000, 0.0004904600000000 ] - [ 0.0035961000000000, 0.0023622200000000, 0.0004324400000000 ] - [ 0.0012744300000000, -0.0021330400000000, -0.0008337600000000 ] - [ 0.0005577000000000, -0.0013607100000000, -0.0003273400000000 ] - [ -0.0027450500000000, 0.0029153200000000, -0.0056840200000000 ] - [ 0.0010983000000000, -0.0019347400000000, -0.0000595200000000 ] - [ -0.0004514800000000, 0.0012112700000000, -0.0003551200000000 ] - [ -0.0014197400000000, 0.0022556600000000, -0.0005290400000000 ] - [ -0.0012373500000000, 0.0017631100000000, -0.0001703000000000 ] - [ 0.0021214800000000, -0.0008498500000000, -0.0002526000000000 ] - [ 0.0000839500000000, -0.0000214400000000, 0.0002829200000000 ] - [ -0.0006594000000000, -0.0008064700000000, 0.0002799100000000 ] - [ 0.0003682400000000, -0.0000650100000000, 0.0026068100000000 ] - [ 0.0015742100000000, 0.0032497600000000, 0.0026186900000000 ] - [ 0.0013708900000000, 0.0015614700000000, -0.0004518800000000 ] - [ 0.0007982400000000, 0.0009005800000000, 0.0002146300000000 ] - [ -0.0015683200000000, -0.0050091000000000, 0.0004214100000000 ] - [ 0.0009637900000000, 0.0009580600000000, 0.0003640100000000 ] - [ -0.0012485100000000, 0.0132477800000000, -0.0040347200000000 ] - [ -0.0001242900000000, 0.0001599400000000, 0.0010893000000000 ] - [ -0.0012509600000000, -0.0014811900000000, -0.0019763300000000 ] - [ -0.0000594300000000, 0.0002741700000000, 0.0008415000000000 ] - [ 0.0065637100000000, -0.0117071900000000, 0.0195897000000000 ] - [ -0.0010514300000000, 0.0010822300000000, 0.0000180400000000 ] - [ -0.0006969800000000, 0.0006293100000000, -0.0007733500000000 ] - [ -0.0006995600000000, 0.0007350600000000, -0.0005119500000000 ] - [ 0.0012642600000000, -0.0013622700000000, 0.0001355700000000 ] - [ 0.0009654800000000, -0.0018865100000000, 0.0000822600000000 ] - [ 0.0006029000000000, -0.0006429900000000, -0.0005591600000000 ] - [ 0.0008071800000000, -0.0007609200000000, -0.0005908600000000 ] - [ 0.0005378800000000, 0.0005568900000000, 0.0000994300000000 ] - [ -0.0000129300000000, -0.0000063400000000, 0.0004935200000000 ] - [ -0.0018997100000000, -0.0036740100000000, 0.0035576900000000 ] - [ 0.0005339700000000, 0.0002857600000000, 0.0016239200000000 ] - [ 0.0010107000000000, -0.0007498600000000, -0.0015403700000000 ] - [ -0.0003946700000000, 0.0003724000000000, -0.0012286200000000 ] - [ -0.0031361500000000, 0.0056353600000000, -0.0017444800000000 ] - [ 0.0005829300000000, -0.0001566400000000, -0.0011270700000000 ] - [ 0.0003434000000000, 0.0002140700000000, 0.0010300500000000 ] - [ -0.0151914000000000, -0.0053577000000000, -0.0082967900000000 ] - [ -0.0000625000000000, -0.0004109500000000, 0.0008743700000000 ] - [ 0.0010250000000000, 0.0015501900000000, -0.0016219600000000 ] - [ 0.0004846700000000, -0.0006975500000000, -0.0015107100000000 ] - [ -0.0007047700000000, 0.0003325500000000, -0.0009147200000000 ] - [ -0.0005426500000000, 0.0001837900000000, -0.0008677900000000 ] - [ 0.0009558100000000, -0.0019012500000000, -0.0015202200000000 ] - [ 0.0002055100000000, -0.0003812900000000, -0.0005514700000000 ] - [ 0.0029087000000000, -0.0022540500000000, 0.0022602500000000 ] - [ 0.0000806100000000, 0.0000736600000000, -0.0013212700000000 ] - [ 0.0002681800000000, -0.0000758900000000, -0.0022790400000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0028085400000000, -0.0012839300000000, -0.0012089400000000 ] - [ -0.0009974500000000, -0.0000503800000000, -0.0006446800000000 ] - [ 0.0002870100000000, 0.0000007700000000, -0.0005946800000000 ] - [ -0.0003181000000000, -0.0000082500000000, -0.0002950700000000 ] - [ 0.0006824000000000, 0.0001550000000000, 0.0005585200000000 ] - [ -0.0005237400000000, -0.0000678400000000, 0.0001691000000000 ] - [ 0.0006809300000000, 0.0005229400000000, 0.0000402700000000 ] - [ -0.0007176800000000, -0.0001388000000000, 0.0006279900000000 ] - [ -0.0009817300000000, -0.0035242500000000, -0.0089925700000000 ] - [ -0.0024842500000000, 0.0004509800000000, 0.0013754000000000 ] - [ 0.0018694400000000, 0.0005002700000000, 0.0018047200000000 ] - [ -0.0018556100000000, -0.0002030600000000, -0.0010500600000000 ] - [ 0.0179623600000000, 0.0069366200000000, 0.0037926500000000 ] - [ -0.0040108600000000, 0.0004570000000000, 0.0002620600000000 ] - [ 0.0011307200000000, -0.0002164800000000, -0.0004116600000000 ] - [ -0.0010914800000000, 0.0001552100000000, -0.0003985300000000 ] - [ -0.0108870200000000, -0.0143175700000000, 0.0152582500000000 ] - [ -0.0030977000000000, 0.0000546700000000, 0.0003013800000000 ] - [ 0.0007276800000000, 0.0000472900000000, -0.0004985600000000 ] - [ -0.0007829200000000, 0.0000427200000000, 0.0001343600000000 ] - [ 0.0023272100000000, -0.0023615300000000, 0.0036483200000000 ] - [ -0.0018820000000000, 0.0006909100000000, -0.0009551300000000 ] - [ 0.0009476100000000, -0.0003450900000000, -0.0023307300000000 ] - [ -0.0013826800000000, -0.0001150700000000, 0.0003164400000000 ] - [ -0.0025451400000000, 0.0055542800000000, -0.0004133700000000 ] - [ -0.0014967900000000, 0.0028603000000000, 0.0003568400000000 ] - [ -0.0004518800000000, 0.0014646100000000, 0.0004691300000000 ] - [ -0.0006307800000000, 0.0018516300000000, 0.0003780200000000 ] - [ -0.0017112800000000, 0.0033294200000000, 0.0011543500000000 ] - [ -0.0004665200000000, 0.0006815100000000, 0.0006668700000000 ] - [ 0.0006729700000000, -0.0013828400000000, 0.0001788300000000 ] - [ 0.0003198500000000, -0.0007904500000000, 0.0003582000000000 ] - [ 0.0024400700000000, -0.0040341200000000, 0.0012930500000000 ] - [ -0.0012712400000000, 0.0025588700000000, -0.0000660100000000 ] - [ 0.0001004100000000, -0.0000317000000000, 0.0005756200000000 ] - [ -0.0010064800000000, 0.0020850800000000, 0.0000232200000000 ] - [ 0.0003135800000000, 0.0013023300000000, -0.0004580500000000 ] - [ -0.0000271400000000, 0.0006131800000000, -0.0005779400000000 ] - [ -0.0005398500000000, -0.0003970300000000, -0.0004279900000000 ] - [ 0.0002483900000000, 0.0012511500000000, -0.0003651700000000 ] - [ 0.0011812800000000, 0.0012785000000000, -0.0006380700000000 ] - [ -0.0009881100000000, -0.0024079800000000, -0.0001862500000000 ] - [ 0.0018854000000000, 0.0021983100000000, -0.0011755000000000 ] - [ -0.0010256900000000, -0.0025096500000000, -0.0001840900000000 ] - [ 0.0039343300000000, -0.0073130100000000, -0.0014078800000000 ] - [ -0.0003537200000000, -0.0001029900000000, 0.0006550400000000 ] - [ 0.0009948900000000, -0.0025238000000000, 0.0003121800000000 ] - [ 0.0000454800000000, -0.0007867600000000, 0.0004797600000000 ] - [ -0.0012894800000000, -0.0037484800000000, 0.0002167700000000 ] - [ -0.0014309200000000, -0.0038156200000000, 0.0004148100000000 ] - [ -0.0006603400000000, -0.0013633100000000, -0.0002383600000000 ] - [ -0.0006058800000000, -0.0013346900000000, -0.0002083200000000 ] - [ 0.2070517100000000, 0.3013817300000000, 0.0683703500000000 ] - [ -0.0002037800000000, -0.0001867800000000, -0.0005805500000000 ] - [ 0.0009844200000000, 0.0020194200000000, -0.0001233000000000 ] - [ 0.0002904100000000, 0.0007028500000000, -0.0003368800000000 ] - [ -0.0030808000000000, 0.0070121700000000, -0.0045073300000000 ] - [ 0.0012605100000000, -0.0009760000000000, -0.0007935300000000 ] - [ -0.0010897000000000, 0.0008862400000000, -0.0001770000000000 ] - [ 0.0004429400000000, -0.0003742900000000, -0.0011218300000000 ] - [ -0.2290581700000000, -0.3568031500000000, -0.0828059600000000 ] - [ 0.0005136000000000, -0.0006220100000000, 0.0004048200000000 ] - [ -0.0013027800000000, -0.0020752400000000, 0.0001695700000000 ] - [ -0.0003255400000000, -0.0012228900000000, 0.0002811500000000 ] - [ 0.0050455200000000, 0.0051073100000000, -0.0013506700000000 ] - [ 0.0025107700000000, 0.0034953700000000, -0.0003828600000000 ] - [ 0.0007311100000000, 0.0016281200000000, 0.0002187900000000 ] - [ 0.0008915100000000, 0.0016637100000000, 0.0002074600000000 ] - [ -0.0007133700000000, -0.0008314800000000, 0.0001662600000000 ] - [ -0.0000307100000000, 0.0001221300000000, 0.0007809200000000 ] - [ 0.0000505700000000, 0.0003938900000000, 0.0006753100000000 ] - [ -0.0008107100000000, -0.0008336300000000, -0.0000224000000000 ] - [ -0.0021846300000000, 0.0026496300000000, -0.0000468700000000 ] - [ 0.0017940200000000, -0.0024836500000000, -0.0000398600000000 ] - [ -0.0001105000000000, -0.0008516100000000, -0.0005166400000000 ] - [ 0.0014548700000000, -0.0021297400000000, -0.0000161200000000 ] - [ 0.0007178100000000, -0.0011219200000000, -0.0009737100000000 ] - [ 0.0007233600000000, 0.0005136700000000, 0.0003550100000000 ] - [ -0.0007001200000000, 0.0016212300000000, 0.0000680500000000 ] - [ -0.0006977100000000, 0.0013772800000000, -0.0005277700000000 ] - [ -0.0004503600000000, 0.0003017000000000, 0.0003726900000000 ] - [ 0.0006098300000000, 0.0005126000000000, 0.0013463300000000 ] - [ 0.0005465900000000, 0.0012236700000000, 0.0039451700000000 ] - [ 0.0006396500000000, 0.0000238600000000, 0.0005592600000000 ] - [ -0.0009954900000000, -0.0010180000000000, 0.0012006600000000 ] - [ 0.0016373800000000, 0.0015582000000000, 0.0000655100000000 ] - [ -0.0011554800000000, -0.0011339200000000, 0.0004067000000000 ] - [ 0.0016463200000000, 0.0015815300000000, 0.0002285900000000 ] - [ 0.0051198200000000, 0.0511754700000000, 0.0097620500000000 ] - [ 0.0012280600000000, 0.0014076900000000, 0.0008513700000000 ] - [ -0.0006601100000000, -0.0004484100000000, 0.0010011800000000 ] - [ 0.0003837200000000, 0.0006749100000000, 0.0011384200000000 ] - [ -0.0056144800000000, 0.0058559800000000, 0.0013763500000000 ] - [ 0.0003097200000000, -0.0000798300000000, -0.0006107300000000 ] - [ -0.0015003600000000, 0.0016489500000000, -0.0001425000000000 ] - [ -0.0003661200000000, 0.0004596200000000, -0.0003652900000000 ] - [ 0.0042793900000000, -0.0035562500000000, 0.0012293800000000 ] - [ 0.0025687400000000, -0.0018936400000000, -0.0003325000000000 ] - [ 0.0007397500000000, -0.0008488600000000, -0.0004167000000000 ] - [ 0.0011271100000000, -0.0012507600000000, -0.0001439700000000 ] - [ -0.0018481700000000, -0.0018098500000000, 0.0005278300000000 ] - [ 0.0011212000000000, 0.0007776200000000, 0.0012346000000000 ] - [ -0.0020113500000000, -0.0014668900000000, 0.0045672900000000 ] - [ 0.0012407200000000, 0.0008060000000000, 0.0006934200000000 ] - [ -0.0028967400000000, 0.0053950000000000, -0.0042452100000000 ] - [ 0.0011489000000000, -0.0008699000000000, -0.0006756900000000 ] - [ -0.0007843800000000, 0.0014075300000000, -0.0004825900000000 ] - [ 0.0007114800000000, -0.0004381700000000, -0.0009999600000000 ] - [ 0.0018288800000000, 0.0022499500000000, 0.0003346300000000 ] - [ 0.0025263800000000, 0.0038141500000000, 0.0006160900000000 ] - [ 0.0003239200000000, -0.0001227900000000, 0.0011692000000000 ] - [ -0.0000406400000000, -0.0001444000000000, 0.0009551600000000 ] - [ 0.0034721200000000, -0.0010307200000000, -0.0059084800000000 ] - [ 0.0013074800000000, -0.0018241300000000, -0.0009753400000000 ] - [ -0.0001785600000000, -0.0001964100000000, -0.0003824800000000 ] - [ 0.0003752600000000, -0.0005572700000000, -0.0010844200000000 ] - [ 0.0024662000000000, -0.0030622100000000, -0.0003681400000000 ] - [ 0.0022722200000000, -0.0003988200000000, -0.0045258900000000 ] - [ 0.0004453300000000, -0.0001856500000000, -0.0012891900000000 ] - [ 0.0002253700000000, -0.0004687700000000, -0.0001017800000000 ]- atom: 61 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0028525400000000, 0.0013594500000000, 0.0005063300000000 ] - [ 0.0009877600000000, 0.0000493800000000, -0.0001256400000000 ] - [ -0.0002856300000000, 0.0000013200000000, -0.0001725300000000 ] - [ 0.0003167200000000, 0.0000056000000000, -0.0004758200000000 ] - [ -0.0006763100000000, -0.0001557300000000, 0.0002073200000000 ] - [ 0.0005147700000000, 0.0000668400000000, 0.0005986600000000 ] - [ -0.0006760600000000, -0.0005211700000000, 0.0007302700000000 ] - [ 0.0007140200000000, 0.0001396400000000, 0.0001404600000000 ] - [ 0.0009793600000000, 0.0034670600000000, 0.0091591000000000 ] - [ 0.0024593400000000, -0.0004546500000000, -0.0011190600000000 ] - [ -0.0018475100000000, -0.0005114700000000, -0.0015537300000000 ] - [ 0.0018417200000000, 0.0002057100000000, 0.0012805600000000 ] - [ -0.0174045300000000, -0.0063625900000000, -0.0038384600000000 ] - [ 0.0039908500000000, -0.0004624200000000, -0.0005040900000000 ] - [ -0.0011211900000000, 0.0002130200000000, 0.0001535800000000 ] - [ 0.0010920400000000, -0.0001572100000000, 0.0001493100000000 ] - [ 0.0107979900000000, 0.0141008300000000, -0.0147730800000000 ] - [ 0.0030712700000000, -0.0000555300000000, -0.0000079500000000 ] - [ -0.0007250600000000, -0.0000446500000000, 0.0007799900000000 ] - [ 0.0007760900000000, -0.0000486500000000, 0.0001601400000000 ] - [ -0.0023045400000000, 0.0023559700000000, -0.0039134500000000 ] - [ 0.0018722000000000, -0.0006856000000000, 0.0006622600000000 ] - [ -0.0009356900000000, 0.0003479700000000, 0.0020088400000000 ] - [ 0.0013746400000000, 0.0001223100000000, -0.0006137900000000 ] - [ 0.0017192100000000, -0.0026797400000000, 0.0011797700000000 ] - [ 0.0006663500000000, 0.0000285000000000, 0.0004034400000000 ] - [ -0.0003522100000000, 0.0013640400000000, 0.0003040300000000 ] - [ -0.0001738100000000, 0.0009761800000000, 0.0003970600000000 ] - [ 0.0029404800000000, -0.0059569000000000, -0.0007328800000000 ] - [ 0.0016937000000000, -0.0033082400000000, -0.0002366900000000 ] - [ 0.0005707600000000, -0.0012837800000000, 0.0002384300000000 ] - [ 0.0009240900000000, -0.0018796900000000, 0.0000574300000000 ] - [ -0.0036556200000000, 0.0066474700000000, -0.0008643000000000 ] - [ 0.0000184700000000, 0.0001289700000000, 0.0004778900000000 ] - [ -0.0013417500000000, 0.0026955500000000, -0.0001587800000000 ] - [ -0.0002386400000000, 0.0005816000000000, 0.0003943300000000 ] - [ 0.0004896300000000, 0.0015271000000000, -0.0003151600000000 ] - [ 0.0008259300000000, 0.0022068600000000, -0.0001962800000000 ] - [ 0.0013243400000000, 0.0031922600000000, -0.0003490800000000 ] - [ 0.0005474900000000, 0.0015621400000000, -0.0004135100000000 ] - [ -0.0019661100000000, -0.0040724200000000, -0.0001422800000000 ] - [ 0.0001736900000000, -0.0004392800000000, -0.0005830700000000 ] - [ -0.0026605400000000, -0.0049720400000000, 0.0003969300000000 ] - [ 0.0002187000000000, -0.0003228900000000, -0.0005875000000000 ] - [ -0.0030787400000000, 0.0043987300000000, 0.0021592000000000 ] - [ 0.0011547900000000, -0.0027216400000000, 0.0001186500000000 ] - [ -0.0001863400000000, -0.0003144400000000, 0.0004609200000000 ] - [ 0.0007488700000000, -0.0020252300000000, 0.0002971600000000 ] - [ 0.0000346300000000, 0.0010579600000000, -0.0006277600000000 ] - [ 0.0001543800000000, 0.0010898000000000, -0.0008144500000000 ] - [ -0.0005808200000000, -0.0012989700000000, -0.0001796200000000 ] - [ -0.0006386200000000, -0.0013310300000000, -0.0002087000000000 ] - [ -0.2043539800000000, -0.3066775100000000, -0.0706729000000000 ] - [ 0.0014440900000000, 0.0028489100000000, 0.0001623200000000 ] - [ 0.0002607400000000, 0.0006500200000000, -0.0002937600000000 ] - [ 0.0009541800000000, 0.0019705800000000, -0.0000766700000000 ] - [ 0.0027360900000000, -0.0067485400000000, 0.0025146000000000 ] - [ -0.0015596000000000, 0.0011508100000000, -0.0011704900000000 ] - [ 0.0007722300000000, -0.0006983000000000, -0.0017815700000000 ] - [ -0.0007515600000000, 0.0005555300000000, -0.0008492600000000 ] - [ 0.2249882200000000, 0.3609551400000000, 0.0848052200000000 ] - [ -0.0021034100000000, -0.0026393300000000, -0.0000563900000000 ] - [ -0.0003004600000000, -0.0011979100000000, 0.0001806000000000 ] - [ -0.0012721500000000, -0.0020375800000000, 0.0000692700000000 ] - [ -0.0034115000000000, -0.0018146800000000, 0.0016864600000000 ] - [ -0.0008917000000000, -0.0001917800000000, 0.0007191500000000 ] - [ 0.0008707900000000, 0.0016421700000000, 0.0001302800000000 ] - [ 0.0007056600000000, 0.0016041300000000, 0.0001436600000000 ] - [ -0.0009415200000000, -0.0009224100000000, 0.0004394300000000 ] - [ -0.0016175800000000, -0.0018641200000000, -0.0001678700000000 ] - [ -0.0016947900000000, -0.0021313000000000, -0.0000605500000000 ] - [ -0.0008408000000000, -0.0009099000000000, 0.0006284700000000 ] - [ 0.0037516100000000, -0.0058697800000000, -0.0003034500000000 ] - [ -0.0001841600000000, -0.0007914100000000, -0.0003073700000000 ] - [ 0.0017050400000000, -0.0024093500000000, 0.0001673000000000 ] - [ 0.0001456600000000, -0.0011381800000000, -0.0003316000000000 ] - [ -0.0023077800000000, 0.0043684700000000, 0.0006189900000000 ] - [ -0.0023015200000000, 0.0027384600000000, -0.0006944700000000 ] - [ -0.0008981600000000, 0.0016439500000000, -0.0004126400000000 ] - [ -0.0008986400000000, 0.0018824800000000, 0.0001744200000000 ] - [ 0.0001337100000000, -0.0004879400000000, 0.0015901000000000 ] - [ -0.0009142100000000, -0.0006896000000000, 0.0006251300000000 ] - [ -0.0008525700000000, -0.0013976900000000, -0.0019460200000000 ] - [ -0.0009517900000000, -0.0002046900000000, 0.0014092000000000 ] - [ 0.0026341900000000, 0.0027539300000000, -0.0005757300000000 ] - [ 0.0000283600000000, 0.0002068800000000, 0.0005378100000000 ] - [ 0.0027908900000000, 0.0028645200000000, 0.0001955100000000 ] - [ 0.0000103200000000, 0.0001716600000000, 0.0003815100000000 ] - [ -0.0047918000000000, -0.0508510200000000, -0.0079010800000000 ] - [ -0.0014198900000000, -0.0010523500000000, 0.0010582500000000 ] - [ 0.0004474700000000, 0.0007817100000000, 0.0009143600000000 ] - [ -0.0005776000000000, -0.0003140800000000, 0.0007796900000000 ] - [ 0.0039169500000000, -0.0040420200000000, -0.0019640000000000 ] - [ -0.0019573500000000, 0.0018301400000000, 0.0000016400000000 ] - [ -0.0001581900000000, 0.0001107100000000, -0.0004632800000000 ] - [ -0.0012828700000000, 0.0012848300000000, -0.0002451700000000 ] - [ -0.0025915300000000, 0.0017731100000000, -0.0018203400000000 ] - [ -0.0009018200000000, 0.0001056600000000, -0.0002693600000000 ] - [ 0.0009116700000000, -0.0008989600000000, -0.0001923100000000 ] - [ 0.0005278800000000, -0.0005047600000000, -0.0004612600000000 ] - [ 0.0021416900000000, 0.0019720000000000, 0.0014407800000000 ] - [ -0.0008057900000000, -0.0005925300000000, 0.0007333900000000 ] - [ 0.0023005500000000, 0.0016254000000000, -0.0025712900000000 ] - [ -0.0009229600000000, -0.0006180100000000, 0.0012735800000000 ] - [ 0.0030763200000000, -0.0050062200000000, 0.0022954100000000 ] - [ -0.0009371500000000, 0.0012097600000000, -0.0012378400000000 ] - [ 0.0009784000000000, -0.0010471700000000, -0.0014301000000000 ] - [ -0.0005033400000000, 0.0007755400000000, -0.0009139400000000 ] - [ -0.0016057700000000, -0.0025694000000000, 0.0015699100000000 ] - [ -0.0023060100000000, -0.0041091500000000, 0.0012869000000000 ] - [ -0.0001180700000000, -0.0002192300000000, 0.0007509600000000 ] - [ 0.0002435200000000, -0.0001974800000000, 0.0009603500000000 ] - [ -0.0036418700000000, 0.0006819200000000, 0.0039384700000000 ] - [ -0.0015019500000000, 0.0014653200000000, -0.0009448200000000 ] - [ -0.0000233000000000, -0.0001520200000000, -0.0015291700000000 ] - [ -0.0005727700000000, 0.0001996800000000, -0.0008300300000000 ] - [ -0.0021372100000000, 0.0028549900000000, -0.0015910800000000 ] - [ -0.0019152400000000, 0.0002040200000000, 0.0025083000000000 ] - [ -0.0001358100000000, 0.0000049900000000, -0.0006814500000000 ] - [ 0.0000878700000000, 0.0002826500000000, -0.0018584800000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004942900000000, 0.0009363700000000, 0.0002803200000000 ] - [ -0.0008096600000000, 0.0000354800000000, -0.0005218700000000 ] - [ 0.0003260000000000, -0.0000098700000000, -0.0003206000000000 ] - [ -0.0002963600000000, 0.0000135400000000, -0.0003598000000000 ] - [ 0.0006542200000000, -0.0000222500000000, 0.0002768300000000 ] - [ -0.0005565200000000, -0.0000995000000000, 0.0000988800000000 ] - [ 0.0005089300000000, 0.0001812900000000, 0.0005662000000000 ] - [ -0.0006122500000000, -0.0001746400000000, 0.0006714300000000 ] - [ -0.0019417500000000, -0.0063956300000000, -0.0144478700000000 ] - [ -0.0019921500000000, 0.0001825200000000, 0.0009958200000000 ] - [ 0.0020498200000000, 0.0004449200000000, 0.0016728600000000 ] - [ -0.0015973900000000, -0.0002756000000000, -0.0006248400000000 ] - [ 0.0067323200000000, 0.0046942300000000, 0.0022402800000000 ] - [ -0.0026539500000000, 0.0003773300000000, 0.0007682400000000 ] - [ 0.0009004600000000, -0.0002436700000000, -0.0006792700000000 ] - [ -0.0009191400000000, 0.0002207500000000, -0.0007097300000000 ] - [ -0.0153033100000000, -0.0280207800000000, 0.0276201400000000 ] - [ -0.0022076600000000, -0.0002286300000000, 0.0002047800000000 ] - [ 0.0007334000000000, 0.0000449200000000, -0.0010220700000000 ] - [ -0.0007057700000000, -0.0000002000000000, -0.0000044800000000 ] - [ 0.0000253600000000, -0.0007281300000000, 0.0039345900000000 ] - [ -0.0016318500000000, 0.0007326400000000, -0.0008826200000000 ] - [ -0.0002318900000000, -0.0009942600000000, -0.0026832000000000 ] - [ -0.0005769700000000, 0.0002750800000000, -0.0001165200000000 ] - [ -0.0015694600000000, 0.0036090300000000, -0.0000294600000000 ] - [ -0.0037987200000000, 0.0082726300000000, -0.0008611500000000 ] - [ -0.0004807200000000, 0.0015309100000000, 0.0004132100000000 ] - [ -0.0007888300000000, 0.0021437400000000, 0.0003840300000000 ] - [ -0.0009551600000000, 0.0024913900000000, 0.0007132400000000 ] - [ -0.0008949400000000, 0.0027646200000000, 0.0014694300000000 ] - [ 0.0003639000000000, -0.0007550100000000, 0.0003681200000000 ] - [ 0.0003271600000000, -0.0006987500000000, 0.0003255600000000 ] - [ 0.0040850000000000, -0.0074640700000000, 0.0022788100000000 ] - [ -0.0011298900000000, 0.0022612300000000, -0.0000045800000000 ] - [ 0.0000416000000000, -0.0000264800000000, 0.0005296600000000 ] - [ -0.0008281500000000, 0.0017382000000000, 0.0001163800000000 ] - [ 0.0001959600000000, 0.0010522400000000, -0.0004612400000000 ] - [ -0.0000896500000000, 0.0003060600000000, -0.0005939200000000 ] - [ -0.0006172900000000, -0.0005426300000000, -0.0004745700000000 ] - [ 0.0001976000000000, 0.0008021500000000, -0.0005066700000000 ] - [ 0.0014761400000000, 0.0023393000000000, -0.0005298000000000 ] - [ -0.0008843200000000, -0.0021930100000000, -0.0002270900000000 ] - [ 0.0019306800000000, 0.0034344400000000, -0.0018243500000000 ] - [ -0.0008279000000000, -0.0021485200000000, -0.0002577000000000 ] - [ 0.0070388400000000, -0.0119348900000000, -0.0025707100000000 ] - [ -0.0001978300000000, -0.0003932400000000, 0.0005874400000000 ] - [ 0.0011968100000000, -0.0029348300000000, 0.0003465200000000 ] - [ 0.0000904800000000, -0.0008694200000000, 0.0004640500000000 ] - [ -0.0013083000000000, -0.0033094900000000, 0.0001768300000000 ] - [ -0.0038830100000000, -0.0073788500000000, 0.0013765800000000 ] - [ -0.0006611900000000, -0.0013697400000000, -0.0002408600000000 ] - [ -0.0006028800000000, -0.0013249700000000, -0.0002463700000000 ] - [ 0.2962803700000000, 0.6537731200000000, 0.1359781500000000 ] - [ -0.0000220800000000, 0.0001441600000000, -0.0005005500000000 ] - [ 0.0009767200000000, 0.0019941100000000, -0.0001649700000000 ] - [ 0.0003063200000000, 0.0007289400000000, -0.0003421100000000 ] - [ -0.0049695400000000, 0.0112288300000000, -0.0057069700000000 ] - [ 0.0009147400000000, -0.0006582100000000, -0.0009071800000000 ] - [ -0.0013879000000000, 0.0011807400000000, 0.0003406600000000 ] - [ 0.0003727300000000, -0.0002857500000000, -0.0010403000000000 ] - [ -0.3474346800000000, -0.7221749100000000, -0.1610017400000000 ] - [ 0.0002122100000000, -0.0008940400000000, 0.0003025900000000 ] - [ -0.0012311000000000, -0.0020977600000000, 0.0002317900000000 ] - [ -0.0003849400000000, -0.0012788200000000, 0.0003024100000000 ] - [ 0.0042706700000000, 0.0046317800000000, -0.0011174900000000 ] - [ 0.0026400700000000, 0.0066772300000000, -0.0012743200000000 ] - [ 0.0007871600000000, 0.0016788100000000, 0.0002298300000000 ] - [ 0.0008213500000000, 0.0016882200000000, 0.0002751900000000 ] - [ -0.0006745600000000, -0.0007089000000000, 0.0002317300000000 ] - [ 0.0003607800000000, 0.0007332200000000, 0.0008934500000000 ] - [ 0.0000744100000000, 0.0004989100000000, 0.0006172700000000 ] - [ -0.0008871600000000, -0.0005248800000000, 0.0000821400000000 ] - [ -0.0034696300000000, 0.0049421600000000, -0.0002437000000000 ] - [ 0.0016405000000000, -0.0023191600000000, -0.0000522700000000 ] - [ 0.0000131800000000, -0.0008419800000000, -0.0004498300000000 ] - [ 0.0012903100000000, -0.0019614600000000, -0.0000685200000000 ] - [ 0.0003193700000000, -0.0007174900000000, -0.0007179200000000 ] - [ 0.0019498800000000, -0.0007122500000000, 0.0006888000000000 ] - [ -0.0005416100000000, 0.0013351300000000, -0.0001185600000000 ] - [ -0.0007819500000000, 0.0013363600000000, -0.0005537200000000 ] - [ -0.0000683900000000, 0.0001752200000000, 0.0003934000000000 ] - [ 0.0006325500000000, 0.0008222900000000, 0.0014387400000000 ] - [ 0.0008976300000000, 0.0014461000000000, 0.0035205700000000 ] - [ -0.0001627100000000, 0.0002717200000000, 0.0008810000000000 ] - [ -0.0011497100000000, -0.0019707000000000, 0.0015125500000000 ] - [ 0.0015319900000000, 0.0014563000000000, 0.0001288800000000 ] - [ -0.0009604200000000, -0.0019526000000000, 0.0004579100000000 ] - [ 0.0014347200000000, 0.0013810700000000, 0.0002254000000000 ] - [ 0.0488184900000000, 0.0731330300000000, 0.0162655300000000 ] - [ 0.0009068600000000, 0.0011567800000000, 0.0008812800000000 ] - [ -0.0007001000000000, -0.0004828100000000, 0.0012145800000000 ] - [ 0.0003256100000000, 0.0006187600000000, 0.0011591600000000 ] - [ -0.0049452600000000, 0.0098599300000000, 0.0025436700000000 ] - [ 0.0000349100000000, 0.0001667800000000, -0.0005909300000000 ] - [ -0.0015938500000000, 0.0019602900000000, -0.0001249200000000 ] - [ -0.0004437200000000, 0.0005480400000000, -0.0003195600000000 ] - [ 0.0029183000000000, -0.0033330900000000, 0.0006155700000000 ] - [ 0.0020649200000000, -0.0048558300000000, 0.0003481400000000 ] - [ 0.0008257800000000, -0.0009472000000000, -0.0003313100000000 ] - [ 0.0011991100000000, -0.0015036400000000, -0.0000900500000000 ] - [ -0.0017908500000000, -0.0026983200000000, 0.0005285100000000 ] - [ 0.0010047600000000, 0.0006492600000000, 0.0012804500000000 ] - [ -0.0002012100000000, -0.0020766500000000, 0.0055815800000000 ] - [ 0.0008825000000000, 0.0005148500000000, 0.0007074400000000 ] - [ -0.0014656400000000, 0.0081419800000000, -0.0060364700000000 ] - [ 0.0009845700000000, -0.0006998300000000, -0.0008100700000000 ] - [ -0.0005805600000000, 0.0014351000000000, -0.0003654100000000 ] - [ 0.0004392900000000, -0.0002476300000000, -0.0008425900000000 ] - [ 0.0015127900000000, 0.0019995500000000, 0.0004464700000000 ] - [ 0.0051729700000000, 0.0089673200000000, -0.0003209100000000 ] - [ 0.0003356900000000, -0.0000742900000000, 0.0011750500000000 ] - [ 0.0000009800000000, -0.0001018500000000, 0.0011585700000000 ] - [ 0.0024353400000000, -0.0020967200000000, -0.0042376000000000 ] - [ 0.0013470100000000, -0.0030549500000000, -0.0016152900000000 ] - [ 0.0003477200000000, -0.0005092700000000, -0.0001384900000000 ] - [ 0.0002481300000000, -0.0006647300000000, -0.0009438600000000 ] - [ 0.0016826700000000, -0.0018991300000000, -0.0006329000000000 ] - [ 0.0059879700000000, -0.0023552800000000, -0.0078460700000000 ] - [ 0.0004362900000000, -0.0002193300000000, -0.0011435500000000 ] - [ 0.0003931000000000, -0.0007045900000000, 0.0003327500000000 ]- atom: 61 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005893400000000, -0.0008636900000000, -0.0009623500000000 ] - [ 0.0008048500000000, -0.0000346800000000, -0.0002443100000000 ] - [ -0.0003295000000000, 0.0000125700000000, -0.0004418300000000 ] - [ 0.0002971400000000, -0.0000155400000000, -0.0004083400000000 ] - [ -0.0006531900000000, 0.0000183200000000, 0.0004870700000000 ] - [ 0.0005514900000000, 0.0000996300000000, 0.0006661000000000 ] - [ -0.0005068700000000, -0.0001870900000000, 0.0002024800000000 ] - [ 0.0006098900000000, 0.0001759000000000, 0.0000918500000000 ] - [ 0.0019554100000000, 0.0063998500000000, 0.0147539300000000 ] - [ 0.0019889900000000, -0.0001919900000000, -0.0007430700000000 ] - [ -0.0020458800000000, -0.0004622500000000, -0.0014193800000000 ] - [ 0.0015973100000000, 0.0002773900000000, 0.0008739300000000 ] - [ -0.0063102900000000, -0.0045368400000000, -0.0023576100000000 ] - [ 0.0026550500000000, -0.0003736600000000, -0.0010201600000000 ] - [ -0.0009003200000000, 0.0002435200000000, 0.0004218000000000 ] - [ 0.0009261400000000, -0.0002280100000000, 0.0004569400000000 ] - [ 0.0152992400000000, 0.0280518200000000, -0.0274031700000000 ] - [ 0.0022032200000000, 0.0002165100000000, 0.0000762200000000 ] - [ -0.0007347500000000, -0.0000464400000000, 0.0013168200000000 ] - [ 0.0007045200000000, -0.0000055600000000, 0.0003054000000000 ] - [ -0.0000167700000000, 0.0007346000000000, -0.0042190800000000 ] - [ 0.0016369100000000, -0.0007302100000000, 0.0005959700000000 ] - [ 0.0002453400000000, 0.0010094600000000, 0.0023804500000000 ] - [ 0.0005740900000000, -0.0002700000000000, -0.0001765200000000 ] - [ 0.0007989300000000, -0.0008457900000000, 0.0008125800000000 ] - [ 0.0030167200000000, -0.0055059200000000, 0.0016457400000000 ] - [ -0.0003008500000000, 0.0012551400000000, 0.0003650500000000 ] - [ 0.0000092100000000, 0.0006392200000000, 0.0003932100000000 ] - [ 0.0021681100000000, -0.0050849900000000, -0.0002839800000000 ] - [ 0.0021028200000000, -0.0053694900000000, -0.0010391100000000 ] - [ 0.0008540800000000, -0.0018586000000000, 0.0000638500000000 ] - [ 0.0008897000000000, -0.0019153800000000, 0.0001064600000000 ] - [ -0.0052939100000000, 0.0100709600000000, -0.0018510900000000 ] - [ -0.0000842100000000, 0.0003469500000000, 0.0004373500000000 ] - [ -0.0012548900000000, 0.0026325600000000, -0.0000958600000000 ] - [ -0.0003859400000000, 0.0008668000000000, 0.0003178200000000 ] - [ 0.0005819000000000, 0.0017304400000000, -0.0003167100000000 ] - [ 0.0008750400000000, 0.0024895500000000, -0.0001814800000000 ] - [ 0.0013811600000000, 0.0032978100000000, -0.0003067500000000 ] - [ 0.0005786500000000, 0.0019767000000000, -0.0002743700000000 ] - [ -0.0022421300000000, -0.0051017000000000, -0.0002591200000000 ] - [ 0.0001012800000000, -0.0005972100000000, -0.0005504000000000 ] - [ -0.0026756800000000, -0.0061628900000000, 0.0010515200000000 ] - [ 0.0000433200000000, -0.0006421600000000, -0.0005181700000000 ] - [ -0.0062555000000000, 0.0091425000000000, 0.0033498600000000 ] - [ 0.0009768100000000, -0.0023896700000000, 0.0001904500000000 ] - [ -0.0004188700000000, 0.0001548500000000, 0.0004316900000000 ] - [ 0.0006870700000000, -0.0019105400000000, 0.0003155700000000 ] - [ 0.0000915600000000, 0.0006981600000000, -0.0006094100000000 ] - [ 0.0026702500000000, 0.0047642100000000, -0.0018076700000000 ] - [ -0.0005513700000000, -0.0012326800000000, -0.0001942200000000 ] - [ -0.0006121800000000, -0.0012818400000000, -0.0001867700000000 ] - [ -0.3197798600000000, -0.6902214000000000, -0.1480504300000000 ] - [ 0.0012440700000000, 0.0024786900000000, 0.0000717000000000 ] - [ 0.0002335900000000, 0.0006050200000000, -0.0002697900000000 ] - [ 0.0009168200000000, 0.0018981100000000, -0.0000857900000000 ] - [ 0.0046589900000000, -0.0110497700000000, 0.0037448800000000 ] - [ -0.0012222000000000, 0.0008273300000000, -0.0010698600000000 ] - [ 0.0010792800000000, -0.0010065300000000, -0.0023269600000000 ] - [ -0.0006861700000000, 0.0004609600000000, -0.0009425100000000 ] - [ 0.3708598100000000, 0.7580260400000000, 0.1730564900000000 ] - [ -0.0018126100000000, -0.0023844800000000, 0.0000414400000000 ] - [ -0.0003652000000000, -0.0011735400000000, 0.0001164100000000 ] - [ -0.0012141900000000, -0.0019920200000000, 0.0000422300000000 ] - [ -0.0026463900000000, -0.0013400300000000, 0.0014520200000000 ] - [ -0.0010432900000000, -0.0034146800000000, 0.0016222900000000 ] - [ 0.0008098100000000, 0.0015920100000000, 0.0001164800000000 ] - [ 0.0007754300000000, 0.0015857800000000, 0.0000716300000000 ] - [ -0.0009891900000000, -0.0010647800000000, 0.0003714400000000 ] - [ -0.0020273900000000, -0.0025081000000000, -0.0002882500000000 ] - [ -0.0017236400000000, -0.0022471300000000, -0.0000056100000000 ] - [ -0.0007701800000000, -0.0012386000000000, 0.0005242100000000 ] - [ 0.0050609900000000, -0.0082044300000000, -0.0001028300000000 ] - [ -0.0000392400000000, -0.0009583400000000, -0.0002937400000000 ] - [ 0.0015834100000000, -0.0024270400000000, 0.0001030100000000 ] - [ 0.0003080100000000, -0.0013140900000000, -0.0002766800000000 ] - [ -0.0019192500000000, 0.0039871400000000, 0.0003726700000000 ] - [ -0.0035520900000000, 0.0039918100000000, -0.0010351800000000 ] - [ -0.0010580100000000, 0.0019383700000000, -0.0002258400000000 ] - [ -0.0008135400000000, 0.0019361000000000, 0.0002060400000000 ] - [ -0.0002429200000000, -0.0003488800000000, 0.0015849200000000 ] - [ -0.0009490300000000, -0.0010057400000000, 0.0005400400000000 ] - [ -0.0012040900000000, -0.0016131600000000, -0.0015158900000000 ] - [ -0.0001477800000000, -0.0004439500000000, 0.0011004400000000 ] - [ 0.0028108000000000, 0.0037428900000000, -0.0008944500000000 ] - [ 0.0001329300000000, 0.0003211500000000, 0.0004732500000000 ] - [ 0.0026031800000000, 0.0037001800000000, 0.0001285700000000 ] - [ 0.0002248300000000, 0.0003863200000000, 0.0003817600000000 ] - [ -0.0496729000000000, -0.0731228800000000, -0.0146328700000000 ] - [ -0.0011051800000000, -0.0007975700000000, 0.0010424600000000 ] - [ 0.0005005600000000, 0.0008425000000000, 0.0007137300000000 ] - [ -0.0005180200000000, -0.0002454600000000, 0.0007686300000000 ] - [ 0.0032778300000000, -0.0080790300000000, -0.0031442200000000 ] - [ -0.0016958200000000, 0.0016056900000000, -0.0000139700000000 ] - [ -0.0000641800000000, -0.0001953200000000, -0.0004821200000000 ] - [ -0.0012127000000000, 0.0012132400000000, -0.0002894300000000 ] - [ -0.0012632200000000, 0.0015553000000000, -0.0012188300000000 ] - [ -0.0003886200000000, 0.0030895300000000, -0.0009565000000000 ] - [ 0.0008314400000000, -0.0008157200000000, -0.0002757500000000 ] - [ 0.0004604400000000, -0.0002652400000000, -0.0005145900000000 ] - [ 0.0020970200000000, 0.0028684300000000, 0.0014535900000000 ] - [ -0.0006973800000000, -0.0004787200000000, 0.0006951500000000 ] - [ 0.0004912400000000, 0.0022182400000000, -0.0035762000000000 ] - [ -0.0005705800000000, -0.0003379300000000, 0.0012703600000000 ] - [ 0.0016623700000000, -0.0077651300000000, 0.0040867800000000 ] - [ -0.0007847500000000, 0.0010614200000000, -0.0011194400000000 ] - [ 0.0007753600000000, -0.0010692600000000, -0.0015640400000000 ] - [ -0.0002403600000000, 0.0006061800000000, -0.0010874800000000 ] - [ -0.0013031300000000, -0.0023397800000000, 0.0014805900000000 ] - [ -0.0049892500000000, -0.0093684300000000, 0.0022496100000000 ] - [ -0.0001405000000000, -0.0002924100000000, 0.0007576000000000 ] - [ 0.0001994900000000, -0.0002558800000000, 0.0007685700000000 ] - [ -0.0026367800000000, 0.0017197600000000, 0.0022948200000000 ] - [ -0.0015477400000000, 0.0027058500000000, -0.0003121700000000 ] - [ -0.0005431400000000, 0.0001420800000000, -0.0017888900000000 ] - [ -0.0004455000000000, 0.0002998000000000, -0.0009841000000000 ] - [ -0.0013790500000000, 0.0017374300000000, -0.0013406000000000 ] - [ -0.0056967900000000, 0.0022005100000000, 0.0058950900000000 ] - [ -0.0001258300000000, 0.0000445600000000, -0.0008353100000000 ] - [ -0.0000837800000000, 0.0005364300000000, -0.0023177700000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0007204700000000, 0.0009337900000000, 0.0021755900000000 ] - [ -0.0003023400000000, -0.0000173600000000, -0.0003222000000000 ] - [ -0.0001153000000000, 0.0000796300000000, -0.0008239600000000 ] - [ 0.0000167500000000, 0.0000047000000000, -0.0005185900000000 ] - [ 0.0003097400000000, -0.0001412900000000, 0.0000776800000000 ] - [ -0.0001584300000000, -0.0000325400000000, 0.0002816500000000 ] - [ -0.0001945400000000, 0.0005489400000000, 0.0003299600000000 ] - [ -0.0001119900000000, -0.0000362400000000, 0.0004750700000000 ] - [ -0.0016050800000000, -0.0017767600000000, -0.0028616600000000 ] - [ 0.0002579000000000, -0.0002307400000000, 0.0004952700000000 ] - [ 0.0016567100000000, 0.0011656900000000, -0.0000031700000000 ] - [ -0.0008050200000000, 0.0000565200000000, -0.0003317400000000 ] - [ 0.0020724500000000, 0.0005003000000000, 0.0078412200000000 ] - [ -0.0006084400000000, -0.0000054500000000, 0.0006917800000000 ] - [ 0.0003358200000000, -0.0000156400000000, -0.0018970900000000 ] - [ -0.0002194400000000, 0.0000556700000000, -0.0007019500000000 ] - [ -0.0039812900000000, -0.0063027300000000, 0.0078209400000000 ] - [ -0.0008289000000000, 0.0000944400000000, 0.0007345300000000 ] - [ 0.0000791600000000, 0.0001429300000000, -0.0008383400000000 ] - [ -0.0000522500000000, -0.0000744100000000, -0.0003128500000000 ] - [ 0.0020825200000000, 0.0009355900000000, -0.0010810700000000 ] - [ -0.0005994700000000, 0.0002702300000000, -0.0003380500000000 ] - [ -0.0022748700000000, -0.0023216800000000, -0.0023258500000000 ] - [ 0.0000906600000000, 0.0000932200000000, -0.0003010300000000 ] - [ -0.0010937300000000, 0.0028134100000000, 0.0001362600000000 ] - [ -0.0012734900000000, 0.0036446500000000, 0.0000112700000000 ] - [ -0.0003914500000000, 0.0013910100000000, 0.0003658400000000 ] - [ -0.0005423900000000, 0.0016600800000000, 0.0003352800000000 ] - [ 0.0013116900000000, -0.0029426100000000, -0.0001911600000000 ] - [ 0.0000706800000000, -0.0003041500000000, 0.0005030100000000 ] - [ 0.0003001300000000, -0.0006452500000000, 0.0003948200000000 ] - [ 0.0006967900000000, -0.0014489200000000, 0.0001485000000000 ] - [ -0.0009795400000000, 0.0016034700000000, 0.0001545000000000 ] - [ -0.0007477400000000, 0.0015554800000000, 0.0001496100000000 ] - [ -0.0003011200000000, 0.0007427800000000, 0.0003988400000000 ] - [ -0.0006838700000000, 0.0014707800000000, 0.0001709500000000 ] - [ 0.0006243100000000, 0.0017953000000000, -0.0002776200000000 ] - [ 0.0001982900000000, 0.0010615800000000, -0.0004616600000000 ] - [ 0.0001066400000000, 0.0007919000000000, -0.0005776300000000 ] - [ 0.0003819000000000, 0.0012424200000000, -0.0004375300000000 ] - [ 0.0005637400000000, 0.0000369200000000, -0.0012189400000000 ] - [ -0.0004816400000000, -0.0015346500000000, -0.0003668300000000 ] - [ 0.0004499200000000, 0.0004420300000000, -0.0012194200000000 ] - [ -0.0005176600000000, -0.0016258000000000, -0.0003524200000000 ] - [ 0.0024088700000000, -0.0044509500000000, -0.0006323700000000 ] - [ 0.0002137100000000, -0.0010928600000000, 0.0004557500000000 ] - [ 0.0005653800000000, -0.0017096600000000, 0.0003339000000000 ] - [ 0.0003704000000000, -0.0013695100000000, 0.0003933100000000 ] - [ -0.0007607800000000, -0.0021003800000000, -0.0000300500000000 ] - [ -0.0015714900000000, -0.0031210600000000, 0.0003393900000000 ] - [ -0.0005973500000000, -0.0012666400000000, -0.0002338200000000 ] - [ -0.0005500200000000, -0.0012072100000000, -0.0002295600000000 ] - [ 0.0700087500000000, 0.1410245300000000, 0.0839854400000000 ] - [ 0.0005114000000000, 0.0011412700000000, -0.0002486900000000 ] - [ 0.0005945100000000, 0.0012366000000000, -0.0003982100000000 ] - [ 0.0005224700000000, 0.0011508700000000, -0.0002435800000000 ] - [ -0.0016783300000000, 0.0035168200000000, -0.0029615000000000 ] - [ 0.0001986000000000, -0.0001769600000000, -0.0010573200000000 ] - [ -0.0002013000000000, 0.0002934200000000, -0.0004430400000000 ] - [ -0.0000961000000000, 0.0000454400000000, -0.0008574300000000 ] - [ -0.0852459200000000, -0.1699237400000000, -0.0797075000000000 ] - [ -0.0005726200000000, -0.0015101100000000, 0.0001284200000000 ] - [ -0.0008101800000000, -0.0015885800000000, 0.0006314900000000 ] - [ -0.0006981900000000, -0.0015124500000000, 0.0002760200000000 ] - [ 0.0023182400000000, 0.0029242500000000, -0.0005001300000000 ] - [ 0.0013601400000000, 0.0030985800000000, -0.0005345100000000 ] - [ 0.0007613900000000, 0.0015888200000000, 0.0003588800000000 ] - [ 0.0007720900000000, 0.0015451000000000, 0.0003164200000000 ] - [ -0.0010857200000000, -0.0010983300000000, 0.0002105100000000 ] - [ -0.0004585100000000, -0.0005037200000000, 0.0005208700000000 ] - [ -0.0004132600000000, -0.0004165500000000, 0.0004729700000000 ] - [ -0.0009841200000000, -0.0008420700000000, 0.0001909100000000 ] - [ 0.0009219500000000, -0.0015596500000000, 0.0001558700000000 ] - [ 0.0009384800000000, -0.0017634200000000, -0.0001980300000000 ] - [ 0.0004602400000000, -0.0013621300000000, -0.0002448900000000 ] - [ 0.0009643800000000, -0.0017495800000000, -0.0001143100000000 ] - [ -0.0013271000000000, 0.0025026400000000, -0.0000565000000000 ] - [ 0.0000006200000000, 0.0010906700000000, -0.0000524700000000 ] - [ -0.0004534300000000, 0.0012600000000000, -0.0001688800000000 ] - [ -0.0010480200000000, 0.0017003500000000, -0.0001701500000000 ] - [ -0.0006072700000000, -0.0004783600000000, 0.0013311500000000 ] - [ 0.0001620200000000, 0.0001558900000000, 0.0011623500000000 ] - [ 0.0004350000000000, 0.0006692700000000, 0.0010503400000000 ] - [ -0.0004193200000000, 0.0000042700000000, 0.0009698100000000 ] - [ 0.0004826100000000, 0.0006014600000000, 0.0012754100000000 ] - [ 0.0009099700000000, 0.0009636300000000, 0.0002864500000000 ] - [ 0.0001719200000000, -0.0003682500000000, 0.0016726400000000 ] - [ 0.0010236500000000, 0.0010135200000000, 0.0002846300000000 ] - [ 0.0139078700000000, 0.0268599900000000, -0.0172004000000000 ] - [ 0.0001305000000000, 0.0004142900000000, 0.0006502900000000 ] - [ -0.0002568200000000, 0.0000700800000000, 0.0014949700000000 ] - [ 0.0000112000000000, 0.0003009100000000, 0.0012115100000000 ] - [ -0.0019480800000000, 0.0036225200000000, 0.0000096300000000 ] - [ -0.0005654700000000, 0.0006383100000000, -0.0004308600000000 ] - [ -0.0010450100000000, 0.0010863300000000, -0.0000110800000000 ] - [ -0.0007862700000000, 0.0008576400000000, -0.0002453200000000 ] - [ 0.0020843100000000, -0.0016213900000000, -0.0002785000000000 ] - [ 0.0008963800000000, -0.0021165900000000, -0.0002637100000000 ] - [ 0.0007719100000000, -0.0008895800000000, -0.0000869400000000 ] - [ 0.0009954700000000, -0.0010654900000000, -0.0001435400000000 ] - [ -0.0007690700000000, -0.0008037400000000, 0.0016365500000000 ] - [ 0.0003561900000000, 0.0001660100000000, 0.0011296500000000 ] - [ 0.0028932100000000, 0.0014028300000000, 0.0065665600000000 ] - [ 0.0003004000000000, 0.0002047800000000, 0.0008623000000000 ] - [ -0.0012849200000000, -0.0009334600000000, -0.0012943500000000 ] - [ 0.0003420600000000, -0.0000300700000000, -0.0010337800000000 ] - [ 0.0000729600000000, 0.0010482300000000, -0.0001519100000000 ] - [ 0.0001466700000000, 0.0000699700000000, -0.0007967800000000 ] - [ 0.0005326500000000, 0.0006454000000000, 0.0005159800000000 ] - [ 0.0016360100000000, 0.0023763500000000, 0.0004002500000000 ] - [ 0.0001466600000000, -0.0001987900000000, 0.0012163200000000 ] - [ 0.0000293900000000, -0.0002610500000000, 0.0013482500000000 ] - [ -0.0025543300000000, -0.0001055300000000, -0.0009569700000000 ] - [ 0.0004531200000000, -0.0009491200000000, -0.0012084500000000 ] - [ 0.0007954700000000, -0.0004773500000000, 0.0000849800000000 ] - [ -0.0001520600000000, -0.0001345400000000, -0.0008077200000000 ] - [ 0.0009260000000000, -0.0011118100000000, -0.0009363100000000 ] - [ 0.0020560900000000, -0.0008506100000000, -0.0036451400000000 ] - [ 0.0000769300000000, -0.0000405600000000, -0.0008316300000000 ] - [ 0.0002875200000000, -0.0002064400000000, -0.0004556600000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0006421300000000, -0.0008781700000000, -0.0029045400000000 ] - [ 0.0002995300000000, 0.0000164700000000, -0.0004472800000000 ] - [ 0.0001153300000000, -0.0000805800000000, 0.0000571700000000 ] - [ -0.0000162500000000, -0.0000058000000000, -0.0002527300000000 ] - [ -0.0003092400000000, 0.0001427500000000, 0.0006899200000000 ] - [ 0.0001540700000000, 0.0000327800000000, 0.0004842800000000 ] - [ 0.0001907400000000, -0.0005418100000000, 0.0004435200000000 ] - [ 0.0001095800000000, 0.0000363500000000, 0.0002972300000000 ] - [ 0.0016068900000000, 0.0017465400000000, 0.0030099700000000 ] - [ -0.0002747800000000, 0.0002254800000000, -0.0002789100000000 ] - [ -0.0016303700000000, -0.0011647700000000, 0.0002337300000000 ] - [ 0.0007956300000000, -0.0000485900000000, 0.0005619200000000 ] - [ -0.0021290800000000, -0.0006106300000000, -0.0081473000000000 ] - [ 0.0006101600000000, -0.0000051500000000, -0.0009061300000000 ] - [ -0.0003381600000000, 0.0000039700000000, 0.0016682400000000 ] - [ 0.0002307100000000, -0.0000577200000000, 0.0004765300000000 ] - [ 0.0038731200000000, 0.0061471500000000, -0.0073510900000000 ] - [ 0.0008256000000000, -0.0000901000000000, -0.0004185100000000 ] - [ -0.0000741300000000, -0.0001396700000000, 0.0011474400000000 ] - [ 0.0000466000000000, 0.0000745000000000, 0.0006283900000000 ] - [ -0.0020982100000000, -0.0009555100000000, 0.0007796000000000 ] - [ 0.0005934400000000, -0.0002669300000000, 0.0000208600000000 ] - [ 0.0022569600000000, 0.0023030900000000, 0.0020071800000000 ] - [ -0.0000898800000000, -0.0000917600000000, -0.0000122300000000 ] - [ 0.0002967400000000, 0.0000038100000000, 0.0006449500000000 ] - [ 0.0004646900000000, -0.0007920500000000, 0.0007627000000000 ] - [ -0.0004028800000000, 0.0014202700000000, 0.0004138700000000 ] - [ -0.0002570400000000, 0.0011594500000000, 0.0004445000000000 ] - [ -0.0000610000000000, 0.0002619300000000, 0.0006009900000000 ] - [ 0.0011782600000000, -0.0023704500000000, -0.0000893500000000 ] - [ 0.0009576700000000, -0.0020554800000000, 0.0000105800000000 ] - [ 0.0005604500000000, -0.0012512100000000, 0.0002565000000000 ] - [ -0.0002549800000000, 0.0010625900000000, 0.0002596000000000 ] - [ -0.0005100100000000, 0.0011453400000000, 0.0002557700000000 ] - [ -0.0009558800000000, 0.0019589300000000, 0.0000061600000000 ] - [ -0.0005787400000000, 0.0012369200000000, 0.0002324700000000 ] - [ 0.0001698300000000, 0.0010190600000000, -0.0005028300000000 ] - [ 0.0005934600000000, 0.0017471600000000, -0.0003188900000000 ] - [ 0.0006846100000000, 0.0020157000000000, -0.0002049000000000 ] - [ 0.0004101400000000, 0.0015658300000000, -0.0003458200000000 ] - [ -0.0013599000000000, -0.0028467700000000, 0.0004497300000000 ] - [ -0.0003150700000000, -0.0012805200000000, -0.0004139700000000 ] - [ -0.0012441600000000, -0.0032589800000000, 0.0004564500000000 ] - [ -0.0002761100000000, -0.0011848900000000, -0.0004270700000000 ] - [ -0.0016002600000000, 0.0016174600000000, 0.0014056400000000 ] - [ 0.0005817800000000, -0.0017218500000000, 0.0003247000000000 ] - [ 0.0002332400000000, -0.0011114600000000, 0.0004452800000000 ] - [ 0.0004201700000000, -0.0014382500000000, 0.0003867500000000 ] - [ -0.0005011500000000, -0.0006007400000000, -0.0003735500000000 ] - [ 0.0002937300000000, 0.0003810100000000, -0.0007353900000000 ] - [ -0.0006569500000000, -0.0014240000000000, -0.0001734900000000 ] - [ -0.0007113400000000, -0.0014976500000000, -0.0001737100000000 ] - [ -0.0673503900000000, -0.1354859300000000, -0.0813036700000000 ] - [ 0.0007486700000000, 0.0015654100000000, -0.0001556400000000 ] - [ 0.0006690500000000, 0.0014746500000000, -0.0000054100000000 ] - [ 0.0007336300000000, 0.0015485200000000, -0.0001619700000000 ] - [ 0.0013632500000000, -0.0033206900000000, 0.0009777600000000 ] - [ -0.0005072300000000, 0.0003453100000000, -0.0009029700000000 ] - [ -0.0001193300000000, -0.0001138500000000, -0.0015107000000000 ] - [ -0.0002125000000000, 0.0001219000000000, -0.0011083400000000 ] - [ 0.0823306200000000, 0.1638049900000000, 0.0765903500000000 ] - [ -0.0010305600000000, -0.0017676200000000, 0.0002228800000000 ] - [ -0.0007958500000000, -0.0016960600000000, -0.0002784200000000 ] - [ -0.0009064300000000, -0.0017665800000000, 0.0000757900000000 ] - [ -0.0007288100000000, 0.0003455200000000, 0.0008561500000000 ] - [ 0.0002554000000000, 0.0002056100000000, 0.0008794800000000 ] - [ 0.0008422700000000, 0.0016901800000000, -0.0000066000000000 ] - [ 0.0008320100000000, 0.0017409900000000, 0.0000349000000000 ] - [ -0.0005684300000000, -0.0006530100000000, 0.0003928900000000 ] - [ -0.0011921800000000, -0.0012404700000000, 0.0000867700000000 ] - [ -0.0012391000000000, -0.0013326900000000, 0.0001326900000000 ] - [ -0.0006713100000000, -0.0009075400000000, 0.0004102500000000 ] - [ 0.0006605400000000, -0.0016926900000000, -0.0005070500000000 ] - [ 0.0006680400000000, -0.0015163400000000, -0.0001544400000000 ] - [ 0.0011408400000000, -0.0019128100000000, -0.0001092400000000 ] - [ 0.0006416200000000, -0.0015325600000000, -0.0002355600000000 ] - [ -0.0002720700000000, 0.0007677300000000, -0.0002984300000000 ] - [ -0.0015902100000000, 0.0021742300000000, -0.0002943600000000 ] - [ -0.0011504500000000, 0.0020173700000000, -0.0001817900000000 ] - [ -0.0005596500000000, 0.0015814800000000, -0.0001819000000000 ] - [ 0.0002946100000000, 0.0003050800000000, 0.0006258400000000 ] - [ -0.0004707900000000, -0.0003200100000000, 0.0008041400000000 ] - [ -0.0007428200000000, -0.0008333000000000, 0.0009023200000000 ] - [ 0.0001083100000000, -0.0001701300000000, 0.0009920800000000 ] - [ 0.0011644400000000, 0.0011374300000000, -0.0006746100000000 ] - [ 0.0007480700000000, 0.0007908900000000, 0.0003148000000000 ] - [ 0.0014835300000000, 0.0021154500000000, -0.0010441100000000 ] - [ 0.0006317500000000, 0.0007386400000000, 0.0003206800000000 ] - [ -0.0140254900000000, -0.0263739800000000, 0.0193691800000000 ] - [ -0.0003310400000000, -0.0000558200000000, 0.0012665700000000 ] - [ 0.0000511300000000, 0.0002856700000000, 0.0004299100000000 ] - [ -0.0002088700000000, 0.0000655200000000, 0.0007098700000000 ] - [ 0.0002866100000000, -0.0018589400000000, -0.0006114100000000 ] - [ -0.0010876200000000, 0.0011128500000000, -0.0001734500000000 ] - [ -0.0006123300000000, 0.0006715700000000, -0.0005927000000000 ] - [ -0.0008693400000000, 0.0008931600000000, -0.0003587800000000 ] - [ -0.0004295700000000, -0.0001218500000000, -0.0003253600000000 ] - [ 0.0007661500000000, 0.0003421700000000, -0.0003365000000000 ] - [ 0.0008821300000000, -0.0008591400000000, -0.0005172300000000 ] - [ 0.0006603700000000, -0.0006927600000000, -0.0004578400000000 ] - [ 0.0010818000000000, 0.0009726200000000, 0.0003204900000000 ] - [ -0.0000448100000000, 0.0000051300000000, 0.0008324500000000 ] - [ -0.0025293800000000, -0.0011889700000000, -0.0045101300000000 ] - [ 0.0000081800000000, -0.0000363700000000, 0.0010986100000000 ] - [ 0.0014895900000000, 0.0013456700000000, -0.0006395300000000 ] - [ -0.0001405400000000, 0.0003946300000000, -0.0008896600000000 ] - [ 0.0001284200000000, -0.0006772200000000, -0.0017649200000000 ] - [ 0.0000530600000000, 0.0002906300000000, -0.0011260300000000 ] - [ -0.0003308200000000, -0.0010110300000000, 0.0014033900000000 ] - [ -0.0014127900000000, -0.0026991600000000, 0.0015084300000000 ] - [ 0.0000510200000000, -0.0001694600000000, 0.0007128300000000 ] - [ 0.0001708400000000, -0.0000987000000000, 0.0005734400000000 ] - [ 0.0023887600000000, -0.0002573000000000, -0.0009791200000000 ] - [ -0.0006447800000000, 0.0005693600000000, -0.0007198300000000 ] - [ -0.0009859300000000, 0.0001143800000000, -0.0019982800000000 ] - [ -0.0000488000000000, -0.0002298800000000, -0.0011147500000000 ] - [ -0.0006157000000000, 0.0009400100000000, -0.0010208800000000 ] - [ -0.0017175700000000, 0.0006670700000000, 0.0016520000000000 ] - [ 0.0002359500000000, -0.0001332300000000, -0.0011320000000000 ] - [ 0.0000231000000000, 0.0000312300000000, -0.0014983100000000 ]- atom: 69 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003129000000000, 0.0000079800000000, -0.0003128200000000 ] - [ 0.0003055600000000, 0.0000708200000000, -0.0006881600000000 ] - [ -0.0008838600000000, 0.0000285300000000, -0.0005211400000000 ] - [ 0.0019502000000000, 0.0016324600000000, 0.0002582700000000 ] - [ 0.0035552300000000, -0.0019770000000000, 0.0008115800000000 ] - [ -0.0010454900000000, -0.0002060700000000, 0.0005418000000000 ] - [ 0.0002526300000000, -0.0000025900000000, 0.0002887400000000 ] - [ -0.0002640200000000, -0.0000325800000000, 0.0003002000000000 ] - [ -0.0037506700000000, -0.0000711400000000, 0.0006824900000000 ] - [ 0.0154077700000000, 0.0083724700000000, 0.0050903600000000 ] - [ -0.0010667500000000, -0.0000251800000000, -0.0003400300000000 ] - [ 0.0011275600000000, -0.0000919900000000, -0.0001534200000000 ] - [ 0.0017483800000000, 0.0003422900000000, 0.0020282500000000 ] - [ -0.0017776200000000, 0.0001299300000000, -0.0013003900000000 ] - [ -0.0017417300000000, -0.0025111900000000, -0.0086927600000000 ] - [ -0.0021609100000000, 0.0009071600000000, 0.0009706700000000 ] - [ -0.0010920900000000, -0.0001704600000000, 0.0005859500000000 ] - [ 0.0008569100000000, -0.0003747100000000, -0.0021038300000000 ] - [ -0.0020647700000000, 0.0003752800000000, -0.0005407400000000 ] - [ 0.0031469700000000, -0.0026406700000000, 0.0034059800000000 ] - [ -0.0149086500000000, -0.0113913300000000, 0.0146323100000000 ] - [ -0.0028000400000000, 0.0008193200000000, 0.0003557100000000 ] - [ 0.0006579300000000, 0.0000549000000000, -0.0009796100000000 ] - [ -0.0006970200000000, 0.0001145100000000, -0.0001698100000000 ] - [ 0.0004193200000000, 0.0000503900000000, 0.0007222000000000 ] - [ -0.0007779500000000, 0.0020756900000000, 0.0002637800000000 ] - [ 0.0029715100000000, -0.0034893200000000, 0.0013929300000000 ] - [ -0.0009973200000000, 0.0024620200000000, 0.0001972900000000 ] - [ 0.0037083300000000, -0.0073698000000000, -0.0016432700000000 ] - [ -0.0000110900000000, -0.0001208000000000, 0.0005108600000000 ] - [ 0.0011678500000000, -0.0024853700000000, 0.0000585800000000 ] - [ 0.0003304600000000, -0.0007831700000000, 0.0003029200000000 ] - [ -0.0016709500000000, 0.0031315700000000, -0.0001981500000000 ] - [ -0.0027244100000000, 0.0055674000000000, -0.0008545700000000 ] - [ -0.0008659000000000, 0.0018304500000000, 0.0001670100000000 ] - [ -0.0007075500000000, 0.0014500400000000, 0.0002649300000000 ] - [ 0.2489108700000000, 0.3348981000000000, 0.0646569700000000 ] - [ -0.0004053400000000, 0.0000499100000000, -0.0006642900000000 ] - [ 0.0007907300000000, 0.0020846400000000, -0.0003437600000000 ] - [ 0.0000607000000000, 0.0008222900000000, -0.0004919700000000 ] - [ -0.0014692600000000, -0.0036869500000000, 0.0001597600000000 ] - [ -0.0008950400000000, -0.0027645400000000, -0.0003384700000000 ] - [ -0.0004260600000000, -0.0014678700000000, -0.0003915700000000 ] - [ -0.0003958400000000, -0.0013780500000000, -0.0004418800000000 ] - [ 0.0001277400000000, -0.0009766900000000, 0.0004999900000000 ] - [ 0.0003871400000000, -0.0013938200000000, 0.0003799400000000 ] - [ -0.0006355000000000, 0.0005091700000000, 0.0008252800000000 ] - [ -0.0019965700000000, 0.0025957800000000, 0.0013075600000000 ] - [ 0.0012721500000000, 0.0017773900000000, -0.0012254200000000 ] - [ -0.0012034300000000, -0.0024243500000000, 0.0000298200000000 ] - [ 0.0006850600000000, 0.0011358200000000, -0.0004677900000000 ] - [ -0.0011613000000000, -0.0023388800000000, 0.0000525900000000 ] - [ 0.0004466400000000, 0.0010648600000000, -0.0002251600000000 ] - [ -0.0001894500000000, -0.0004247500000000, -0.0002248700000000 ] - [ 0.0001690400000000, 0.0003531200000000, -0.0004872200000000 ] - [ 0.0006745300000000, 0.0014157700000000, -0.0001988700000000 ] - [ 0.0002635000000000, -0.0001966200000000, -0.0010411200000000 ] - [ -0.0001439400000000, 0.0000316400000000, -0.0004058900000000 ] - [ 0.0014595000000000, -0.0013640700000000, -0.0009802900000000 ] - [ 0.0035508600000000, 0.0004774100000000, -0.0054404600000000 ] - [ -0.0006833400000000, -0.0014682500000000, -0.0000741800000000 ] - [ 0.0000014700000000, -0.0004302700000000, 0.0005533900000000 ] - [ 0.0000792300000000, -0.0007327400000000, 0.0005989800000000 ] - [ -0.0007847600000000, -0.0016932900000000, 0.0000278400000000 ] - [ -0.0010237700000000, -0.0003560500000000, 0.0005249000000000 ] - [ 0.0016047100000000, 0.0023314700000000, 0.0001032100000000 ] - [ -0.0011778800000000, -0.0001510200000000, 0.0008452700000000 ] - [ 0.0016197400000000, 0.0022426500000000, -0.0000121600000000 ] - [ -0.2684729200000000, -0.3925518600000000, -0.0815502900000000 ] - [ 0.0003214200000000, 0.0000384700000000, 0.0005184500000000 ] - [ -0.0012814500000000, -0.0012960300000000, 0.0003182600000000 ] - [ -0.0003947600000000, -0.0004720300000000, 0.0004157800000000 ] - [ 0.0025363400000000, -0.0028717500000000, -0.0001161500000000 ] - [ 0.0042461300000000, -0.0037204000000000, 0.0010753500000000 ] - [ 0.0010964200000000, -0.0019981800000000, -0.0000186000000000 ] - [ 0.0007119400000000, -0.0016272200000000, -0.0002393600000000 ] - [ -0.0055811100000000, 0.0057646500000000, 0.0009379900000000 ] - [ 0.0003388500000000, 0.0007603900000000, -0.0004462900000000 ] - [ -0.0014709300000000, 0.0023979200000000, 0.0000337500000000 ] - [ -0.0003389400000000, 0.0012494200000000, -0.0002277500000000 ] - [ 0.0085031500000000, 0.0500612900000000, 0.0083559100000000 ] - [ 0.0012723500000000, 0.0008315300000000, 0.0007637100000000 ] - [ -0.0008369200000000, -0.0006395200000000, 0.0011154100000000 ] - [ 0.0003748300000000, 0.0003278700000000, 0.0011155300000000 ] - [ 0.0025565300000000, 0.0026725000000000, -0.0002566600000000 ] - [ 0.0031325900000000, 0.0036355600000000, -0.0013680000000000 ] - [ 0.0009300900000000, 0.0009436100000000, 0.0003238600000000 ] - [ 0.0007285700000000, 0.0008237400000000, 0.0003983300000000 ] - [ 0.0004374300000000, 0.0004754000000000, 0.0006502500000000 ] - [ 0.0004110500000000, 0.0016932100000000, 0.0040673700000000 ] - [ 0.0006785000000000, 0.0009737000000000, 0.0013832400000000 ] - [ -0.0006553200000000, 0.0004580900000000, 0.0005042600000000 ] - [ -0.0007131000000000, 0.0006362100000000, -0.0005591200000000 ] - [ -0.0007110500000000, 0.0008509100000000, -0.0000941500000000 ] - [ 0.0005545400000000, -0.0001962700000000, 0.0001733300000000 ] - [ 0.0005459500000000, -0.0014275600000000, -0.0009571200000000 ] - [ -0.0000222300000000, -0.0000464600000000, -0.0006606300000000 ] - [ 0.0013848800000000, -0.0013714800000000, -0.0001218600000000 ] - [ -0.0018043300000000, 0.0036427600000000, 0.0002922100000000 ] - [ 0.0016809800000000, -0.0016173400000000, -0.0001752600000000 ] - [ 0.0032051700000000, 0.0032361900000000, 0.0008450300000000 ] - [ 0.0016344400000000, 0.0013501200000000, 0.0005396700000000 ] - [ 0.0000877900000000, 0.0001471200000000, 0.0010055900000000 ] - [ 0.0003550400000000, 0.0000659100000000, 0.0012125300000000 ] - [ 0.0021537100000000, -0.0010274700000000, -0.0043322800000000 ] - [ 0.0021344200000000, -0.0028418200000000, -0.0003589800000000 ] - [ 0.0001250200000000, -0.0002520700000000, -0.0000213200000000 ] - [ 0.0003479300000000, 0.0000620100000000, -0.0012131400000000 ] - [ -0.0016321600000000, -0.0017740900000000, 0.0041127800000000 ] - [ 0.0009284200000000, 0.0005725300000000, 0.0005762700000000 ] - [ -0.0016904400000000, -0.0021828100000000, 0.0006656400000000 ] - [ 0.0009263900000000, 0.0005632100000000, 0.0011816300000000 ] - [ -0.0012983000000000, 0.0065764000000000, -0.0045645000000000 ] - [ 0.0010003300000000, -0.0013748500000000, -0.0009282900000000 ] - [ -0.0008298000000000, 0.0006921600000000, 0.0000243800000000 ] - [ 0.0003524000000000, -0.0006906200000000, -0.0011285500000000 ] - [ -0.0009042500000000, 0.0010506600000000, -0.0004428700000000 ] - [ 0.0007801700000000, -0.0005774300000000, -0.0010123700000000 ] - [ -0.0039876900000000, 0.0046678900000000, -0.0034105500000000 ] - [ 0.0013548900000000, -0.0008858000000000, -0.0008466700000000 ]- atom: 69 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003079700000000, -0.0000056400000000, -0.0004620000000000 ] - [ -0.0003043900000000, -0.0000705200000000, -0.0000831800000000 ] - [ 0.0008790100000000, -0.0000287600000000, -0.0002488300000000 ] - [ -0.0019284200000000, -0.0016377400000000, -0.0010334500000000 ] - [ -0.0036578700000000, 0.0021038900000000, -0.0000675500000000 ] - [ 0.0010374200000000, 0.0002047800000000, 0.0002325300000000 ] - [ -0.0002540800000000, 0.0000028100000000, 0.0004821100000000 ] - [ 0.0002635700000000, 0.0000334300000000, 0.0004711200000000 ] - [ 0.0037403100000000, 0.0000636700000000, -0.0004760200000000 ] - [ -0.0152269700000000, -0.0079270000000000, -0.0047092000000000 ] - [ 0.0010687600000000, 0.0000147300000000, 0.0005384000000000 ] - [ -0.0011168400000000, 0.0001004100000000, 0.0003543800000000 ] - [ -0.0017239200000000, -0.0003562300000000, -0.0022178700000000 ] - [ 0.0017800400000000, -0.0001444200000000, 0.0010900400000000 ] - [ 0.0017350300000000, 0.0024740800000000, 0.0084244100000000 ] - [ 0.0021568500000000, -0.0009064400000000, -0.0011671100000000 ] - [ 0.0010872100000000, 0.0001691600000000, -0.0002501500000000 ] - [ -0.0008539600000000, 0.0003753000000000, 0.0024246100000000 ] - [ 0.0020536400000000, -0.0003741800000000, 0.0008707600000000 ] - [ -0.0031367300000000, 0.0026454000000000, -0.0030518000000000 ] - [ 0.0148089700000000, 0.0112457500000000, -0.0148212700000000 ] - [ 0.0027867100000000, -0.0008141000000000, -0.0006790500000000 ] - [ -0.0006556100000000, -0.0000539000000000, 0.0006390900000000 ] - [ 0.0006922600000000, -0.0001149000000000, -0.0001666300000000 ] - [ -0.0011657400000000, 0.0026826200000000, 0.0000866000000000 ] - [ -0.0000008100000000, 0.0007176000000000, 0.0005299400000000 ] - [ -0.0037219200000000, 0.0062387600000000, -0.0005923600000000 ] - [ 0.0002173500000000, 0.0003293000000000, 0.0005965000000000 ] - [ -0.0024064800000000, 0.0045837100000000, 0.0020178700000000 ] - [ 0.0012687200000000, -0.0025854000000000, -0.0001132900000000 ] - [ 0.0000958300000000, -0.0002326400000000, 0.0003374000000000 ] - [ 0.0009283700000000, -0.0019287500000000, 0.0000917000000000 ] - [ 0.0003886900000000, -0.0003637500000000, 0.0005779100000000 ] - [ 0.0014519400000000, -0.0028237800000000, 0.0012425200000000 ] - [ -0.0003961600000000, 0.0008860700000000, 0.0002267100000000 ] - [ -0.0005635700000000, 0.0012793400000000, 0.0001265000000000 ] - [ -0.2484325200000000, -0.3434224300000000, -0.0676759700000000 ] - [ 0.0011826300000000, 0.0027451900000000, -0.0001275900000000 ] - [ -0.0000080200000000, 0.0007173800000000, -0.0004483500000000 ] - [ 0.0007226000000000, 0.0019801600000000, -0.0003017000000000 ] - [ 0.0006769100000000, 0.0008696400000000, -0.0009455000000000 ] - [ 0.0001119700000000, -0.0000368000000000, -0.0004536600000000 ] - [ -0.0003534000000000, -0.0013253700000000, -0.0004028700000000 ] - [ -0.0003801000000000, -0.0014093500000000, -0.0003524300000000 ] - [ 0.0006402600000000, -0.0017988800000000, 0.0002979600000000 ] - [ 0.0003874600000000, -0.0013897800000000, 0.0004150900000000 ] - [ 0.0013992600000000, -0.0032685900000000, -0.0000231900000000 ] - [ 0.0027807800000000, -0.0053860200000000, -0.0005178600000000 ] - [ -0.0025325900000000, -0.0044832500000000, 0.0008300900000000 ] - [ -0.0000508100000000, -0.0002744600000000, -0.0004296900000000 ] - [ -0.0019366200000000, -0.0038293000000000, 0.0000690000000000 ] - [ -0.0001066900000000, -0.0003808900000000, -0.0004444100000000 ] - [ 0.0008219400000000, 0.0016664600000000, -0.0001651300000000 ] - [ 0.0014485300000000, 0.0031298800000000, -0.0001714200000000 ] - [ 0.0010923700000000, 0.0023565100000000, 0.0000923100000000 ] - [ 0.0005839700000000, 0.0012939400000000, -0.0001957000000000 ] - [ -0.0005499300000000, 0.0003315600000000, -0.0009208700000000 ] - [ -0.0001445500000000, 0.0001058500000000, -0.0015518100000000 ] - [ -0.0017466900000000, 0.0014922700000000, -0.0009880600000000 ] - [ -0.0038173300000000, -0.0003171300000000, 0.0034375600000000 ] - [ -0.0009227300000000, -0.0017993100000000, 0.0004347800000000 ] - [ -0.0015969200000000, -0.0028302000000000, -0.0001885700000000 ] - [ -0.0016764900000000, -0.0025358600000000, -0.0002346500000000 ] - [ -0.0008229700000000, -0.0015821400000000, 0.0003336100000000 ] - [ 0.0026151100000000, 0.0036141000000000, -0.0001655700000000 ] - [ 0.0000034900000000, 0.0009436400000000, 0.0002589300000000 ] - [ 0.0027749600000000, 0.0034149700000000, -0.0004723100000000 ] - [ -0.0000109200000000, 0.0010425600000000, 0.0003714600000000 ] - [ 0.2665124800000000, 0.4017668400000000, 0.0842574600000000 ] - [ -0.0019717000000000, -0.0017846300000000, 0.0000844000000000 ] - [ -0.0003735600000000, -0.0004549500000000, 0.0002883300000000 ] - [ -0.0012567700000000, -0.0012743700000000, 0.0001871800000000 ] - [ -0.0009266000000000, -0.0004275400000000, -0.0002363900000000 ] - [ -0.0026167800000000, 0.0004369000000000, -0.0014325500000000 ] - [ 0.0005092600000000, -0.0012753000000000, -0.0003432100000000 ] - [ 0.0008911200000000, -0.0016451100000000, -0.0001212900000000 ] - [ 0.0039456300000000, -0.0024471800000000, -0.0012883700000000 ] - [ -0.0019376800000000, 0.0025075900000000, 0.0000816700000000 ] - [ -0.0001364500000000, 0.0008785400000000, -0.0003931800000000 ] - [ -0.0012640200000000, 0.0020215200000000, -0.0001350700000000 ] - [ -0.0083111200000000, -0.0503842200000000, -0.0064649300000000 ] - [ -0.0015624000000000, -0.0009737300000000, 0.0011967800000000 ] - [ 0.0005308400000000, 0.0004844300000000, 0.0008480100000000 ] - [ -0.0006721600000000, -0.0004772800000000, 0.0008447600000000 ] - [ -0.0008955900000000, -0.0008964000000000, 0.0008557700000000 ] - [ -0.0014689900000000, -0.0018792800000000, 0.0019602400000000 ] - [ 0.0007281200000000, 0.0008155300000000, 0.0002776500000000 ] - [ 0.0009255300000000, 0.0009289000000000, 0.0002064000000000 ] - [ -0.0006184700000000, -0.0000724000000000, 0.0012799300000000 ] - [ -0.0005842500000000, -0.0012812400000000, -0.0021250700000000 ] - [ -0.0008584900000000, -0.0005710800000000, 0.0005520800000000 ] - [ 0.0004755300000000, -0.0000493200000000, 0.0014287200000000 ] - [ -0.0009417600000000, 0.0011157400000000, -0.0000440600000000 ] - [ -0.0009408600000000, 0.0009045000000000, -0.0005072100000000 ] - [ -0.0021916300000000, 0.0019368400000000, -0.0007706000000000 ] - [ -0.0021995700000000, 0.0031722400000000, 0.0003518000000000 ] - [ 0.0016676700000000, -0.0017027300000000, 0.0000567900000000 ] - [ 0.0002741900000000, -0.0003833100000000, -0.0004796100000000 ] - [ 0.0034370900000000, -0.0053592900000000, -0.0008974300000000 ] - [ -0.0000275600000000, -0.0001366000000000, -0.0004266900000000 ] - [ -0.0028772600000000, -0.0030443300000000, 0.0011096900000000 ] - [ -0.0013337200000000, -0.0012023900000000, 0.0014170200000000 ] - [ 0.0002079700000000, -0.0000018300000000, 0.0009562600000000 ] - [ -0.0000587000000000, 0.0000796400000000, 0.0007522700000000 ] - [ -0.0019427900000000, 0.0014137600000000, 0.0023613300000000 ] - [ -0.0019386500000000, 0.0032259300000000, -0.0015667400000000 ] - [ 0.0000614800000000, 0.0006493000000000, -0.0019069700000000 ] - [ -0.0001649000000000, 0.0003334500000000, -0.0007208400000000 ] - [ 0.0018038000000000, 0.0013578700000000, -0.0021607400000000 ] - [ -0.0007526900000000, -0.0009867600000000, 0.0013524900000000 ] - [ 0.0018595700000000, 0.0017628300000000, 0.0012728100000000 ] - [ -0.0007404800000000, -0.0009550900000000, 0.0007525900000000 ] - [ 0.0010979000000000, -0.0069161400000000, 0.0026172200000000 ] - [ -0.0011752600000000, 0.0009687200000000, -0.0010020000000000 ] - [ 0.0006436700000000, -0.0010858800000000, -0.0019512700000000 ] - [ -0.0005335000000000, 0.0002832700000000, -0.0008045000000000 ] - [ 0.0011813100000000, -0.0011720000000000, -0.0015152100000000 ] - [ -0.0004842000000000, 0.0004339100000000, -0.0009483000000000 ] - [ 0.0042699600000000, -0.0047878600000000, 0.0014243900000000 ] - [ -0.0010526700000000, 0.0007329300000000, -0.0011166600000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002702900000000, 0.0000004900000000, -0.0003327100000000 ] - [ 0.0002290800000000, 0.0000484300000000, -0.0006516700000000 ] - [ -0.0009409700000000, 0.0000237400000000, -0.0005206700000000 ] - [ 0.0033175600000000, -0.0005040500000000, -0.0015768200000000 ] - [ 0.0001451600000000, 0.0016926500000000, -0.0000337600000000 ] - [ -0.0009072500000000, -0.0000669400000000, 0.0005663000000000 ] - [ 0.0002758700000000, 0.0000009900000000, 0.0001928800000000 ] - [ -0.0002675700000000, -0.0000213600000000, 0.0002772200000000 ] - [ -0.0027134100000000, -0.0003079800000000, 0.0007664100000000 ] - [ 0.0103876700000000, 0.0109793500000000, 0.0056801800000000 ] - [ -0.0009752300000000, -0.0000000700000000, -0.0004360400000000 ] - [ 0.0009863000000000, -0.0000329900000000, -0.0003182800000000 ] - [ 0.0020029200000000, 0.0002691000000000, 0.0018299200000000 ] - [ -0.0017136400000000, -0.0000541500000000, -0.0009644700000000 ] - [ -0.0027595600000000, -0.0049746100000000, -0.0134619000000000 ] - [ -0.0017049100000000, 0.0005178900000000, 0.0006811600000000 ] - [ -0.0008215500000000, -0.0000930700000000, 0.0004456700000000 ] - [ 0.0003118100000000, -0.0007018300000000, -0.0026761100000000 ] - [ -0.0016643900000000, 0.0001932700000000, -0.0003015900000000 ] - [ -0.0000949400000000, -0.0007039200000000, 0.0045835800000000 ] - [ -0.0215758700000000, -0.0222019900000000, 0.0275819800000000 ] - [ -0.0021976700000000, 0.0003261900000000, 0.0001641200000000 ] - [ 0.0006982800000000, 0.0000203800000000, -0.0013034900000000 ] - [ -0.0006682800000000, 0.0000478100000000, -0.0002717000000000 ] - [ 0.0003639000000000, 0.0001007600000000, 0.0006566400000000 ] - [ -0.0007405900000000, 0.0020111200000000, 0.0002714800000000 ] - [ 0.0061333200000000, -0.0080704600000000, 0.0022178800000000 ] - [ -0.0009279300000000, 0.0023264400000000, 0.0002098100000000 ] - [ 0.0068878800000000, -0.0125635300000000, -0.0030575700000000 ] - [ 0.0000308000000000, -0.0002317300000000, 0.0004862800000000 ] - [ 0.0013721700000000, -0.0029454500000000, 0.0001278700000000 ] - [ 0.0003467000000000, -0.0008163600000000, 0.0003076600000000 ] - [ -0.0033502800000000, 0.0083658000000000, -0.0016265400000000 ] - [ -0.0018402800000000, 0.0039719000000000, -0.0004602500000000 ] - [ -0.0010453900000000, 0.0021792900000000, 0.0001848800000000 ] - [ -0.0007017300000000, 0.0014612600000000, 0.0002288200000000 ] - [ 0.3275068500000000, 0.6301705000000000, 0.1101136900000000 ] - [ -0.0002313000000000, 0.0003440100000000, -0.0005986900000000 ] - [ 0.0007868900000000, 0.0020664700000000, -0.0003580000000000 ] - [ 0.0000935500000000, 0.0008763100000000, -0.0004790400000000 ] - [ -0.0029104200000000, -0.0060911200000000, 0.0008616600000000 ] - [ -0.0013174100000000, -0.0033614400000000, -0.0001867700000000 ] - [ -0.0004251000000000, -0.0014624500000000, -0.0003895900000000 ] - [ -0.0004461400000000, -0.0014655300000000, -0.0004255100000000 ] - [ 0.0001854000000000, -0.0010448300000000, 0.0004395500000000 ] - [ 0.0001762400000000, -0.0010119000000000, 0.0004767100000000 ] - [ -0.0010171300000000, 0.0020885000000000, 0.0014591500000000 ] - [ -0.0014425400000000, 0.0023662400000000, 0.0008526100000000 ] - [ 0.0014261900000000, 0.0035384800000000, -0.0017174600000000 ] - [ -0.0010730200000000, -0.0021826600000000, -0.0000262400000000 ] - [ 0.0011725900000000, 0.0027601300000000, -0.0006541600000000 ] - [ -0.0010474900000000, -0.0020910100000000, -0.0000199300000000 ] - [ 0.0004533600000000, 0.0009789500000000, -0.0002560500000000 ] - [ -0.0005148000000000, -0.0010513400000000, -0.0003234000000000 ] - [ 0.0001098500000000, -0.0000127000000000, -0.0005704600000000 ] - [ 0.0003490800000000, 0.0007767700000000, -0.0003373400000000 ] - [ 0.0001897900000000, -0.0001933100000000, -0.0009914400000000 ] - [ 0.0002255400000000, -0.0001643900000000, -0.0002069500000000 ] - [ 0.0012122100000000, -0.0025437400000000, -0.0016632200000000 ] - [ 0.0029038000000000, -0.0012702700000000, -0.0042576800000000 ] - [ -0.0007560800000000, -0.0014716800000000, -0.0000500200000000 ] - [ 0.0002006100000000, -0.0000072600000000, 0.0005462100000000 ] - [ 0.0004624200000000, -0.0002762100000000, 0.0006336300000000 ] - [ -0.0007605800000000, -0.0012750900000000, 0.0002081400000000 ] - [ -0.0010932500000000, -0.0012210400000000, 0.0004384600000000 ] - [ 0.0014748700000000, 0.0021923900000000, 0.0000900900000000 ] - [ -0.0011981800000000, -0.0011772000000000, 0.0014269600000000 ] - [ 0.0015051000000000, 0.0021418000000000, 0.0000359600000000 ] - [ -0.3848399600000000, -0.7074207200000000, -0.1338250300000000 ] - [ 0.0000805800000000, -0.0001664300000000, 0.0004658600000000 ] - [ -0.0012532300000000, -0.0013201200000000, 0.0003682400000000 ] - [ -0.0004312400000000, -0.0005094300000000, 0.0004280800000000 ] - [ 0.0018069100000000, -0.0056118200000000, 0.0010527000000000 ] - [ 0.0034729500000000, -0.0040883900000000, 0.0005782700000000 ] - [ 0.0011712000000000, -0.0022515400000000, 0.0000082800000000 ] - [ 0.0007766400000000, -0.0017168200000000, -0.0001558400000000 ] - [ -0.0057617100000000, 0.0106233700000000, 0.0025675900000000 ] - [ 0.0001572400000000, 0.0009284500000000, -0.0004092500000000 ] - [ -0.0015695000000000, 0.0027156600000000, 0.0000334800000000 ] - [ -0.0003877000000000, 0.0013133300000000, -0.0001926300000000 ] - [ 0.0548911400000000, 0.0675801400000000, 0.0134925600000000 ] - [ 0.0010029300000000, 0.0006865600000000, 0.0007962300000000 ] - [ -0.0008652900000000, -0.0006490200000000, 0.0012412700000000 ] - [ 0.0003357900000000, 0.0003063600000000, 0.0011434000000000 ] - [ 0.0026157200000000, 0.0053569300000000, -0.0004799100000000 ] - [ 0.0035985300000000, 0.0044194500000000, -0.0016699200000000 ] - [ 0.0008946600000000, 0.0009415900000000, 0.0003541000000000 ] - [ 0.0007750100000000, 0.0008685900000000, 0.0004124900000000 ] - [ 0.0002865700000000, 0.0004839200000000, 0.0007057300000000 ] - [ 0.0008097200000000, 0.0022594600000000, 0.0044119900000000 ] - [ 0.0007142900000000, 0.0013152100000000, 0.0014145800000000 ] - [ 0.0000669100000000, 0.0005871400000000, 0.0003000500000000 ] - [ -0.0008005500000000, 0.0006432600000000, -0.0005389600000000 ] - [ -0.0005894300000000, 0.0006447500000000, -0.0002233500000000 ] - [ 0.0014746300000000, -0.0015068500000000, 0.0004290000000000 ] - [ 0.0002381100000000, -0.0015095700000000, -0.0007621300000000 ] - [ -0.0000022700000000, -0.0000009400000000, -0.0005984100000000 ] - [ 0.0013262100000000, -0.0013036300000000, -0.0001460300000000 ] - [ -0.0036832100000000, 0.0073045300000000, -0.0000599600000000 ] - [ 0.0015725600000000, -0.0014868200000000, -0.0002024000000000 ] - [ 0.0062324200000000, 0.0076224500000000, -0.0000237300000000 ] - [ 0.0016516600000000, 0.0020439900000000, 0.0005079500000000 ] - [ 0.0000880300000000, 0.0001566200000000, 0.0011121900000000 ] - [ 0.0004038000000000, 0.0001323100000000, 0.0012370400000000 ] - [ 0.0052931700000000, -0.0038228800000000, -0.0074446600000000 ] - [ 0.0016178200000000, -0.0020291600000000, -0.0004927400000000 ] - [ 0.0002847200000000, -0.0005496000000000, 0.0003661900000000 ] - [ 0.0003311700000000, 0.0000463500000000, -0.0010740900000000 ] - [ -0.0007764500000000, -0.0026859500000000, 0.0052132800000000 ] - [ 0.0007333000000000, 0.0004065100000000, 0.0006444500000000 ] - [ -0.0018014300000000, -0.0034931300000000, 0.0005955400000000 ] - [ 0.0007735900000000, 0.0004308600000000, 0.0011246500000000 ] - [ -0.0032018000000000, 0.0117421300000000, -0.0055440900000000 ] - [ 0.0008447000000000, -0.0011285100000000, -0.0009766300000000 ] - [ -0.0011403200000000, 0.0011226200000000, 0.0004692400000000 ] - [ 0.0003195800000000, -0.0006278600000000, -0.0010435300000000 ] - [ -0.0008411500000000, 0.0010822100000000, -0.0003216900000000 ] - [ 0.0006779500000000, -0.0005089700000000, -0.0009742900000000 ] - [ -0.0023625400000000, 0.0101851600000000, -0.0069321000000000 ] - [ 0.0011790200000000, -0.0007334600000000, -0.0009211300000000 ]- atom: 69 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002616900000000, 0.0000030100000000, -0.0004397300000000 ] - [ -0.0002277500000000, -0.0000525200000000, -0.0001168000000000 ] - [ 0.0009384600000000, -0.0000234100000000, -0.0002455800000000 ] - [ -0.0033003200000000, 0.0004797400000000, 0.0007949500000000 ] - [ -0.0002977300000000, -0.0015753600000000, 0.0007735900000000 ] - [ 0.0008962000000000, 0.0000677200000000, 0.0002030100000000 ] - [ -0.0002811200000000, -0.0000009700000000, 0.0005802600000000 ] - [ 0.0002683600000000, 0.0000229300000000, 0.0004922700000000 ] - [ 0.0027172100000000, 0.0003149100000000, -0.0005537100000000 ] - [ -0.0098601200000000, -0.0106175700000000, -0.0052228900000000 ] - [ 0.0009864800000000, -0.0000156200000000, 0.0006625200000000 ] - [ -0.0009780400000000, 0.0000480900000000, 0.0005363700000000 ] - [ -0.0019822600000000, -0.0002923200000000, -0.0020247300000000 ] - [ 0.0017206700000000, 0.0000407300000000, 0.0007408500000000 ] - [ 0.0027548900000000, 0.0049563400000000, 0.0132714900000000 ] - [ 0.0017098400000000, -0.0005228900000000, -0.0008949600000000 ] - [ 0.0008275100000000, 0.0001045700000000, -0.0001292100000000 ] - [ -0.0003050700000000, 0.0007044700000000, 0.0029722100000000 ] - [ 0.0016610700000000, -0.0001874000000000, 0.0006073600000000 ] - [ 0.0001093000000000, 0.0007042400000000, -0.0042444000000000 ] - [ 0.0215239800000000, 0.0221737900000000, -0.0279208000000000 ] - [ 0.0021980800000000, -0.0003298700000000, -0.0004706800000000 ] - [ -0.0006946500000000, -0.0000246100000000, 0.0009722300000000 ] - [ 0.0006649700000000, -0.0000448000000000, -0.0000384500000000 ] - [ -0.0011296200000000, 0.0026646900000000, 0.0001351800000000 ] - [ -0.0000381300000000, 0.0007760700000000, 0.0005127400000000 ] - [ -0.0068843500000000, 0.0108202600000000, -0.0014307000000000 ] - [ 0.0001451600000000, 0.0004659800000000, 0.0005721000000000 ] - [ -0.0056310500000000, 0.0098569800000000, 0.0034631700000000 ] - [ 0.0012084300000000, -0.0024291700000000, -0.0000705100000000 ] - [ -0.0001234600000000, 0.0002622600000000, 0.0002787000000000 ] - [ 0.0008959200000000, -0.0018584100000000, 0.0001039600000000 ] - [ 0.0021010100000000, -0.0057102900000000, 0.0020469300000000 ] - [ 0.0005932000000000, -0.0012897500000000, 0.0008681200000000 ] - [ -0.0002089700000000, 0.0005165700000000, 0.0002178300000000 ] - [ -0.0005401700000000, 0.0012028300000000, 0.0001860700000000 ] - [ -0.3532707100000000, -0.6632793500000000, -0.1200277200000000 ] - [ 0.0009910200000000, 0.0024121200000000, -0.0001915200000000 ] - [ -0.0000313600000000, 0.0006791500000000, -0.0004365200000000 ] - [ 0.0006870900000000, 0.0019156300000000, -0.0003064500000000 ] - [ 0.0021422500000000, 0.0033207800000000, -0.0016489400000000 ] - [ 0.0005365800000000, 0.0005666300000000, -0.0005977100000000 ] - [ -0.0003342700000000, -0.0012920300000000, -0.0004026000000000 ] - [ -0.0003259200000000, -0.0013096600000000, -0.0003618200000000 ] - [ 0.0005782800000000, -0.0017173100000000, 0.0003538700000000 ] - [ 0.0005989700000000, -0.0017683800000000, 0.0003078400000000 ] - [ 0.0017883400000000, -0.0048717100000000, -0.0006788000000000 ] - [ 0.0021983800000000, -0.0051017500000000, -0.0000628600000000 ] - [ -0.0026501900000000, -0.0061759000000000, 0.0013105500000000 ] - [ -0.0001785800000000, -0.0005073800000000, -0.0003803000000000 ] - [ -0.0023909900000000, -0.0053864300000000, 0.0002269200000000 ] - [ -0.0002011400000000, -0.0005859300000000, -0.0003913100000000 ] - [ 0.0007969500000000, 0.0017067400000000, -0.0001527700000000 ] - [ 0.0017557900000000, 0.0037139200000000, -0.0000880500000000 ] - [ 0.0011375800000000, 0.0026903900000000, 0.0001598500000000 ] - [ 0.0008974700000000, 0.0019058800000000, -0.0000698300000000 ] - [ -0.0004709400000000, 0.0003211200000000, -0.0009930300000000 ] - [ -0.0005173400000000, 0.0003055600000000, -0.0017721500000000 ] - [ -0.0015092300000000, 0.0026944700000000, -0.0003185900000000 ] - [ -0.0031871300000000, 0.0014050700000000, 0.0022506200000000 ] - [ -0.0008542300000000, -0.0018296800000000, 0.0003902800000000 ] - [ -0.0017890600000000, -0.0032517200000000, -0.0001953400000000 ] - [ -0.0020741000000000, -0.0030302400000000, -0.0002914300000000 ] - [ -0.0008424400000000, -0.0019963400000000, 0.0001393600000000 ] - [ 0.0026841600000000, 0.0044964800000000, -0.0001052200000000 ] - [ 0.0001247300000000, 0.0010724500000000, 0.0002595100000000 ] - [ 0.0028059200000000, 0.0044711000000000, -0.0010612900000000 ] - [ 0.0001016100000000, 0.0011599500000000, 0.0003060300000000 ] - [ 0.4100191500000000, 0.7412298600000000, 0.1435911100000000 ] - [ -0.0017253400000000, -0.0015814900000000, 0.0001456200000000 ] - [ -0.0003975400000000, -0.0004384100000000, 0.0002467100000000 ] - [ -0.0012197700000000, -0.0012433300000000, 0.0001814700000000 ] - [ -0.0001897100000000, 0.0023268000000000, -0.0014006200000000 ] - [ -0.0018576400000000, 0.0007878900000000, -0.0009232900000000 ] - [ 0.0004317700000000, -0.0010252600000000, -0.0003550000000000 ] - [ 0.0008278700000000, -0.0015834600000000, -0.0001842500000000 ] - [ 0.0041366900000000, -0.0073066900000000, -0.0029084000000000 ] - [ -0.0017622500000000, 0.0023759900000000, 0.0000680700000000 ] - [ -0.0000364500000000, 0.0005706500000000, -0.0003755900000000 ] - [ -0.0012161000000000, 0.0019746400000000, -0.0001514200000000 ] - [ -0.0558475000000000, -0.0678998100000000, -0.0117495900000000 ] - [ -0.0012941100000000, -0.0008302800000000, 0.0011876400000000 ] - [ 0.0005670900000000, 0.0004943200000000, 0.0007340700000000 ] - [ -0.0006334500000000, -0.0004564200000000, 0.0008333900000000 ] - [ -0.0009729000000000, -0.0036185000000000, 0.0010958900000000 ] - [ -0.0019301500000000, -0.0026518400000000, 0.0022586100000000 ] - [ 0.0007572500000000, 0.0008151400000000, 0.0002561400000000 ] - [ 0.0008705900000000, 0.0008768700000000, 0.0002003800000000 ] - [ -0.0004701700000000, -0.0001080400000000, 0.0012099200000000 ] - [ -0.0009745500000000, -0.0018459700000000, -0.0024598700000000 ] - [ -0.0009066400000000, -0.0009500800000000, 0.0005018800000000 ] - [ -0.0002466200000000, -0.0001847800000000, 0.0016323500000000 ] - [ -0.0008442100000000, 0.0010996600000000, -0.0000709600000000 ] - [ -0.0010551200000000, 0.0011002400000000, -0.0003871100000000 ] - [ -0.0031190000000000, 0.0032567700000000, -0.0010389900000000 ] - [ -0.0018831400000000, 0.0032397000000000, 0.0001499900000000 ] - [ 0.0016389200000000, -0.0017303900000000, -0.0000114000000000 ] - [ 0.0003239500000000, -0.0004416700000000, -0.0004651500000000 ] - [ 0.0053139400000000, -0.0090251900000000, -0.0005491300000000 ] - [ 0.0000795200000000, -0.0002705400000000, -0.0004056500000000 ] - [ -0.0059529100000000, -0.0075033700000000, 0.0020103900000000 ] - [ -0.0013516900000000, -0.0018917100000000, 0.0014727700000000 ] - [ 0.0002096400000000, -0.0000105600000000, 0.0008655200000000 ] - [ -0.0001094600000000, 0.0000117100000000, 0.0007468700000000 ] - [ -0.0051247000000000, 0.0042346300000000, 0.0055395200000000 ] - [ -0.0014263400000000, 0.0024100200000000, -0.0014265600000000 ] - [ -0.0001057300000000, 0.0009538900000000, -0.0023019500000000 ] - [ -0.0001448600000000, 0.0003250500000000, -0.0008437700000000 ] - [ 0.0009438400000000, 0.0022732500000000, -0.0032731700000000 ] - [ -0.0005615800000000, -0.0008217400000000, 0.0012861600000000 ] - [ 0.0019724400000000, 0.0030973000000000, 0.0013327600000000 ] - [ -0.0005858900000000, -0.0008066000000000, 0.0007935800000000 ] - [ 0.0030131200000000, -0.0121091500000000, 0.0036297300000000 ] - [ -0.0010265700000000, 0.0007525000000000, -0.0009391000000000 ] - [ 0.0009630600000000, -0.0015110800000000, -0.0024032700000000 ] - [ -0.0005050400000000, 0.0002380500000000, -0.0008794400000000 ] - [ 0.0011211800000000, -0.0012059200000000, -0.0016632100000000 ] - [ -0.0003883800000000, 0.0003753900000000, -0.0010085100000000 ] - [ 0.0026557600000000, -0.0102935400000000, 0.0049086300000000 ] - [ -0.0008773800000000, 0.0005806100000000, -0.0010631300000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000473100000000, 0.0000110600000000, -0.0004298800000000 ] - [ -0.0000749400000000, 0.0001744500000000, -0.0007887500000000 ] - [ -0.0002478700000000, 0.0000073800000000, -0.0003621500000000 ] - [ 0.0011811900000000, -0.0006931000000000, -0.0002628400000000 ] - [ 0.0006465900000000, -0.0005517000000000, 0.0018265500000000 ] - [ -0.0001616100000000, 0.0000485700000000, 0.0007100700000000 ] - [ 0.0001094700000000, -0.0000238500000000, 0.0000764200000000 ] - [ -0.0001014600000000, -0.0000214500000000, 0.0002141800000000 ] - [ -0.0006978500000000, -0.0002234100000000, 0.0007057400000000 ] - [ 0.0041529400000000, 0.0037300300000000, 0.0090012100000000 ] - [ -0.0002496000000000, 0.0000101900000000, -0.0003600300000000 ] - [ 0.0004096100000000, 0.0001585800000000, -0.0016210300000000 ] - [ 0.0016092600000000, 0.0008696300000000, -0.0000913900000000 ] - [ -0.0008429300000000, 0.0001214500000000, -0.0005926200000000 ] - [ -0.0017292800000000, -0.0010786700000000, -0.0020367700000000 ] - [ 0.0002694700000000, -0.0002351300000000, 0.0001824100000000 ] - [ -0.0001131400000000, -0.0000740900000000, 0.0001810700000000 ] - [ -0.0011813700000000, -0.0020896800000000, -0.0020830800000000 ] - [ -0.0005766700000000, 0.0001201500000000, 0.0000155500000000 ] - [ 0.0022480600000000, 0.0016111500000000, -0.0007666300000000 ] - [ -0.0049189000000000, -0.0034798600000000, 0.0063388200000000 ] - [ -0.0008961700000000, 0.0002810100000000, 0.0004556100000000 ] - [ 0.0001037500000000, 0.0001195900000000, -0.0010602500000000 ] - [ -0.0000860000000000, -0.0000908200000000, -0.0006011700000000 ] - [ -0.0000451000000000, 0.0008484900000000, 0.0005774700000000 ] - [ -0.0005058900000000, 0.0016036400000000, 0.0003512700000000 ] - [ -0.0012805900000000, 0.0017736300000000, 0.0003701000000000 ] - [ -0.0005174200000000, 0.0016125100000000, 0.0003466500000000 ] - [ 0.0024663500000000, -0.0045276200000000, -0.0008415600000000 ] - [ 0.0003976100000000, -0.0009272800000000, 0.0003099100000000 ] - [ 0.0007806100000000, -0.0016642700000000, 0.0001250800000000 ] - [ 0.0006111100000000, -0.0013140300000000, 0.0002105400000000 ] - [ -0.0007712500000000, 0.0027405300000000, -0.0001441700000000 ] - [ -0.0013641500000000, 0.0028154700000000, -0.0001260900000000 ] - [ -0.0007971200000000, 0.0016537100000000, 0.0001251100000000 ] - [ -0.0005983000000000, 0.0013006800000000, 0.0001894900000000 ] - [ 0.0672283800000000, 0.1170953500000000, 0.0725437100000000 ] - [ 0.0002590900000000, 0.0011810500000000, -0.0004284200000000 ] - [ 0.0003706700000000, 0.0013438200000000, -0.0005533000000000 ] - [ 0.0003040000000000, 0.0012376500000000, -0.0004209900000000 ] - [ -0.0008016900000000, -0.0023129300000000, -0.0000866500000000 ] - [ -0.0006400200000000, -0.0021279600000000, -0.0003857200000000 ] - [ -0.0003706000000000, -0.0013451700000000, -0.0003920100000000 ] - [ -0.0003591400000000, -0.0013188400000000, -0.0004288700000000 ] - [ 0.0004851800000000, -0.0015667200000000, 0.0003385200000000 ] - [ 0.0001522700000000, -0.0009632200000000, 0.0004750600000000 ] - [ -0.0001011300000000, -0.0004842700000000, 0.0006460500000000 ] - [ 0.0011855200000000, -0.0029425000000000, 0.0000135000000000 ] - [ 0.0001695400000000, 0.0007416400000000, -0.0015738200000000 ] - [ -0.0007557900000000, -0.0015990200000000, -0.0001505700000000 ] - [ 0.0004737700000000, 0.0006077500000000, -0.0011453100000000 ] - [ -0.0007012400000000, -0.0014710900000000, -0.0001745100000000 ] - [ 0.0006201700000000, 0.0013433000000000, -0.0001884500000000 ] - [ 0.0002309400000000, 0.0004909900000000, -0.0004315200000000 ] - [ 0.0004464700000000, 0.0009676600000000, -0.0003026600000000 ] - [ 0.0008538900000000, 0.0017857600000000, -0.0000608200000000 ] - [ -0.0001893700000000, 0.0001849100000000, -0.0008761200000000 ] - [ 0.0005044600000000, -0.0000108000000000, -0.0000720700000000 ] - [ 0.0003636900000000, -0.0005358700000000, -0.0011716100000000 ] - [ -0.0028245200000000, -0.0004069800000000, -0.0011223100000000 ] - [ -0.0009441200000000, -0.0017156400000000, 0.0000845300000000 ] - [ -0.0003329300000000, -0.0010578700000000, 0.0003933600000000 ] - [ -0.0004344600000000, -0.0013324600000000, 0.0003458600000000 ] - [ -0.0011305600000000, -0.0018630300000000, 0.0000677300000000 ] - [ -0.0000839300000000, 0.0004424700000000, 0.0011559100000000 ] - [ 0.0010464200000000, 0.0018208300000000, 0.0001612900000000 ] - [ 0.0006921700000000, 0.0014666000000000, 0.0015293400000000 ] - [ 0.0008834300000000, 0.0017253200000000, 0.0001569000000000 ] - [ -0.0848112200000000, -0.1413533900000000, -0.0653338700000000 ] - [ -0.0006142400000000, -0.0007251100000000, 0.0002809200000000 ] - [ -0.0008202600000000, -0.0008293800000000, 0.0007257000000000 ] - [ -0.0007187300000000, -0.0007644200000000, 0.0003823000000000 ] - [ 0.0007749100000000, -0.0023044400000000, -0.0001375400000000 ] - [ 0.0023349000000000, -0.0025643100000000, -0.0001517300000000 ] - [ 0.0009672200000000, -0.0018617500000000, -0.0000186700000000 ] - [ 0.0006960700000000, -0.0016208200000000, 0.0000397200000000 ] - [ -0.0024818400000000, 0.0045030400000000, 0.0001369600000000 ] - [ -0.0004987200000000, 0.0013564400000000, -0.0003049100000000 ] - [ -0.0009695300000000, 0.0018294800000000, 0.0001155800000000 ] - [ -0.0007454100000000, 0.0016314800000000, -0.0001196500000000 ] - [ 0.0127657600000000, 0.0208090600000000, -0.0187400800000000 ] - [ 0.0001636200000000, 0.0001395800000000, 0.0006637900000000 ] - [ -0.0003593400000000, -0.0001660400000000, 0.0014554000000000 ] - [ -0.0000297700000000, 0.0000195200000000, 0.0011931500000000 ] - [ 0.0013964200000000, 0.0016901100000000, 0.0000194900000000 ] - [ 0.0024936000000000, 0.0028481400000000, -0.0009054200000000 ] - [ 0.0008094200000000, 0.0008389400000000, 0.0003754400000000 ] - [ 0.0007378300000000, 0.0007841800000000, 0.0005001000000000 ] - [ -0.0000742900000000, 0.0001967200000000, 0.0008414000000000 ] - [ 0.0003351100000000, 0.0010666400000000, 0.0016580800000000 ] - [ 0.0001745800000000, 0.0004759200000000, 0.0011286600000000 ] - [ -0.0005229500000000, -0.0003099100000000, 0.0012875400000000 ] - [ -0.0010413600000000, 0.0009685000000000, -0.0002343100000000 ] - [ -0.0005762600000000, 0.0006538400000000, -0.0002334900000000 ] - [ -0.0001737200000000, 0.0004278800000000, -0.0002930700000000 ] - [ -0.0013017800000000, 0.0016141500000000, -0.0002972300000000 ] - [ 0.0004734300000000, -0.0005900000000000, -0.0003543400000000 ] - [ 0.0010154800000000, -0.0010498000000000, -0.0002139000000000 ] - [ 0.0014153200000000, -0.0011094500000000, 0.0000177200000000 ] - [ 0.0009612200000000, -0.0009932900000000, -0.0003396400000000 ] - [ 0.0014592600000000, 0.0015415400000000, 0.0005933600000000 ] - [ 0.0007141000000000, 0.0010128700000000, 0.0005433800000000 ] - [ 0.0001038100000000, 0.0000499300000000, 0.0012688500000000 ] - [ 0.0002249800000000, 0.0000416900000000, 0.0012379100000000 ] - [ 0.0011768000000000, -0.0007927800000000, -0.0031259600000000 ] - [ 0.0008521100000000, -0.0009690700000000, -0.0008587700000000 ] - [ 0.0002555600000000, 0.0000479900000000, -0.0004483000000000 ] - [ 0.0000374600000000, 0.0002709700000000, -0.0008257000000000 ] - [ 0.0013122200000000, 0.0006160400000000, 0.0050929600000000 ] - [ 0.0002516400000000, 0.0000117400000000, 0.0008405500000000 ] - [ -0.0008578200000000, -0.0013922700000000, 0.0017131200000000 ] - [ 0.0002562400000000, -0.0000886300000000, 0.0010699000000000 ] - [ -0.0010010900000000, 0.0033456400000000, -0.0027121600000000 ] - [ 0.0002684100000000, -0.0005665500000000, -0.0010674800000000 ] - [ -0.0001147900000000, 0.0000129900000000, -0.0004479300000000 ] - [ -0.0000594100000000, -0.0002333300000000, -0.0008323700000000 ] - [ -0.0001198500000000, 0.0006789700000000, -0.0002269400000000 ] - [ 0.0002891300000000, -0.0002152900000000, -0.0008957800000000 ] - [ -0.0010287100000000, -0.0027397600000000, -0.0011113500000000 ] - [ 0.0004228200000000, -0.0002418600000000, -0.0010422600000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000423900000000, -0.0000082300000000, -0.0003429500000000 ] - [ 0.0000734200000000, -0.0001728200000000, 0.0000182100000000 ] - [ 0.0002438700000000, -0.0000061100000000, -0.0004093200000000 ] - [ -0.0011750700000000, 0.0007062100000000, -0.0005136200000000 ] - [ -0.0006290100000000, 0.0005375700000000, -0.0010556800000000 ] - [ 0.0001560400000000, -0.0000500100000000, 0.0000600300000000 ] - [ -0.0001111600000000, 0.0000239000000000, 0.0006952100000000 ] - [ 0.0000993700000000, 0.0000230200000000, 0.0005586200000000 ] - [ 0.0006928200000000, 0.0002147500000000, -0.0004830400000000 ] - [ -0.0041871700000000, -0.0037971800000000, -0.0088768400000000 ] - [ 0.0002517500000000, -0.0000183100000000, 0.0005792800000000 ] - [ -0.0004050400000000, -0.0001566400000000, 0.0018480900000000 ] - [ -0.0015822800000000, -0.0008760100000000, -0.0001125100000000 ] - [ 0.0008473100000000, -0.0001281900000000, 0.0003791600000000 ] - [ 0.0017241700000000, 0.0010557600000000, 0.0017431100000000 ] - [ -0.0002717100000000, 0.0002410500000000, -0.0004015000000000 ] - [ 0.0001136500000000, 0.0000770900000000, 0.0001348400000000 ] - [ 0.0011698900000000, 0.0020656100000000, 0.0023894100000000 ] - [ 0.0005683400000000, -0.0001185300000000, 0.0002875200000000 ] - [ -0.0022565400000000, -0.0016400500000000, 0.0011028000000000 ] - [ 0.0047741600000000, 0.0033539900000000, -0.0064913500000000 ] - [ 0.0008931400000000, -0.0002777800000000, -0.0007631900000000 ] - [ -0.0000954500000000, -0.0001174500000000, 0.0007453400000000 ] - [ 0.0000837200000000, 0.0000951800000000, 0.0002903000000000 ] - [ -0.0007480200000000, 0.0019722400000000, 0.0002046700000000 ] - [ -0.0002908400000000, 0.0012213400000000, 0.0004302600000000 ] - [ 0.0005204400000000, 0.0010119400000000, 0.0004183500000000 ] - [ -0.0002806600000000, 0.0012118700000000, 0.0004324900000000 ] - [ -0.0012009600000000, 0.0018193700000000, 0.0012396400000000 ] - [ 0.0008443300000000, -0.0017397300000000, 0.0001030100000000 ] - [ 0.0004652700000000, -0.0010092900000000, 0.0002868400000000 ] - [ 0.0006331600000000, -0.0013628300000000, 0.0001990200000000 ] - [ -0.0004776600000000, -0.0000435500000000, 0.0005477500000000 ] - [ 0.0001118600000000, -0.0001262200000000, 0.0005322800000000 ] - [ -0.0004461600000000, 0.0010202400000000, 0.0002867100000000 ] - [ -0.0006491400000000, 0.0013785200000000, 0.0002204800000000 ] - [ -0.0642820100000000, -0.1105498300000000, -0.0705562600000000 ] - [ 0.0005330900000000, 0.0016371700000000, -0.0003524100000000 ] - [ 0.0004223900000000, 0.0014734400000000, -0.0002266900000000 ] - [ 0.0004866100000000, 0.0015776000000000, -0.0003632200000000 ] - [ -0.0000012100000000, -0.0005226700000000, -0.0006897800000000 ] - [ -0.0001561400000000, -0.0006924400000000, -0.0003943000000000 ] - [ -0.0004249500000000, -0.0014760200000000, -0.0003879200000000 ] - [ -0.0004417600000000, -0.0015111600000000, -0.0003485900000000 ] - [ 0.0003084300000000, -0.0012536300000000, 0.0004430100000000 ] - [ 0.0006414800000000, -0.0018533200000000, 0.0003058200000000 ] - [ 0.0008961700000000, -0.0023304400000000, 0.0001364400000000 ] - [ -0.0004083900000000, 0.0001562800000000, 0.0007745300000000 ] - [ -0.0014124100000000, -0.0034124500000000, 0.0011634500000000 ] - [ -0.0004939300000000, -0.0010877900000000, -0.0002576900000000 ] - [ -0.0017188600000000, -0.0032799700000000, 0.0007438600000000 ] - [ -0.0005443900000000, -0.0012018700000000, -0.0002363000000000 ] - [ 0.0006217000000000, 0.0013303300000000, -0.0002226800000000 ] - [ 0.0010193000000000, 0.0021932000000000, 0.0000201100000000 ] - [ 0.0007968600000000, 0.0017018500000000, -0.0001105100000000 ] - [ 0.0003871100000000, 0.0008846700000000, -0.0003517000000000 ] - [ -0.0001192600000000, -0.0000205300000000, -0.0010916900000000 ] - [ -0.0008090600000000, 0.0001795800000000, -0.0018917100000000 ] - [ -0.0006671800000000, 0.0006916500000000, -0.0007977900000000 ] - [ 0.0025530600000000, 0.0005904100000000, -0.0008565000000000 ] - [ -0.0006593900000000, -0.0015677800000000, 0.0002619000000000 ] - [ -0.0012691800000000, -0.0022267300000000, -0.0000430100000000 ] - [ -0.0011601300000000, -0.0019452600000000, 0.0000068100000000 ] - [ -0.0004687000000000, -0.0014116900000000, 0.0002840700000000 ] - [ 0.0016820900000000, 0.0028412100000000, -0.0007973700000000 ] - [ 0.0005606200000000, 0.0014615500000000, 0.0001891400000000 ] - [ 0.0008946200000000, 0.0017852500000000, -0.0011876300000000 ] - [ 0.0007225300000000, 0.0015652000000000, 0.0001923200000000 ] - [ 0.0809669100000000, 0.1358243600000000, 0.0629456900000000 ] - [ -0.0010397200000000, -0.0010296700000000, 0.0003227100000000 ] - [ -0.0008373100000000, -0.0009316700000000, -0.0001216500000000 ] - [ -0.0009367400000000, -0.0009913600000000, 0.0002197300000000 ] - [ 0.0008307300000000, -0.0009994000000000, -0.0002072100000000 ] - [ -0.0007295800000000, -0.0007157000000000, -0.0001999600000000 ] - [ 0.0006365500000000, -0.0014276100000000, -0.0003301900000000 ] - [ 0.0009082800000000, -0.0016650400000000, -0.0003897900000000 ] - [ 0.0008703900000000, -0.0011921400000000, -0.0004830400000000 ] - [ -0.0011000700000000, 0.0019286200000000, -0.0000460700000000 ] - [ -0.0006369500000000, 0.0014676700000000, -0.0004638300000000 ] - [ -0.0008565500000000, 0.0016505000000000, -0.0002309700000000 ] - [ -0.0129843900000000, -0.0208507200000000, 0.0209164300000000 ] - [ -0.0004698000000000, -0.0003040100000000, 0.0013046500000000 ] - [ 0.0000386000000000, -0.0000136000000000, 0.0005146200000000 ] - [ -0.0002815000000000, -0.0001891900000000, 0.0007713800000000 ] - [ 0.0002714900000000, 0.0000933400000000, 0.0005793000000000 ] - [ -0.0008446900000000, -0.0010989100000000, 0.0015119300000000 ] - [ 0.0008496800000000, 0.0009256100000000, 0.0002264900000000 ] - [ 0.0009219300000000, 0.0009774900000000, 0.0001015500000000 ] - [ -0.0001172700000000, 0.0001809400000000, 0.0010807500000000 ] - [ -0.0005220500000000, -0.0006834600000000, 0.0002478300000000 ] - [ -0.0003639100000000, -0.0000961700000000, 0.0007984200000000 ] - [ 0.0003401700000000, 0.0007024100000000, 0.0006369900000000 ] - [ -0.0006189500000000, 0.0007905700000000, -0.0003685600000000 ] - [ -0.0010792900000000, 0.0011062300000000, -0.0003688900000000 ] - [ -0.0014741800000000, 0.0013213000000000, -0.0003029300000000 ] - [ -0.0003464800000000, 0.0001268200000000, -0.0003099000000000 ] - [ 0.0011801000000000, -0.0011642800000000, -0.0002482700000000 ] - [ 0.0006481500000000, -0.0007146000000000, -0.0003873300000000 ] - [ 0.0002151200000000, -0.0006025100000000, -0.0006184500000000 ] - [ 0.0006989000000000, -0.0007704100000000, -0.0002616900000000 ] - [ -0.0011179800000000, -0.0013381100000000, 0.0013706500000000 ] - [ -0.0004038300000000, -0.0008511300000000, 0.0014241600000000 ] - [ 0.0002061600000000, 0.0001157700000000, 0.0006987100000000 ] - [ 0.0000846800000000, 0.0001228800000000, 0.0007289900000000 ] - [ -0.0009677800000000, 0.0011512000000000, 0.0011659600000000 ] - [ -0.0006593700000000, 0.0013458300000000, -0.0010675200000000 ] - [ -0.0000662000000000, 0.0003316400000000, -0.0014725500000000 ] - [ 0.0001542100000000, 0.0001029100000000, -0.0011004900000000 ] - [ -0.0010869500000000, -0.0009550900000000, -0.0031052300000000 ] - [ -0.0000678300000000, -0.0004016600000000, 0.0010813900000000 ] - [ 0.0010428800000000, 0.0009999000000000, 0.0002101300000000 ] - [ -0.0000673700000000, -0.0002899000000000, 0.0008560000000000 ] - [ 0.0008047500000000, -0.0036827400000000, 0.0007584500000000 ] - [ -0.0004541800000000, 0.0001844300000000, -0.0008615000000000 ] - [ -0.0000793500000000, -0.0003801200000000, -0.0014695800000000 ] - [ -0.0001252600000000, -0.0001550300000000, -0.0010937200000000 ] - [ 0.0004276700000000, -0.0008321100000000, -0.0017384300000000 ] - [ 0.0000229000000000, 0.0000516200000000, -0.0010736200000000 ] - [ 0.0013326100000000, 0.0026447500000000, -0.0008691600000000 ] - [ -0.0001086500000000, 0.0000730100000000, -0.0009235600000000 ]- atom: 89 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0034267600000000, -0.0009251900000000, -0.0015908100000000 ] - [ -0.0007895600000000, -0.0000162300000000, -0.0004646600000000 ] - [ 0.0006472400000000, -0.0001095700000000, -0.0002845000000000 ] - [ -0.0004509800000000, 0.0000221500000000, -0.0003509700000000 ] - [ -0.0000633900000000, 0.0002298000000000, 0.0011442400000000 ] - [ -0.0005206000000000, -0.0001602100000000, -0.0000544900000000 ] - [ -0.0001777000000000, 0.0003759400000000, -0.0003181900000000 ] - [ -0.0009825600000000, -0.0003290700000000, 0.0009184700000000 ] - [ 0.0098020800000000, 0.0014370200000000, -0.0021903400000000 ] - [ -0.0027722600000000, 0.0002402200000000, 0.0005506100000000 ] - [ 0.0043374400000000, -0.0003438200000000, 0.0020627400000000 ] - [ -0.0020407100000000, -0.0001655900000000, -0.0003090100000000 ] - [ -0.0122785900000000, -0.0094424500000000, -0.0028795200000000 ] - [ -0.0039794700000000, 0.0009133300000000, 0.0006053000000000 ] - [ 0.0003577900000000, -0.0003604500000000, 0.0000814200000000 ] - [ -0.0007337100000000, 0.0002161300000000, -0.0004073400000000 ] - [ 0.0581047800000000, 0.0418263300000000, -0.0456487900000000 ] - [ -0.0026055600000000, 0.0000220700000000, 0.0003236100000000 ] - [ 0.0013183100000000, 0.0001359600000000, -0.0005039700000000 ] - [ -0.0011063100000000, 0.0000532300000000, 0.0001953100000000 ] - [ -0.0009265000000000, -0.0009064000000000, 0.0025959000000000 ] - [ -0.0017724800000000, 0.0011957100000000, -0.0017185800000000 ] - [ -0.0009810000000000, -0.0012247500000000, -0.0020554800000000 ] - [ -0.0008782400000000, 0.0003397400000000, 0.0003186400000000 ] - [ -0.0017150000000000, 0.0037879800000000, -0.0001036300000000 ] - [ -0.0058333100000000, 0.0128011900000000, -0.0023437300000000 ] - [ -0.0006655900000000, 0.0018529000000000, 0.0003642000000000 ] - [ -0.0004025700000000, 0.0015223700000000, 0.0004044300000000 ] - [ -0.0005522100000000, 0.0008297800000000, 0.0007139900000000 ] - [ -0.0012090600000000, 0.0035550300000000, 0.0017625700000000 ] - [ 0.0003842800000000, -0.0008116100000000, 0.0003329500000000 ] - [ 0.0001212100000000, -0.0003528100000000, 0.0003984300000000 ] - [ 0.0008356900000000, -0.0017684200000000, 0.0006415300000000 ] - [ -0.0012950500000000, 0.0026140100000000, -0.0000967400000000 ] - [ -0.0002111200000000, 0.0004726700000000, 0.0004093800000000 ] - [ -0.0008835300000000, 0.0018726800000000, 0.0000690700000000 ] - [ 0.0000579400000000, 0.0008144200000000, -0.0005339300000000 ] - [ 0.0000503800000000, 0.0006230600000000, -0.0005695000000000 ] - [ -0.0001809100000000, 0.0002822700000000, -0.0004924200000000 ] - [ 0.0004187700000000, 0.0014001900000000, -0.0003799300000000 ] - [ -0.0007527500000000, -0.0015161100000000, 0.0001547600000000 ] - [ -0.0009839100000000, -0.0023541800000000, -0.0002142700000000 ] - [ 0.0008353700000000, 0.0012095100000000, -0.0021628700000000 ] - [ -0.0010005000000000, -0.0024660200000000, -0.0002033700000000 ] - [ 0.0018664700000000, -0.0043403900000000, -0.0000446000000000 ] - [ -0.0003139300000000, -0.0001824300000000, 0.0006409600000000 ] - [ 0.0012075800000000, -0.0029544400000000, 0.0004052000000000 ] - [ 0.0000313300000000, -0.0007840100000000, 0.0004868300000000 ] - [ -0.0012758600000000, -0.0027480200000000, 0.0001271400000000 ] - [ -0.0037651300000000, -0.0058068600000000, 0.0020172600000000 ] - [ -0.0008423300000000, -0.0017344500000000, -0.0001243500000000 ] - [ -0.0005079200000000, -0.0011751100000000, -0.0002614400000000 ] - [ 0.1431315000000000, 0.1918290500000000, 0.0458234200000000 ] - [ -0.0001978200000000, -0.0001821600000000, -0.0005664900000000 ] - [ 0.0012268400000000, 0.0024288500000000, -0.0000380400000000 ] - [ 0.0002622000000000, 0.0006721200000000, -0.0003402100000000 ] - [ -0.0061227500000000, 0.0007875900000000, 0.0001572300000000 ] - [ 0.0011408000000000, -0.0008758400000000, -0.0009496400000000 ] - [ -0.0017776600000000, 0.0011911300000000, 0.0001821200000000 ] - [ 0.0005440200000000, -0.0003770600000000, -0.0010175300000000 ] - [ 0.0040080700000000, 0.0478251700000000, 0.0142030500000000 ] - [ 0.0005175000000000, -0.0006413300000000, 0.0004146500000000 ] - [ -0.0013592700000000, -0.0022524600000000, 0.0000319800000000 ] - [ -0.0003280700000000, -0.0012250000000000, 0.0002927400000000 ] - [ 0.0025227900000000, 0.0030585500000000, -0.0002473100000000 ] - [ 0.0032161500000000, 0.0067156200000000, -0.0013369100000000 ] - [ 0.0010316500000000, 0.0018886200000000, 0.0001373200000000 ] - [ 0.0006651300000000, 0.0015602300000000, 0.0002526400000000 ] - [ -0.0002981200000000, -0.0005055900000000, 0.0003161100000000 ] - [ -0.0003304600000000, 0.0000080700000000, 0.0007280200000000 ] - [ -0.0000599000000000, -0.0000781300000000, 0.0005668500000000 ] - [ -0.0013909800000000, -0.0007208500000000, -0.0001335000000000 ] - [ -0.0021775300000000, -0.0000927500000000, -0.0015681300000000 ] - [ 0.0018461900000000, -0.0025291100000000, 0.0000524000000000 ] - [ -0.0000730100000000, -0.0009717700000000, -0.0002142100000000 ] - [ 0.0014127700000000, -0.0019880400000000, -0.0001367200000000 ] - [ 0.0005949200000000, 0.0002082300000000, -0.0007343200000000 ] - [ 0.0027335000000000, -0.0008768500000000, 0.0022724100000000 ] - [ -0.0003345800000000, 0.0013053600000000, -0.0001319600000000 ] - [ -0.0008893300000000, 0.0012076400000000, -0.0010718600000000 ] - [ 0.0003288500000000, 0.0005206200000000, 0.0003714400000000 ] - [ 0.0003380100000000, 0.0003588700000000, 0.0015623100000000 ] - [ 0.0006584100000000, 0.0009525000000000, 0.0020332700000000 ] - [ 0.0000044000000000, -0.0001675200000000, 0.0005277500000000 ] - [ -0.0008923800000000, 0.0000287400000000, -0.0009050100000000 ] - [ 0.0016668500000000, 0.0015270100000000, 0.0001369500000000 ] - [ -0.0009450600000000, -0.0009994000000000, 0.0012442600000000 ] - [ 0.0016600900000000, 0.0015653700000000, 0.0001369300000000 ] - [ -0.2164613300000000, -0.2980791400000000, 0.0045270400000000 ] - [ 0.0011577100000000, 0.0013947400000000, 0.0010222900000000 ] - [ -0.0009599800000000, -0.0007204000000000, 0.0009977700000000 ] - [ 0.0004791500000000, 0.0007288200000000, 0.0010524000000000 ] - [ -0.0020345600000000, 0.0040032100000000, 0.0006096700000000 ] - [ 0.0002603900000000, -0.0000487600000000, -0.0006578500000000 ] - [ -0.0015620900000000, 0.0019376500000000, -0.0002785900000000 ] - [ -0.0003858600000000, 0.0004712900000000, -0.0003315200000000 ] - [ 0.0028568800000000, -0.0024027000000000, 0.0004555500000000 ] - [ 0.0028781500000000, -0.0060955400000000, 0.0007780900000000 ] - [ 0.0010810800000000, -0.0011173600000000, -0.0003564600000000 ] - [ 0.0008564000000000, -0.0010824600000000, -0.0001369700000000 ] - [ 0.0001254700000000, -0.0000340900000000, 0.0000666200000000 ] - [ 0.0011423900000000, 0.0007141500000000, 0.0014628500000000 ] - [ 0.0005485500000000, -0.0003322800000000, 0.0042141200000000 ] - [ 0.0011529800000000, 0.0006465100000000, 0.0004885500000000 ] - [ 0.0001405100000000, 0.0031486300000000, -0.0028297400000000 ] - [ 0.0011598400000000, -0.0009385400000000, -0.0005082800000000 ] - [ -0.0002783900000000, 0.0012159600000000, -0.0005303600000000 ] - [ 0.0005129400000000, -0.0003174300000000, -0.0010348400000000 ] - [ 0.0013491400000000, 0.0010373900000000, 0.0007130200000000 ] - [ 0.0084832000000000, 0.0169474000000000, -0.0014681000000000 ] - [ 0.0005300300000000, 0.0001087000000000, 0.0010252900000000 ] - [ -0.0002738800000000, -0.0003372500000000, 0.0009593800000000 ] - [ 0.0016453200000000, -0.0010736200000000, -0.0027572400000000 ] - [ 0.0016514600000000, -0.0035486300000000, -0.0014235300000000 ] - [ 0.0004271200000000, -0.0005413000000000, -0.0003938600000000 ] - [ 0.0004265400000000, -0.0009337300000000, -0.0011921500000000 ] - [ 0.0018456300000000, -0.0018130800000000, -0.0007217900000000 ] - [ 0.0099603200000000, -0.0010388400000000, -0.0160373600000000 ] - [ 0.0007675900000000, -0.0004434800000000, -0.0011372800000000 ] - [ -0.0001695300000000, -0.0002784000000000, -0.0000462700000000 ]- atom: 89 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0034433200000000, 0.0009288200000000, 0.0008222700000000 ] - [ 0.0007900600000000, 0.0000163000000000, -0.0003034400000000 ] - [ -0.0006487800000000, 0.0001094200000000, -0.0004843400000000 ] - [ 0.0004527000000000, -0.0000231900000000, -0.0004222200000000 ] - [ 0.0000618700000000, -0.0002303000000000, -0.0003758400000000 ] - [ 0.0005185400000000, 0.0001612800000000, 0.0008227700000000 ] - [ 0.0001754700000000, -0.0003755800000000, 0.0010891700000000 ] - [ 0.0009837200000000, 0.0003306800000000, -0.0001497100000000 ] - [ -0.0097901700000000, -0.0014839600000000, 0.0023881300000000 ] - [ 0.0027723100000000, -0.0002472500000000, -0.0003430100000000 ] - [ -0.0043453100000000, 0.0003418100000000, -0.0018520100000000 ] - [ 0.0020487000000000, 0.0001721100000000, 0.0005279100000000 ] - [ 0.0123089900000000, 0.0094429700000000, 0.0026759400000000 ] - [ 0.0040044300000000, -0.0009285000000000, -0.0008192100000000 ] - [ -0.0003599100000000, 0.0003571100000000, -0.0003056900000000 ] - [ 0.0007423600000000, -0.0002215800000000, 0.0001891800000000 ] - [ -0.0582389900000000, -0.0434214200000000, 0.0475623600000000 ] - [ 0.0026104600000000, -0.0000203400000000, 0.0000157100000000 ] - [ -0.0013197900000000, -0.0001394700000000, 0.0008422200000000 ] - [ 0.0011080400000000, -0.0000533800000000, 0.0001427900000000 ] - [ 0.0009243700000000, 0.0009115000000000, -0.0029364400000000 ] - [ 0.0017779900000000, -0.0012011000000000, 0.0013904400000000 ] - [ 0.0009819800000000, 0.0012250200000000, 0.0017238800000000 ] - [ 0.0008777400000000, -0.0003459100000000, -0.0006574600000000 ] - [ 0.0009654000000000, -0.0010465000000000, 0.0009092300000000 ] - [ 0.0050531800000000, -0.0100188100000000, 0.0031564400000000 ] - [ -0.0001022600000000, 0.0009232900000000, 0.0004294500000000 ] - [ -0.0003735400000000, 0.0012626300000000, 0.0003893600000000 ] - [ 0.0018217000000000, -0.0035593700000000, -0.0003288000000000 ] - [ 0.0024770900000000, -0.0062906600000000, -0.0013820600000000 ] - [ 0.0008745800000000, -0.0018941100000000, 0.0000608500000000 ] - [ 0.0011372900000000, -0.0023565900000000, -0.0000063000000000 ] - [ -0.0020999600000000, 0.0044812900000000, -0.0002507600000000 ] - [ 0.0000386100000000, 0.0000889300000000, 0.0004876300000000 ] - [ -0.0010453500000000, 0.0022293200000000, -0.0000173100000000 ] - [ -0.0003821900000000, 0.0008416700000000, 0.0003216400000000 ] - [ 0.0007133300000000, 0.0019684800000000, -0.0002615900000000 ] - [ 0.0007240100000000, 0.0021677500000000, -0.0002230400000000 ] - [ 0.0009578000000000, 0.0025116400000000, -0.0002991900000000 ] - [ 0.0003605200000000, 0.0013968800000000, -0.0004145300000000 ] - [ -0.0000235800000000, -0.0012741400000000, -0.0009450900000000 ] - [ 0.0002141400000000, -0.0004256300000000, -0.0005839200000000 ] - [ -0.0016076800000000, -0.0039900200000000, 0.0013613800000000 ] - [ 0.0002438800000000, -0.0002907200000000, -0.0005960500000000 ] - [ -0.0010826400000000, 0.0015473400000000, 0.0008230000000000 ] - [ 0.0010826100000000, -0.0025943200000000, 0.0001553800000000 ] - [ -0.0004547700000000, 0.0002050200000000, 0.0003956300000000 ] - [ 0.0007375800000000, -0.0019963800000000, 0.0003067100000000 ] - [ 0.0000078200000000, 0.0000285600000000, -0.0005166500000000 ] - [ 0.0025068100000000, 0.0031134400000000, -0.0024213100000000 ] - [ -0.0004230100000000, -0.0009843300000000, -0.0002644400000000 ] - [ -0.0007593100000000, -0.0015399000000000, -0.0001299500000000 ] - [ -0.1422711600000000, -0.1837886800000000, -0.0449071500000000 ] - [ 0.0014589500000000, 0.0028883200000000, 0.0001743300000000 ] - [ 0.0000372400000000, 0.0002857700000000, -0.0003522600000000 ] - [ 0.0009911000000000, 0.0020254000000000, -0.0000544000000000 ] - [ 0.0058218500000000, -0.0005865500000000, -0.0021517200000000 ] - [ -0.0014471000000000, 0.0010299900000000, -0.0010128800000000 ] - [ 0.0014814000000000, -0.0010473700000000, -0.0021477300000000 ] - [ -0.0008508300000000, 0.0005309400000000, -0.0009512300000000 ] - [ -0.0059020800000000, -0.0506534700000000, -0.0137394200000000 ] - [ -0.0021303100000000, -0.0026538200000000, -0.0000528600000000 ] - [ -0.0002521100000000, -0.0010434200000000, 0.0003302600000000 ] - [ -0.0012893100000000, -0.0020713500000000, 0.0000682200000000 ] - [ -0.0009147800000000, 0.0002346900000000, 0.0006094200000000 ] - [ -0.0016124400000000, -0.0034430400000000, 0.0017113400000000 ] - [ 0.0005879700000000, 0.0014088000000000, 0.0002222100000000 ] - [ 0.0009526200000000, 0.0017502700000000, 0.0001049400000000 ] - [ -0.0013660300000000, -0.0012653000000000, 0.0002771500000000 ] - [ -0.0013311600000000, -0.0017715300000000, -0.0001303900000000 ] - [ -0.0016034300000000, -0.0016892200000000, 0.0000309500000000 ] - [ -0.0002659000000000, -0.0010352100000000, 0.0007291100000000 ] - [ 0.0037926000000000, -0.0032192700000000, 0.0012100800000000 ] - [ -0.0002380000000000, -0.0007581900000000, -0.0004200200000000 ] - [ 0.0016882500000000, -0.0023257800000000, -0.0001513800000000 ] - [ 0.0002012700000000, -0.0013096700000000, -0.0002231700000000 ] - [ -0.0022152900000000, 0.0031007500000000, 0.0003717900000000 ] - [ -0.0043765700000000, 0.0041876900000000, -0.0026609200000000 ] - [ -0.0012812400000000, 0.0019902700000000, -0.0002268400000000 ] - [ -0.0007299100000000, 0.0020965900000000, 0.0007132100000000 ] - [ -0.0006332600000000, -0.0006759600000000, 0.0015947300000000 ] - [ -0.0006426800000000, -0.0005082600000000, 0.0004020600000000 ] - [ -0.0009726700000000, -0.0011152000000000, -0.0000725100000000 ] - [ -0.0003127900000000, 0.0000070800000000, 0.0014356300000000 ] - [ 0.0025510400000000, 0.0017409700000000, 0.0014987500000000 ] - [ -0.0000077900000000, 0.0002347100000000, 0.0004559700000000 ] - [ 0.0026136100000000, 0.0027777600000000, -0.0006535400000000 ] - [ -0.0000018700000000, 0.0001986600000000, 0.0004613200000000 ] - [ 0.2172699200000000, 0.2944940400000000, -0.0056519500000000 ] - [ -0.0013502600000000, -0.0010042200000000, 0.0009171500000000 ] - [ 0.0007678500000000, 0.0011122700000000, 0.0009436300000000 ] - [ -0.0006665000000000, -0.0003248300000000, 0.0008921500000000 ] - [ 0.0003574500000000, -0.0022160600000000, -0.0011976000000000 ] - [ -0.0019216500000000, 0.0018199200000000, 0.0000630300000000 ] - [ -0.0000972900000000, -0.0001669300000000, -0.0003179500000000 ] - [ -0.0012828700000000, 0.0013004700000000, -0.0002643200000000 ] - [ -0.0012043900000000, 0.0006339400000000, -0.0010540300000000 ] - [ -0.0012154600000000, 0.0043224300000000, -0.0013700400000000 ] - [ 0.0005783600000000, -0.0006443200000000, -0.0002412400000000 ] - [ 0.0008013100000000, -0.0006840900000000, -0.0004611200000000 ] - [ 0.0001816500000000, 0.0001868900000000, 0.0019004800000000 ] - [ -0.0008415500000000, -0.0005616800000000, 0.0004952100000000 ] - [ -0.0002515200000000, 0.0004799800000000, -0.0022548900000000 ] - [ -0.0008554300000000, -0.0004992500000000, 0.0014755800000000 ] - [ 0.0000485300000000, -0.0027482900000000, 0.0008870300000000 ] - [ -0.0009679300000000, 0.0013344100000000, -0.0014351100000000 ] - [ 0.0004692900000000, -0.0008170900000000, -0.0014158800000000 ] - [ -0.0003260400000000, 0.0007125100000000, -0.0009070300000000 ] - [ -0.0011598600000000, -0.0014376600000000, 0.0012321300000000 ] - [ -0.0083732800000000, -0.0175495200000000, 0.0033894500000000 ] - [ -0.0003374800000000, -0.0004979600000000, 0.0009218800000000 ] - [ 0.0004619600000000, -0.0000606100000000, 0.0009830800000000 ] - [ -0.0018554000000000, 0.0006901600000000, 0.0008248100000000 ] - [ -0.0018507200000000, 0.0031723200000000, -0.0005177200000000 ] - [ -0.0006168800000000, 0.0001462800000000, -0.0015504900000000 ] - [ -0.0006163000000000, 0.0005303000000000, -0.0007505400000000 ] - [ -0.0015508200000000, 0.0016700600000000, -0.0012382400000000 ] - [ -0.0096947300000000, 0.0008685100000000, 0.0142560100000000 ] - [ -0.0004611300000000, 0.0002833100000000, -0.0008296100000000 ] - [ 0.0004764700000000, 0.0001174900000000, -0.0019159900000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0042682600000000, -0.0033207100000000, -0.0026784600000000 ] - [ -0.0008445700000000, -0.0001072600000000, -0.0005134800000000 ] - [ 0.0005325800000000, -0.0002534800000000, -0.0002384600000000 ] - [ -0.0003754500000000, -0.0000310100000000, -0.0003257300000000 ] - [ 0.0006354000000000, 0.0004352900000000, 0.0003973600000000 ] - [ -0.0006043300000000, 0.0000829900000000, 0.0000854800000000 ] - [ 0.0007650900000000, 0.0009475900000000, 0.0005448000000000 ] - [ -0.0006817700000000, -0.0000019800000000, 0.0007312800000000 ] - [ 0.0037396800000000, 0.0068030000000000, -0.0052977800000000 ] - [ -0.0026247600000000, 0.0006807900000000, 0.0008732700000000 ] - [ 0.0019681700000000, 0.0023593400000000, 0.0030737400000000 ] - [ -0.0018998500000000, 0.0000067700000000, -0.0006211200000000 ] - [ -0.0190617500000000, -0.0208047500000000, -0.0049504200000000 ] - [ -0.0041506200000000, -0.0014073000000000, 0.0006700600000000 ] - [ 0.0008487800000000, -0.0007614100000000, -0.0001344300000000 ] - [ -0.0011187100000000, 0.0000894900000000, -0.0006374600000000 ] - [ 0.0451286400000000, 0.0786786200000000, -0.0624062100000000 ] - [ -0.0026664800000000, 0.0003841700000000, 0.0004773300000000 ] - [ 0.0010304900000000, 0.0004342400000000, -0.0010744100000000 ] - [ -0.0009513500000000, 0.0001453900000000, 0.0001383000000000 ] - [ 0.0002772900000000, -0.0035739700000000, 0.0031929000000000 ] - [ -0.0016641800000000, -0.0002884200000000, -0.0006000600000000 ] - [ -0.0011800800000000, -0.0026370800000000, -0.0030917700000000 ] - [ -0.0010177100000000, -0.0001667900000000, 0.0002415500000000 ] - [ -0.0023435300000000, 0.0051848800000000, -0.0003562700000000 ] - [ -0.0034684600000000, 0.0083200800000000, -0.0013451000000000 ] - [ -0.0006251200000000, 0.0017973800000000, 0.0003993400000000 ] - [ -0.0009248400000000, 0.0024291200000000, 0.0005606300000000 ] - [ -0.0016830600000000, 0.0033532900000000, 0.0011899200000000 ] - [ 0.0003361600000000, -0.0000200700000000, 0.0007030600000000 ] - [ 0.0002761200000000, -0.0005950100000000, 0.0003863800000000 ] - [ 0.0004583700000000, -0.0009320600000000, 0.0002701300000000 ] - [ 0.0047725800000000, -0.0087704100000000, 0.0027284400000000 ] - [ -0.0013432600000000, 0.0026410600000000, -0.0001022400000000 ] - [ 0.0005995200000000, -0.0010559600000000, 0.0008426300000000 ] - [ -0.0009468300000000, 0.0019643100000000, 0.0000604800000000 ] - [ 0.0001459200000000, 0.0009287600000000, -0.0005556700000000 ] - [ -0.0006426000000000, -0.0005207700000000, -0.0008935700000000 ] - [ -0.0003009800000000, -0.0000948200000000, -0.0004068500000000 ] - [ -0.0000102200000000, 0.0004180700000000, -0.0004714500000000 ] - [ -0.0003870500000000, -0.0007826100000000, 0.0006514300000000 ] - [ -0.0009273400000000, -0.0023305200000000, -0.0001945300000000 ] - [ 0.0015809000000000, 0.0028210500000000, -0.0033561100000000 ] - [ -0.0009480300000000, -0.0023960800000000, -0.0002306400000000 ] - [ 0.0107945500000000, -0.0176675800000000, -0.0048610400000000 ] - [ -0.0003957700000000, -0.0000214000000000, 0.0006795800000000 ] - [ 0.0013165300000000, -0.0032181900000000, 0.0002894600000000 ] - [ 0.0000198100000000, -0.0007461900000000, 0.0004864600000000 ] - [ -0.0010346100000000, -0.0028580100000000, 0.0001017200000000 ] - [ -0.0033018100000000, -0.0109239100000000, 0.0033839000000000 ] - [ -0.0007102200000000, -0.0014852900000000, -0.0001911400000000 ] - [ -0.0006379300000000, -0.0013901700000000, -0.0002194300000000 ] - [ 0.1953166000000000, 0.4282959700000000, 0.0928216200000000 ] - [ -0.0000938900000000, 0.0000016900000000, -0.0005245500000000 ] - [ 0.0012764200000000, 0.0025671700000000, -0.0000810800000000 ] - [ 0.0002777800000000, 0.0006874300000000, -0.0003452100000000 ] - [ -0.0053533100000000, 0.0185846800000000, -0.0138525100000000 ] - [ 0.0011600900000000, -0.0010154000000000, -0.0009410600000000 ] - [ -0.0017754300000000, 0.0013208400000000, 0.0007106200000000 ] - [ 0.0004896700000000, -0.0004092800000000, -0.0010563700000000 ] - [ 0.0508116400000000, 0.0721221100000000, 0.0271107100000000 ] - [ 0.0004414200000000, -0.0006524000000000, 0.0004148100000000 ] - [ -0.0014088800000000, -0.0022997900000000, 0.0000746100000000 ] - [ -0.0002996200000000, -0.0011986000000000, 0.0002932500000000 ] - [ 0.0032245100000000, 0.0038190200000000, -0.0006537800000000 ] - [ 0.0047476000000000, 0.0107957200000000, -0.0023627400000000 ] - [ 0.0008452500000000, 0.0017456500000000, 0.0001969300000000 ] - [ 0.0008165900000000, 0.0017104500000000, 0.0002596500000000 ] - [ -0.0005485100000000, -0.0005914000000000, 0.0003062700000000 ] - [ 0.0006712000000000, 0.0011766800000000, 0.0011834900000000 ] - [ -0.0000432800000000, 0.0002526500000000, 0.0005910800000000 ] - [ -0.0005735400000000, -0.0004962400000000, -0.0002061200000000 ] - [ -0.0044223700000000, 0.0063465400000000, 0.0009535900000000 ] - [ 0.0018365500000000, -0.0025172400000000, 0.0000335400000000 ] - [ -0.0004369700000000, -0.0003759100000000, -0.0010443800000000 ] - [ 0.0014045000000000, -0.0020640900000000, -0.0000693200000000 ] - [ 0.0008593900000000, -0.0012633800000000, -0.0009451100000000 ] - [ 0.0000791600000000, -0.0002844300000000, -0.0000947700000000 ] - [ -0.0004126500000000, 0.0011502400000000, -0.0001320700000000 ] - [ -0.0007758100000000, 0.0013061200000000, -0.0004795500000000 ] - [ -0.0000997500000000, 0.0006575400000000, 0.0004470500000000 ] - [ 0.0010112900000000, 0.0014832100000000, 0.0014897500000000 ] - [ 0.0007081900000000, 0.0015598100000000, 0.0027030100000000 ] - [ 0.0002696200000000, 0.0006922600000000, 0.0005908300000000 ] - [ -0.0007568300000000, -0.0016119000000000, -0.0004677400000000 ] - [ 0.0016066300000000, 0.0014987700000000, 0.0000973400000000 ] - [ -0.0011667200000000, -0.0024361400000000, 0.0015038600000000 ] - [ 0.0015895500000000, 0.0015105200000000, 0.0002018000000000 ] - [ -0.3032220700000000, -0.6048742499999999, -0.0298392600000000 ] - [ 0.0011009700000000, 0.0011948500000000, 0.0009192900000000 ] - [ -0.0010288400000000, -0.0009737400000000, 0.0010927500000000 ] - [ 0.0004229000000000, 0.0006529800000000, 0.0011119200000000 ] - [ -0.0075819600000000, 0.0128346400000000, 0.0032184000000000 ] - [ 0.0003525600000000, -0.0000598300000000, -0.0006796300000000 ] - [ -0.0017127900000000, 0.0022078000000000, -0.0001033100000000 ] - [ -0.0003334700000000, 0.0004509100000000, -0.0003420500000000 ] - [ 0.0038754200000000, -0.0031198500000000, 0.0008608800000000 ] - [ 0.0020612800000000, -0.0049453300000000, 0.0006771600000000 ] - [ 0.0009598500000000, -0.0010251300000000, -0.0003864300000000 ] - [ 0.0012699500000000, -0.0016383500000000, -0.0001601900000000 ] - [ -0.0003624800000000, -0.0003194900000000, 0.0000320200000000 ] - [ 0.0010550000000000, 0.0008717800000000, 0.0011545400000000 ] - [ 0.0007497900000000, -0.0000540300000000, 0.0064601700000000 ] - [ 0.0010694000000000, 0.0008050300000000, 0.0006204000000000 ] - [ -0.0028551600000000, 0.0091667600000000, -0.0049808500000000 ] - [ 0.0012463300000000, -0.0006597500000000, -0.0005446700000000 ] - [ -0.0009129800000000, 0.0024719900000000, -0.0003917300000000 ] - [ 0.0006224000000000, -0.0003521900000000, -0.0009537400000000 ] - [ 0.0013547800000000, 0.0013178500000000, 0.0005336200000000 ] - [ 0.0172306500000000, 0.0256476700000000, -0.0025511200000000 ] - [ 0.0004128700000000, -0.0000420300000000, 0.0010985100000000 ] - [ -0.0000374800000000, -0.0001634200000000, 0.0010250900000000 ] - [ 0.0032738000000000, -0.0011831000000000, -0.0047071300000000 ] - [ 0.0007873300000000, -0.0011899000000000, -0.0011132800000000 ] - [ 0.0006309500000000, -0.0004831100000000, 0.0000012100000000 ] - [ 0.0002414700000000, -0.0004830900000000, -0.0010354500000000 ] - [ 0.0022160100000000, -0.0028369600000000, -0.0005546400000000 ] - [ 0.0045856000000000, -0.0052960600000000, -0.0061731800000000 ] - [ 0.0006449400000000, -0.0004541700000000, -0.0011978400000000 ] - [ 0.0005853000000000, -0.0012798200000000, 0.0007752500000000 ]- atom: 89 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0042265900000000, 0.0033178100000000, 0.0018977100000000 ] - [ 0.0008320600000000, 0.0001075800000000, -0.0002529400000000 ] - [ -0.0005301500000000, 0.0002558800000000, -0.0005294700000000 ] - [ 0.0003710400000000, 0.0000317600000000, -0.0004434200000000 ] - [ -0.0006263200000000, -0.0004372800000000, 0.0003637300000000 ] - [ 0.0005972600000000, -0.0000845700000000, 0.0006782600000000 ] - [ -0.0007583500000000, -0.0009422300000000, 0.0002252800000000 ] - [ 0.0006662800000000, -0.0000034400000000, 0.0000405600000000 ] - [ -0.0038102700000000, -0.0069209300000000, 0.0053338200000000 ] - [ 0.0025916600000000, -0.0006837800000000, -0.0006142900000000 ] - [ -0.0019136400000000, -0.0023689800000000, -0.0027903800000000 ] - [ 0.0018751800000000, -0.0000055300000000, 0.0008636700000000 ] - [ 0.0188450200000000, 0.0205803000000000, 0.0046651100000000 ] - [ 0.0041123400000000, 0.0014279500000000, -0.0009150500000000 ] - [ -0.0008336000000000, 0.0007539800000000, -0.0001271900000000 ] - [ 0.0011167700000000, -0.0000876800000000, 0.0003906300000000 ] - [ -0.0479082800000000, -0.0812094500000000, 0.0665629800000000 ] - [ 0.0026313700000000, -0.0003860100000000, -0.0001666100000000 ] - [ -0.0010213000000000, -0.0004321300000000, 0.0013761300000000 ] - [ 0.0009388300000000, -0.0001463200000000, 0.0001677500000000 ] - [ -0.0002711000000000, 0.0035549400000000, -0.0034393200000000 ] - [ 0.0016463300000000, 0.0003053400000000, 0.0002799200000000 ] - [ 0.0011712700000000, 0.0026217700000000, 0.0027470300000000 ] - [ 0.0010067400000000, 0.0001762200000000, -0.0005427700000000 ] - [ 0.0015324000000000, -0.0023315300000000, 0.0011311100000000 ] - [ 0.0026028500000000, -0.0053619100000000, 0.0020972000000000 ] - [ -0.0001648700000000, 0.0010122100000000, 0.0003814800000000 ] - [ 0.0001360000000000, 0.0003739400000000, 0.0002210900000000 ] - [ 0.0029015500000000, -0.0059630300000000, -0.0007663600000000 ] - [ 0.0008831500000000, -0.0025964000000000, -0.0002757400000000 ] - [ 0.0009657500000000, -0.0020696700000000, 0.0000293800000000 ] - [ 0.0007784400000000, -0.0017279500000000, 0.0001463100000000 ] - [ -0.0059733200000000, 0.0113648700000000, -0.0023008500000000 ] - [ 0.0000928900000000, 0.0000437500000000, 0.0005120600000000 ] - [ -0.0018373100000000, 0.0037182300000000, -0.0004269100000000 ] - [ -0.0003049000000000, 0.0007181800000000, 0.0003521000000000 ] - [ 0.0006408700000000, 0.0018755300000000, -0.0002285100000000 ] - [ 0.0014319700000000, 0.0033272500000000, 0.0001122600000000 ] - [ 0.0010769600000000, 0.0028761800000000, -0.0003763300000000 ] - [ 0.0008000900000000, 0.0023882700000000, -0.0003140900000000 ] - [ -0.0003643200000000, -0.0019522100000000, -0.0014247400000000 ] - [ 0.0001349600000000, -0.0004799500000000, -0.0005885100000000 ] - [ -0.0023351300000000, -0.0055555700000000, 0.0025286300000000 ] - [ 0.0001511800000000, -0.0004205200000000, -0.0005482200000000 ] - [ -0.0099661900000000, 0.0148168200000000, 0.0056364700000000 ] - [ 0.0011775600000000, -0.0027739200000000, 0.0001044600000000 ] - [ -0.0005255400000000, 0.0004074100000000, 0.0004932300000000 ] - [ 0.0007626400000000, -0.0020504300000000, 0.0002964400000000 ] - [ -0.0002217100000000, 0.0001554600000000, -0.0005090800000000 ] - [ 0.0020568400000000, 0.0081911100000000, -0.0038011500000000 ] - [ -0.0005374500000000, -0.0011925400000000, -0.0002220100000000 ] - [ -0.0006058900000000, -0.0012778200000000, -0.0001959300000000 ] - [ -0.1788379000000000, -0.4015846700000000, -0.0857045500000000 ] - [ 0.0013296500000000, 0.0026563600000000, 0.0001070600000000 ] - [ -0.0000270800000000, 0.0001134000000000, -0.0003339100000000 ] - [ 0.0009628800000000, 0.0019824400000000, -0.0000679900000000 ] - [ 0.0049961500000000, -0.0183630700000000, 0.0120100900000000 ] - [ -0.0014610600000000, 0.0011904100000000, -0.0010239700000000 ] - [ 0.0014526900000000, -0.0011322700000000, -0.0026683900000000 ] - [ -0.0007963600000000, 0.0005859400000000, -0.0009140300000000 ] - [ -0.0512391200000000, -0.0741359700000000, -0.0261474700000000 ] - [ -0.0020235700000000, -0.0025975200000000, -0.0000649800000000 ] - [ -0.0001931000000000, -0.0009659900000000, 0.0002742800000000 ] - [ -0.0012975600000000, -0.0020629400000000, 0.0000530300000000 ] - [ -0.0015902000000000, -0.0005292100000000, 0.0009885900000000 ] - [ -0.0031541200000000, -0.0075311200000000, 0.0027108600000000 ] - [ 0.0007581200000000, 0.0015227200000000, 0.0001484200000000 ] - [ 0.0007784600000000, 0.0015509500000000, 0.0000877700000000 ] - [ -0.0011034500000000, -0.0011618200000000, 0.0003010400000000 ] - [ -0.0023140100000000, -0.0029165600000000, -0.0005672500000000 ] - [ -0.0015963600000000, -0.0019857900000000, 0.0000247300000000 ] - [ -0.0010856800000000, -0.0012541200000000, 0.0008093700000000 ] - [ 0.0059825800000000, -0.0095510800000000, -0.0013192400000000 ] - [ -0.0002262800000000, -0.0007549500000000, -0.0003794900000000 ] - [ 0.0020273500000000, -0.0028786500000000, 0.0006952300000000 ] - [ 0.0002023100000000, -0.0012055000000000, -0.0002754300000000 ] - [ -0.0024392300000000, 0.0044855200000000, 0.0005877000000000 ] - [ -0.0016400300000000, 0.0035244200000000, -0.0002302600000000 ] - [ -0.0011829800000000, 0.0021094300000000, -0.0002123900000000 ] - [ -0.0008238000000000, 0.0019517100000000, 0.0001201300000000 ] - [ -0.0002158500000000, -0.0008374000000000, 0.0015114600000000 ] - [ -0.0013228700000000, -0.0016637500000000, 0.0004817400000000 ] - [ -0.0010097400000000, -0.0017240900000000, -0.0007068300000000 ] - [ -0.0005877800000000, -0.0008799000000000, 0.0013776600000000 ] - [ 0.0023846800000000, 0.0033228800000000, 0.0011117700000000 ] - [ 0.0000551100000000, 0.0002612400000000, 0.0005098100000000 ] - [ 0.0027859000000000, 0.0041442800000000, -0.0008861200000000 ] - [ 0.0000730200000000, 0.0002515000000000, 0.0004072800000000 ] - [ 0.2897186600000000, 0.5828055400000000, 0.0200373500000000 ] - [ -0.0012842200000000, -0.0008265000000000, 0.0009952300000000 ] - [ 0.0008178900000000, 0.0013115100000000, 0.0008270000000000 ] - [ -0.0006141900000000, -0.0002888700000000, 0.0008099600000000 ] - [ 0.0059012900000000, -0.0110278700000000, -0.0038172100000000 ] - [ -0.0019946900000000, 0.0018053300000000, 0.0000663500000000 ] - [ 0.0000546300000000, -0.0004477700000000, -0.0005061200000000 ] - [ -0.0013173100000000, 0.0013005500000000, -0.0002682100000000 ] - [ -0.0021858900000000, 0.0013321800000000, -0.0014554100000000 ] - [ -0.0003700300000000, 0.0031123200000000, -0.0012739400000000 ] - [ 0.0006954400000000, -0.0007317300000000, -0.0002238700000000 ] - [ 0.0003808500000000, -0.0001138600000000, -0.0004477400000000 ] - [ 0.0006497200000000, 0.0004629400000000, 0.0019242300000000 ] - [ -0.0007343200000000, -0.0006873600000000, 0.0008155300000000 ] - [ -0.0004420500000000, 0.0002127100000000, -0.0044237000000000 ] - [ -0.0007454500000000, -0.0006203900000000, 0.0013423900000000 ] - [ 0.0030303800000000, -0.0087531800000000, 0.0030200100000000 ] - [ -0.0010376800000000, 0.0010003900000000, -0.0013732000000000 ] - [ 0.0011050600000000, -0.0021011100000000, -0.0015180100000000 ] - [ -0.0004140000000000, 0.0006860100000000, -0.0009662900000000 ] - [ -0.0011332700000000, -0.0016381700000000, 0.0013764600000000 ] - [ -0.0172843600000000, -0.0261701400000000, 0.0044394000000000 ] - [ -0.0002077400000000, -0.0003018000000000, 0.0008252600000000 ] - [ 0.0002308800000000, -0.0001904200000000, 0.0008919700000000 ] - [ -0.0034395000000000, 0.0008157300000000, 0.0027363200000000 ] - [ -0.0009698100000000, 0.0008064500000000, -0.0008113700000000 ] - [ -0.0008191700000000, 0.0001226600000000, -0.0019086400000000 ] - [ -0.0004363500000000, 0.0001236800000000, -0.0008869800000000 ] - [ -0.0018772400000000, 0.0026234500000000, -0.0014053500000000 ] - [ -0.0040891600000000, 0.0051308100000000, 0.0040419000000000 ] - [ -0.0003256800000000, 0.0002702300000000, -0.0007739900000000 ] - [ -0.0002754800000000, 0.0010988700000000, -0.0027399600000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0006888800000000, -0.0004375500000000, -0.0006129500000000 ] - [ -0.0001056300000000, -0.0000094500000000, -0.0002692500000000 ] - [ -0.0001026500000000, 0.0001192300000000, -0.0008834700000000 ] - [ -0.0000135500000000, 0.0000056600000000, -0.0005246300000000 ] - [ 0.0009983500000000, -0.0002002000000000, -0.0000047800000000 ] - [ -0.0006839800000000, -0.0000981600000000, 0.0002096800000000 ] - [ -0.0007445600000000, -0.0000978500000000, -0.0000392400000000 ] - [ 0.0008181800000000, 0.0003265100000000, 0.0000264900000000 ] - [ 0.0001314600000000, -0.0006555800000000, 0.0098502900000000 ] - [ -0.0002367500000000, 0.0000506300000000, 0.0008688500000000 ] - [ 0.0000034200000000, 0.0004578100000000, -0.0052880100000000 ] - [ -0.0001933100000000, -0.0000203800000000, -0.0006609100000000 ] - [ -0.0053861100000000, -0.0014979800000000, 0.0008814200000000 ] - [ 0.0014151400000000, -0.0015691500000000, 0.0027378500000000 ] - [ 0.0010832200000000, -0.0000826100000000, -0.0024810600000000 ] - [ -0.0008355700000000, 0.0002475600000000, -0.0020757100000000 ] - [ -0.0450436900000000, -0.0607536700000000, 0.0899754900000000 ] - [ -0.0003121400000000, 0.0000136600000000, 0.0008446000000000 ] - [ -0.0001050800000000, 0.0000039400000000, -0.0031363900000000 ] - [ -0.0000113600000000, -0.0000270800000000, -0.0005267400000000 ] - [ 0.0020771300000000, 0.0001064500000000, 0.0021863700000000 ] - [ -0.0018199700000000, 0.0006020200000000, 0.0000424000000000 ] - [ -0.0011224700000000, -0.0003121100000000, -0.0017641700000000 ] - [ 0.0007290300000000, -0.0001495800000000, -0.0011018900000000 ] - [ -0.0006641200000000, 0.0019358500000000, 0.0003071800000000 ] - [ 0.0050320500000000, -0.0108253300000000, 0.0040375100000000 ] - [ -0.0002687100000000, 0.0011783000000000, 0.0004454300000000 ] - [ -0.0014629100000000, 0.0032796200000000, 0.0003170800000000 ] - [ 0.0002750600000000, -0.0003052100000000, 0.0003387800000000 ] - [ -0.0014729000000000, 0.0039355900000000, 0.0018766500000000 ] - [ 0.0006092600000000, -0.0013228500000000, 0.0002311600000000 ] - [ 0.0012938200000000, -0.0027138900000000, -0.0002148700000000 ] - [ 0.0018844300000000, -0.0034140300000000, 0.0017767200000000 ] - [ -0.0007692600000000, 0.0015698500000000, 0.0001043400000000 ] - [ -0.0010864300000000, 0.0023330800000000, -0.0001352500000000 ] - [ -0.0006812500000000, 0.0014613400000000, 0.0001929800000000 ] - [ 0.0005787300000000, 0.0017449500000000, -0.0003210000000000 ] - [ -0.0002691800000000, -0.0002224700000000, -0.0007679900000000 ] - [ 0.0000085600000000, 0.0007183600000000, -0.0004909800000000 ] - [ 0.0008208500000000, 0.0022322100000000, -0.0000960700000000 ] - [ 0.0029660400000000, 0.0047287300000000, -0.0012079400000000 ] - [ -0.0007044300000000, -0.0018803500000000, -0.0002935900000000 ] - [ -0.0009094000000000, -0.0022899700000000, -0.0005752000000000 ] - [ -0.0001917400000000, -0.0010849400000000, -0.0004874700000000 ] - [ -0.0048075600000000, 0.0048160500000000, 0.0042253600000000 ] - [ 0.0003541900000000, -0.0013274000000000, 0.0004251200000000 ] - [ 0.0014769400000000, -0.0035571700000000, 0.0003440100000000 ] - [ 0.0003079300000000, -0.0012596300000000, 0.0004105900000000 ] - [ -0.0008705500000000, -0.0019156100000000, -0.0000524600000000 ] - [ -0.0007329900000000, -0.0019477300000000, -0.0007307100000000 ] - [ -0.0005044900000000, -0.0010769500000000, -0.0002894000000000 ] - [ -0.0005033200000000, -0.0010820500000000, -0.0002403200000000 ] - [ 0.0399467800000000, 0.0801906800000000, 0.0730106400000000 ] - [ 0.0006900200000000, 0.0014917100000000, -0.0001479800000000 ] - [ 0.0004117600000000, 0.0009021800000000, -0.0003283600000000 ] - [ 0.0005020900000000, 0.0010834400000000, -0.0002796400000000 ] - [ 0.0013622400000000, -0.0131371500000000, 0.0040173100000000 ] - [ -0.0001564300000000, 0.0000225700000000, -0.0011111400000000 ] - [ -0.0015663900000000, 0.0015069800000000, 0.0019538000000000 ] - [ 0.0000096100000000, -0.0000408500000000, -0.0008627900000000 ] - [ 0.0079954300000000, 0.0137559500000000, -0.0181955200000000 ] - [ -0.0009093300000000, -0.0017292700000000, -0.0001315000000000 ] - [ -0.0007571800000000, -0.0014058400000000, 0.0007088800000000 ] - [ -0.0006234700000000, -0.0014505200000000, 0.0004259300000000 ] - [ 0.0014161800000000, 0.0021699500000000, -0.0002667400000000 ] - [ 0.0011361600000000, 0.0029095500000000, -0.0003714100000000 ] - [ 0.0005981200000000, 0.0014490900000000, 0.0004264900000000 ] - [ 0.0008052800000000, 0.0014619100000000, 0.0005615300000000 ] - [ -0.0011411900000000, -0.0011259000000000, 0.0001824800000000 ] - [ 0.0022551300000000, 0.0025427700000000, 0.0010054100000000 ] - [ -0.0004119000000000, -0.0004184200000000, 0.0004689700000000 ] - [ -0.0012860100000000, -0.0015386200000000, 0.0006295400000000 ] - [ -0.0024495500000000, 0.0033845700000000, -0.0004976500000000 ] - [ 0.0010801000000000, -0.0018074600000000, -0.0002502100000000 ] - [ 0.0012784300000000, -0.0022414300000000, 0.0006275900000000 ] - [ 0.0007598600000000, -0.0017792000000000, -0.0000112100000000 ] - [ -0.0007962100000000, 0.0010169400000000, -0.0004162200000000 ] - [ 0.0041067800000000, -0.0015933800000000, -0.0001601400000000 ] - [ -0.0006780300000000, 0.0016672900000000, -0.0000227600000000 ] - [ -0.0013769100000000, 0.0024747900000000, 0.0008655800000000 ] - [ -0.0007738100000000, -0.0004403000000000, 0.0009408700000000 ] - [ 0.0012399800000000, 0.0016534800000000, 0.0015367800000000 ] - [ 0.0005463900000000, 0.0003626800000000, 0.0015330600000000 ] - [ -0.0009053400000000, -0.0005366000000000, 0.0008825800000000 ] - [ -0.0022998300000000, -0.0033551600000000, 0.0043825700000000 ] - [ 0.0012121000000000, 0.0011940900000000, 0.0001843600000000 ] - [ 0.0011414000000000, 0.0012576400000000, 0.0010530300000000 ] - [ 0.0006090300000000, 0.0007030700000000, 0.0004132200000000 ] - [ 0.0067672500000000, -0.0219822800000000, -0.1729717600000000 ] - [ -0.0000400700000000, 0.0001572500000000, 0.0005595600000000 ] - [ -0.0000642100000000, 0.0003274400000000, 0.0024502100000000 ] - [ -0.0000147400000000, 0.0003476100000000, 0.0013730200000000 ] - [ 0.0027864800000000, -0.0037490800000000, -0.0020512300000000 ] - [ -0.0008660400000000, 0.0008600200000000, -0.0004034500000000 ] - [ -0.0018082900000000, 0.0023059300000000, 0.0002059400000000 ] - [ -0.0006678200000000, 0.0007953200000000, -0.0001736700000000 ] - [ 0.0014153000000000, -0.0013297700000000, -0.0002025600000000 ] - [ -0.0025260400000000, 0.0056475300000000, -0.0024609600000000 ] - [ 0.0005798500000000, -0.0007585100000000, -0.0001669500000000 ] - [ 0.0017641500000000, -0.0022048200000000, 0.0002083800000000 ] - [ -0.0031659200000000, -0.0044361400000000, 0.0015834500000000 ] - [ 0.0008132800000000, 0.0003960500000000, 0.0012501400000000 ] - [ 0.0013657500000000, 0.0010293000000000, 0.0017373700000000 ] - [ -0.0002960300000000, 0.0000414900000000, 0.0011485800000000 ] - [ -0.0017607600000000, 0.0041733400000000, -0.0037190200000000 ] - [ 0.0005581700000000, -0.0002215000000000, -0.0016677000000000 ] - [ 0.0005323200000000, -0.0003597900000000, 0.0000558800000000 ] - [ 0.0000271000000000, 0.0001870300000000, -0.0003700100000000 ] - [ 0.0003506300000000, 0.0002251000000000, 0.0004917500000000 ] - [ 0.0024743700000000, 0.0032417800000000, -0.0030775300000000 ] - [ 0.0000404100000000, -0.0003296300000000, 0.0013788700000000 ] - [ 0.0001046600000000, -0.0002647900000000, 0.0024018200000000 ] - [ 0.0003460300000000, -0.0003381500000000, -0.0026753200000000 ] - [ 0.0016938200000000, -0.0039039300000000, -0.0026894600000000 ] - [ 0.0001268900000000, -0.0002729600000000, -0.0001417500000000 ] - [ -0.0006711500000000, 0.0007555700000000, -0.0001372500000000 ] - [ 0.0005491100000000, -0.0004919000000000, -0.0010520300000000 ] - [ -0.0155708500000000, 0.0012931900000000, 0.0082727200000000 ] - [ -0.0000249500000000, 0.0000941500000000, -0.0008962500000000 ] - [ 0.0012734200000000, -0.0015665200000000, 0.0015979300000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0007242600000000, 0.0004577900000000, -0.0001381200000000 ] - [ 0.0001130700000000, 0.0000086600000000, -0.0004958800000000 ] - [ 0.0000978800000000, -0.0001180100000000, 0.0001204800000000 ] - [ 0.0000186300000000, -0.0000066500000000, -0.0002453900000000 ] - [ -0.0010028500000000, 0.0001990600000000, 0.0007665400000000 ] - [ 0.0006853200000000, 0.0000988700000000, 0.0005581300000000 ] - [ 0.0007360700000000, 0.0000923800000000, 0.0008128800000000 ] - [ -0.0008112900000000, -0.0003232800000000, 0.0007387800000000 ] - [ -0.0003918600000000, 0.0002923300000000, -0.0102730300000000 ] - [ 0.0002478800000000, -0.0000627700000000, -0.0006480800000000 ] - [ -0.0000054600000000, -0.0004729700000000, 0.0055087300000000 ] - [ 0.0002036600000000, 0.0000224100000000, 0.0009108400000000 ] - [ 0.0055246700000000, 0.0016087200000000, -0.0010823800000000 ] - [ -0.0013854400000000, 0.0015547800000000, -0.0029775900000000 ] - [ -0.0010936900000000, 0.0000812200000000, 0.0022515000000000 ] - [ 0.0008498700000000, -0.0002522200000000, 0.0018474600000000 ] - [ 0.0429051600000000, 0.0577179200000000, -0.0880163300000000 ] - [ 0.0003295400000000, -0.0000206100000000, -0.0005504200000000 ] - [ 0.0000991300000000, -0.0000029800000000, 0.0034443200000000 ] - [ 0.0000145900000000, 0.0000219400000000, 0.0008346100000000 ] - [ -0.0020844900000000, -0.0001008400000000, -0.0025162600000000 ] - [ 0.0018390700000000, -0.0006005700000000, -0.0003405100000000 ] - [ 0.0011334000000000, 0.0003241000000000, 0.0014730800000000 ] - [ -0.0007264600000000, 0.0001515400000000, 0.0007969800000000 ] - [ -0.0001091700000000, 0.0008389100000000, 0.0004819800000000 ] - [ -0.0058043700000000, 0.0135307800000000, -0.0032106300000000 ] - [ -0.0005162100000000, 0.0016213500000000, 0.0003337900000000 ] - [ 0.0006739100000000, -0.0004728300000000, 0.0004616100000000 ] - [ 0.0009661300000000, -0.0023641500000000, 0.0000737100000000 ] - [ 0.0026978900000000, -0.0065834700000000, -0.0014618900000000 ] - [ 0.0006296200000000, -0.0013429400000000, 0.0001808500000000 ] - [ -0.0000543800000000, 0.0000474900000000, 0.0006273900000000 ] - [ -0.0031406200000000, 0.0061069100000000, -0.0013686400000000 ] - [ -0.0004551700000000, 0.0010666100000000, 0.0003152400000000 ] - [ -0.0001624700000000, 0.0003531800000000, 0.0005424400000000 ] - [ -0.0005510000000000, 0.0011860100000000, 0.0002239700000000 ] - [ 0.0002168500000000, 0.0010753700000000, -0.0004555000000000 ] - [ 0.0010550300000000, 0.0030285000000000, -0.0000108000000000 ] - [ 0.0007814100000000, 0.0020940900000000, -0.0002897000000000 ] - [ -0.0000290400000000, 0.0005824500000000, -0.0006855200000000 ] - [ -0.0037721100000000, -0.0075693500000000, 0.0004237400000000 ] - [ -0.0000786100000000, -0.0009182400000000, -0.0004887500000000 ] - [ 0.0000936100000000, -0.0005691700000000, -0.0001847700000000 ] - [ -0.0005912000000000, -0.0017110700000000, -0.0002953200000000 ] - [ 0.0055289600000000, -0.0075449100000000, -0.0034056500000000 ] - [ 0.0004447600000000, -0.0014972300000000, 0.0003511200000000 ] - [ -0.0006950300000000, 0.0007627100000000, 0.0004359800000000 ] - [ 0.0004820700000000, -0.0015510300000000, 0.0003689000000000 ] - [ -0.0003606400000000, -0.0007270700000000, -0.0003659100000000 ] - [ -0.0005276000000000, -0.0007356800000000, 0.0003194800000000 ] - [ -0.0007202300000000, -0.0015582500000000, -0.0001296800000000 ] - [ -0.0007295500000000, -0.0015662900000000, -0.0001768500000000 ] - [ -0.0394634400000000, -0.0790751300000000, -0.0755082400000000 ] - [ 0.0005568800000000, 0.0011845500000000, -0.0002628700000000 ] - [ 0.0008131700000000, 0.0017326100000000, -0.0000907300000000 ] - [ 0.0007361500000000, 0.0015808100000000, -0.0001321800000000 ] - [ -0.0016168200000000, 0.0130709400000000, -0.0059044200000000 ] - [ -0.0001518000000000, 0.0001327500000000, -0.0008692400000000 ] - [ 0.0012818900000000, -0.0013650600000000, -0.0039519000000000 ] - [ -0.0003206900000000, 0.0002031400000000, -0.0011194100000000 ] - [ -0.0096620000000000, -0.0171084400000000, 0.0183694500000000 ] - [ -0.0007004000000000, -0.0015505300000000, 0.0004784600000000 ] - [ -0.0008425200000000, -0.0018756100000000, -0.0003613600000000 ] - [ -0.0009836100000000, -0.0018260900000000, -0.0000779700000000 ] - [ 0.0001714900000000, 0.0011005300000000, 0.0006183800000000 ] - [ 0.0004654200000000, 0.0003332700000000, 0.0007308000000000 ] - [ 0.0010076500000000, 0.0018344200000000, -0.0000795400000000 ] - [ 0.0007976700000000, 0.0018205800000000, -0.0002141100000000 ] - [ -0.0005199200000000, -0.0006363100000000, 0.0004229100000000 ] - [ -0.0039417600000000, -0.0043334000000000, -0.0004050600000000 ] - [ -0.0012510800000000, -0.0013463300000000, 0.0001388700000000 ] - [ -0.0003681500000000, -0.0002174300000000, -0.0000219600000000 ] - [ 0.0040841100000000, -0.0067039800000000, 0.0001558900000000 ] - [ 0.0005212200000000, -0.0014773600000000, -0.0000967500000000 ] - [ 0.0003333100000000, -0.0010350500000000, -0.0009748500000000 ] - [ 0.0008407900000000, -0.0015026200000000, -0.0003349100000000 ] - [ -0.0008215300000000, 0.0022872900000000, 0.0000761600000000 ] - [ -0.0057343900000000, 0.0048998600000000, -0.0001814300000000 ] - [ -0.0009303000000000, 0.0016123200000000, -0.0003237400000000 ] - [ -0.0002241500000000, 0.0007995300000000, -0.0012130300000000 ] - [ 0.0004729000000000, 0.0002878200000000, 0.0010489200000000 ] - [ -0.0015589300000000, -0.0018347000000000, 0.0004420200000000 ] - [ -0.0008531100000000, -0.0005277700000000, 0.0004314600000000 ] - [ 0.0006020500000000, 0.0003798400000000, 0.0010976400000000 ] - [ 0.0039800900000000, 0.0051417800000000, -0.0038144600000000 ] - [ 0.0004413600000000, 0.0005622700000000, 0.0004217600000000 ] - [ 0.0005357800000000, 0.0005299800000000, -0.0004498400000000 ] - [ 0.0010402500000000, 0.0010463700000000, 0.0001969500000000 ] - [ -0.0034502500000000, 0.0276732300000000, 0.1759046600000000 ] - [ -0.0001554400000000, 0.0002110300000000, 0.0013647000000000 ] - [ -0.0001230600000000, 0.0000457500000000, -0.0005306600000000 ] - [ -0.0001770800000000, 0.0000284900000000, 0.0005550500000000 ] - [ -0.0043968300000000, 0.0054297700000000, 0.0014179500000000 ] - [ -0.0007972100000000, 0.0009057500000000, -0.0002010900000000 ] - [ 0.0001620100000000, -0.0005608600000000, -0.0008140700000000 ] - [ -0.0009960700000000, 0.0009703200000000, -0.0004322700000000 ] - [ 0.0002155500000000, -0.0004093000000000, -0.0004117200000000 ] - [ 0.0041738000000000, -0.0073520300000000, 0.0018366500000000 ] - [ 0.0010772300000000, -0.0009990900000000, -0.0004401400000000 ] - [ -0.0001125500000000, 0.0004539300000000, -0.0008151300000000 ] - [ 0.0034891600000000, 0.0046207100000000, 0.0004058800000000 ] - [ -0.0005173800000000, -0.0002485300000000, 0.0007310100000000 ] - [ -0.0010602800000000, -0.0008611600000000, 0.0001990900000000 ] - [ 0.0005885000000000, 0.0001066000000000, 0.0008330000000000 ] - [ 0.0019615100000000, -0.0038464000000000, 0.0018232200000000 ] - [ -0.0003703800000000, 0.0005962200000000, -0.0002584000000000 ] - [ -0.0003431800000000, 0.0007367200000000, -0.0019910200000000 ] - [ 0.0001593700000000, 0.0001860000000000, -0.0015559900000000 ] - [ -0.0001645200000000, -0.0005990200000000, 0.0014321200000000 ] - [ -0.0023805800000000, -0.0037287400000000, 0.0050081100000000 ] - [ 0.0001491200000000, -0.0000401800000000, 0.0005478100000000 ] - [ 0.0000858900000000, -0.0001096000000000, -0.0004807400000000 ] - [ -0.0005604600000000, -0.0000196900000000, 0.0007791800000000 ] - [ -0.0018924000000000, 0.0035535400000000, 0.0007660900000000 ] - [ -0.0003184800000000, -0.0001022600000000, -0.0017923600000000 ] - [ 0.0004802700000000, -0.0011328600000000, -0.0017893700000000 ] - [ -0.0002749400000000, 0.0003746900000000, -0.0009332400000000 ] - [ 0.0156160900000000, -0.0014305400000000, -0.0101131200000000 ] - [ 0.0003240000000000, -0.0002517200000000, -0.0010841600000000 ] - [ -0.0009740000000000, 0.0014208200000000, -0.0035936800000000 ]