# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a9f26ceb-26f5-4c4c-8244-4e78a94c6149/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 K2Si3SnO9 / P6_3/m (176) / materials id 18243](https://mdr.nims.go.jp/datasets/57322064-8044-4399-a41f-f020c623dd98) ## 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: "P6_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.896657770000000, 0.000000010000000, 0.000000000000000 ] # a - [ -3.448328890000000, 5.972680810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.103031789999999 ] # c points: - symbol: O # 1 coordinates: [ 0.761569150000000, 0.746141890000000, 0.613100640000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.746141890000000, 0.984572730000000, 0.113100640000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.015427270000000, 0.761569150000000, 0.113100640000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.984572730000000, 0.238430850000000, 0.613100640000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.253858110000000, 0.015427270000000, 0.613100640000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.238430850000000, 0.253858110000000, 0.113100640000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.238430850000000, 0.253858110000000, 0.386899360000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.253858110000000, 0.015427270000000, 0.886899360000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.984572730000000, 0.238430850000000, 0.886899360000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.015427270000000, 0.761569150000000, 0.386899360000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.746141890000000, 0.984572730000000, 0.386899360000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.761569150000000, 0.746141890000000, 0.886899360000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.915139650000000, 0.514479130000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.514479130000000, 0.599339480000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.400660520000000, 0.915139650000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.599339480000000, 0.084860350000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.485520870000000, 0.400660520000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.084860350000000, 0.485520870000000, 0.250000000000000 ] mass: 15.999400 - symbol: Si # 19 coordinates: [ 0.254871320000000, 0.381534520000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.381534520000000, 0.126663200000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.873336800000000, 0.254871320000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.126663200000000, 0.745128680000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.618465480000000, 0.873336800000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.745128680000000, 0.618465480000000, 0.750000000000000 ] mass: 28.085500 - symbol: K # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.945000990000000 ] mass: 39.098300 - symbol: K # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.445000990000000 ] mass: 39.098300 - symbol: K # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.554999010000000 ] mass: 39.098300 - symbol: K # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.054999010000000 ] mass: 39.098300 - symbol: Sn # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.144997770298649, 0.083714502115913, 0.000000000000000 ] # a* - [ -0.000000000242768, 0.167429003989057, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.098980189391248 ] # c*unit_cell: lattice: - [ 6.896657770000000, 0.000000010000000, 0.000000000000000 ] # a - [ -3.448328890000000, 5.972680810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.103031789999999 ] # c points: - symbol: O # 1 coordinates: [ 0.761569150000000, 0.746141890000000, 0.613100640000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.746141890000000, 0.984572730000000, 0.113100640000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.015427270000000, 0.761569150000000, 0.113100640000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.984572730000000, 0.238430850000000, 0.613100640000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.253858110000000, 0.015427270000000, 0.613100640000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.238430850000000, 0.253858110000000, 0.113100640000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.238430850000000, 0.253858110000000, 0.386899360000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.253858110000000, 0.015427270000000, 0.886899360000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.984572730000000, 0.238430850000000, 0.886899360000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.015427270000000, 0.761569150000000, 0.386899360000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.746141890000000, 0.984572730000000, 0.386899360000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.761569150000000, 0.746141890000000, 0.886899360000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.915139650000000, 0.514479130000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.514479130000000, 0.599339480000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.400660520000000, 0.915139650000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.599339480000000, 0.084860350000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.485520870000000, 0.400660520000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.084860350000000, 0.485520870000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.254871320000000, 0.381534520000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.381534520000000, 0.126663200000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.873336800000000, 0.254871320000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.126663200000000, 0.745128680000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.618465480000000, 0.873336800000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.745128680000000, 0.618465480000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 24 - symbol: K # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.945000990000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.445000990000000 ] mass: 39.098300 reduced_to: 26 - symbol: K # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.554999010000000 ] mass: 39.098300 reduced_to: 27 - symbol: K # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.054999010000000 ] mass: 39.098300 reduced_to: 28 - symbol: Sn # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 30supercell: lattice: - [ 13.793315540000000, 0.000000020000000, 0.000000000000000 ] # a - [ -6.896657780000000, 11.945361620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.103031789999999 ] # c points: - symbol: O # 1 coordinates: [ 0.380784575000000, 0.373070945000000, 0.613100640000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.880784575000000, 0.373070945000000, 0.613100640000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.380784575000000, 0.873070945000000, 0.613100640000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.880784575000000, 0.873070945000000, 0.613100640000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.373070945000000, 0.492286365000000, 0.113100640000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.873070945000000, 0.492286365000000, 0.113100640000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.373070945000000, 0.992286365000000, 0.113100640000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.873070945000000, 0.992286365000000, 0.113100640000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.007713635000000, 0.380784575000000, 0.113100640000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.507713635000000, 0.380784575000000, 0.113100640000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.007713635000000, 0.880784575000000, 0.113100640000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.507713635000000, 0.880784575000000, 0.113100640000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.492286365000000, 0.119215425000000, 0.613100640000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.992286365000000, 0.119215425000000, 0.613100640000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.492286365000000, 0.619215425000000, 0.613100640000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.992286365000000, 0.619215425000000, 0.613100640000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.126929055000000, 0.007713635000000, 0.613100640000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.626929055000000, 0.007713635000000, 0.613100640000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.126929055000000, 0.507713635000000, 0.613100640000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.626929055000000, 0.507713635000000, 0.613100640000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.119215425000000, 0.126929055000000, 0.113100640000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.619215425000000, 0.126929055000000, 0.113100640000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.119215425000000, 0.626929055000000, 0.113100640000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.619215425000000, 0.626929055000000, 0.113100640000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.119215425000000, 0.126929055000000, 0.386899360000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.619215425000000, 0.126929055000000, 0.386899360000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.119215425000000, 0.626929055000000, 0.386899360000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.619215425000000, 0.626929055000000, 0.386899360000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.126929055000000, 0.007713635000000, 0.886899360000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.626929055000000, 0.007713635000000, 0.886899360000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.126929055000000, 0.507713635000000, 0.886899360000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.626929055000000, 0.507713635000000, 0.886899360000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.492286365000000, 0.119215425000000, 0.886899360000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.992286365000000, 0.119215425000000, 0.886899360000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.492286365000000, 0.619215425000000, 0.886899360000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.992286365000000, 0.619215425000000, 0.886899360000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.007713635000000, 0.380784575000000, 0.386899360000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.507713635000000, 0.380784575000000, 0.386899360000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.007713635000000, 0.880784575000000, 0.386899360000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.507713635000000, 0.880784575000000, 0.386899360000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.373070945000000, 0.492286365000000, 0.386899360000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.873070945000000, 0.492286365000000, 0.386899360000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.373070945000000, 0.992286365000000, 0.386899360000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.873070945000000, 0.992286365000000, 0.386899360000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.380784575000000, 0.373070945000000, 0.886899360000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.880784575000000, 0.373070945000000, 0.886899360000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.380784575000000, 0.873070945000000, 0.886899360000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.880784575000000, 0.873070945000000, 0.886899360000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.457569825000000, 0.257239565000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.957569825000000, 0.257239565000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.457569825000000, 0.757239565000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.957569825000000, 0.757239565000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.257239565000000, 0.299669740000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.757239565000000, 0.299669740000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.257239565000000, 0.799669740000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.757239565000000, 0.799669740000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.200330260000000, 0.457569825000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.700330260000000, 0.457569825000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.200330260000000, 0.957569825000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.700330260000000, 0.957569825000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.299669740000000, 0.042430175000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.799669740000000, 0.042430175000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.299669740000000, 0.542430175000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.799669740000000, 0.542430175000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.242760435000000, 0.200330260000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.742760435000000, 0.200330260000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.242760435000000, 0.700330260000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.742760435000000, 0.700330260000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.042430175000000, 0.242760435000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.542430175000000, 0.242760435000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.042430175000000, 0.742760435000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.542430175000000, 0.742760435000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: Si # 73 coordinates: [ 0.127435660000000, 0.190767260000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 74 coordinates: [ 0.627435660000000, 0.190767260000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 75 coordinates: [ 0.127435660000000, 0.690767260000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 76 coordinates: [ 0.627435660000000, 0.690767260000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 77 coordinates: [ 0.190767260000000, 0.063331600000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 78 coordinates: [ 0.690767260000000, 0.063331600000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 79 coordinates: [ 0.190767260000000, 0.563331600000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 80 coordinates: [ 0.690767260000000, 0.563331600000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 81 coordinates: [ 0.436668400000000, 0.127435660000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 82 coordinates: [ 0.936668400000000, 0.127435660000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 83 coordinates: [ 0.436668400000000, 0.627435660000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 84 coordinates: [ 0.936668400000000, 0.627435660000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 85 coordinates: [ 0.063331600000000, 0.372564340000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 86 coordinates: [ 0.563331600000000, 0.372564340000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 87 coordinates: [ 0.063331600000000, 0.872564340000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 88 coordinates: [ 0.563331600000000, 0.872564340000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 89 coordinates: [ 0.309232740000000, 0.436668400000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 90 coordinates: [ 0.809232740000000, 0.436668400000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 91 coordinates: [ 0.309232740000000, 0.936668400000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 92 coordinates: [ 0.809232740000000, 0.936668400000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 93 coordinates: [ 0.372564340000000, 0.309232740000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 94 coordinates: [ 0.872564340000000, 0.309232740000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 95 coordinates: [ 0.372564340000000, 0.809232740000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 96 coordinates: [ 0.872564340000000, 0.809232740000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 93 - symbol: K # 97 coordinates: [ 0.166666665000000, 0.333333335000000, 0.945000990000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 98 coordinates: [ 0.666666665000000, 0.333333335000000, 0.945000990000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.945000990000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.945000990000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.445000990000000 ] mass: 39.098300 reduced_to: 101 - symbol: K # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.445000990000000 ] mass: 39.098300 reduced_to: 101 - symbol: K # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.445000990000000 ] mass: 39.098300 reduced_to: 101 - symbol: K # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.445000990000000 ] mass: 39.098300 reduced_to: 101 - symbol: K # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.554999010000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.554999010000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.554999010000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.554999010000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 109 coordinates: [ 0.333333335000000, 0.166666665000000, 0.054999010000000 ] mass: 39.098300 reduced_to: 109 - symbol: K # 110 coordinates: [ 0.833333335000000, 0.166666665000000, 0.054999010000000 ] mass: 39.098300 reduced_to: 109 - symbol: K # 111 coordinates: [ 0.333333335000000, 0.666666665000000, 0.054999010000000 ] mass: 39.098300 reduced_to: 109 - symbol: K # 112 coordinates: [ 0.833333335000000, 0.666666665000000, 0.054999010000000 ] mass: 39.098300 reduced_to: 109 - symbol: Sn # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 113 - symbol: Sn # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 113 - symbol: Sn # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 113 - symbol: Sn # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 113 - symbol: Sn # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 117 - symbol: Sn # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 117 - symbol: Sn # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 117 - symbol: Sn # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 117born_effective_charge:- # 1 (O) - [ -1.255894100000000, -0.071166780000000, 0.014234830000000 ] - [ -0.038359890000000, -1.905582410000000, 0.737645140000000 ] - [ -0.063982650000000, 0.585724850000000, -2.133672080000000 ]- # 2 (O) - [ -1.790586771856778, -0.270345067774231, 0.645936843618406 ] - [ -0.237538178121147, -1.370889738143222, 0.356494845178941 ] - [ 0.475261276038041, 0.348273025472896, -2.133672080000000 ]- # 3 (O) - [ -1.695733893173379, 0.292301511887464, -0.631702013618406 ] - [ 0.325108404255541, -1.465742616826621, 0.381150294821059 ] - [ -0.539243926038041, 0.237451824527104, -2.133672080000000 ]- # 4 (O) - [ -1.695733893173379, 0.292301511887464, 0.631702013618406 ] - [ 0.325108404255541, -1.465742616826621, -0.381150294821059 ] - [ 0.539243926038041, -0.237451824527104, -2.133672080000000 ]- # 5 (O) - [ -1.790586771856778, -0.270345067774231, -0.645936843618406 ] - [ -0.237538178121147, -1.370889738143222, -0.356494845178941 ] - [ -0.475261276038041, -0.348273025472896, -2.133672080000000 ]- # 6 (O) - [ -1.255894100000000, -0.071166780000000, -0.014234830000000 ] - [ -0.038359890000000, -1.905582410000000, -0.737645140000000 ] - [ 0.063982650000000, -0.585724850000000, -2.133672080000000 ]- # 7 (O) - [ -1.255894100000000, -0.071166780000000, 0.014234830000000 ] - [ -0.038359890000000, -1.905582410000000, 0.737645140000000 ] - [ -0.063982650000000, 0.585724850000000, -2.133672080000000 ]- # 8 (O) - [ -1.790586771856778, -0.270345067774231, 0.645936843618406 ] - [ -0.237538178121147, -1.370889738143222, 0.356494845178941 ] - [ 0.475261276038041, 0.348273025472896, -2.133672080000000 ]- # 9 (O) - [ -1.695733893173379, 0.292301511887464, -0.631702013618406 ] - [ 0.325108404255541, -1.465742616826621, 0.381150294821059 ] - [ -0.539243926038041, 0.237451824527104, -2.133672080000000 ]- # 10 (O) - [ -1.695733893173379, 0.292301511887464, 0.631702013618406 ] - [ 0.325108404255541, -1.465742616826621, -0.381150294821059 ] - [ 0.539243926038041, -0.237451824527104, -2.133672080000000 ]- # 11 (O) - [ -1.790586771856778, -0.270345067774231, -0.645936843618406 ] - [ -0.237538178121147, -1.370889738143222, -0.356494845178941 ] - [ -0.475261276038041, -0.348273025472896, -2.133672080000000 ]- # 12 (O) - [ -1.255894100000000, -0.071166780000000, -0.014234830000000 ] - [ -0.038359890000000, -1.905582410000000, -0.737645140000000 ] - [ 0.063982650000000, -0.585724850000000, -2.133672080000000 ]- # 13 (O) - [ -2.010765080000000, 0.699850070000000, 0.000000000000000 ] - [ 0.875067520000000, -2.159486220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.119948420000000 ]- # 14 (O) - [ -1.440346614367945, -0.545736261392269, 0.000000000000000 ] - [ -0.370518818359231, -2.729904685632055, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.119948420000000 ]- # 15 (O) - [ -2.804265255793123, -0.416939977139402, 0.000000000000000 ] - [ -0.241722531786550, -1.365986044206877, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.119948420000000 ]- # 16 (O) - [ -2.804265255793123, -0.416939977139402, 0.000000000000000 ] - [ -0.241722531786550, -1.365986044206877, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.119948420000000 ]- # 17 (O) - [ -1.440346614367945, -0.545736261392269, 0.000000000000000 ] - [ -0.370518818359231, -2.729904685632055, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.119948420000000 ]- # 18 (O) - [ -2.010765080000000, 0.699850070000000, 0.000000000000000 ] - [ 0.875067520000000, -2.159486220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.119948420000000 ]- # 19 (Si) - [ 2.673429540000000, 0.072350000000000, 0.000000000000000 ] - [ -0.380127400000000, 3.543355260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.110255110000000 ]- # 20 (Si) - [ 3.192602307145565, 0.679871934518610, 0.000000000000000 ] - [ 0.227394536939343, 3.024182492854434, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.110255110000000 ]- # 21 (Si) - [ 3.459145353270373, -0.073505836588147, 0.000000000000000 ] - [ -0.525983238285122, 2.757639446729626, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.110255110000000 ]- # 22 (Si) - [ 3.459145353270373, -0.073505836588147, 0.000000000000000 ] - [ -0.525983238285122, 2.757639446729626, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.110255110000000 ]- # 23 (Si) - [ 3.192602307145565, 0.679871934518610, 0.000000000000000 ] - [ 0.227394536939343, 3.024182492854434, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.110255110000000 ]- # 24 (Si) - [ 2.673429540000000, 0.072350000000000, 0.000000000000000 ] - [ -0.380127400000000, 3.543355260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.110255110000000 ]- # 25 (K) - [ 1.295170920000000, 0.006385380000000, 0.000000000000000 ] - [ -0.006385380000000, 1.295170920000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.130671000000000 ]- # 26 (K) - [ 1.295170920019783, 0.006385379979290, 0.000000000000000 ] - [ -0.006385380020710, 1.295170919980217, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.130671000000000 ]- # 27 (K) - [ 1.295170920019783, 0.006385379979290, 0.000000000000000 ] - [ -0.006385380020710, 1.295170919980217, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.130671000000000 ]- # 28 (K) - [ 1.295170920000000, 0.006385380000000, 0.000000000000000 ] - [ -0.006385380000000, 1.295170920000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.130671000000000 ]- # 29 (Sn) - [ 3.824287440000000, -0.330240000000000, 0.000000000000000 ] - [ 0.330239990000000, 3.824287440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.569770400000000 ]- # 30 (Sn) - [ 3.824287434646730, -0.330239991428937, 0.000000000000000 ] - [ 0.330239998571063, 3.824287445353270, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.569770400000000 ]dielectric_constant: - [ 2.750802930000000, -0.000000660000000, 0.000000000000000 ] - [ 0.000000660000000, 2.750802930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.781503540000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000144998, 0.0000000000000000 ] forces: - [ -0.0783242100000000, -0.0057902900000000, -0.0236824400000000 ] - [ 0.0006497100000000, -0.0000099400000000, -0.0004578600000000 ] - [ -0.0002671000000000, -0.0009499500000000, -0.0001121600000000 ] - [ -0.0001499300000000, 0.0008553300000000, -0.0007997600000000 ] - [ -0.0010047900000000, 0.0000687200000000, 0.0007914800000000 ] - [ 0.0004751500000000, 0.0003607400000000, -0.0006665100000000 ] - [ -0.0005308200000000, -0.0001978300000000, -0.0000483200000000 ] - [ -0.0000245300000000, 0.0005054800000000, -0.0004675400000000 ] - [ 0.0005610100000000, -0.0004321600000000, -0.0000141200000000 ] - [ -0.0009795200000000, -0.0000894700000000, -0.0020193500000000 ] - [ -0.0001058100000000, -0.0000237900000000, -0.0004913800000000 ] - [ 0.0000460400000000, -0.0005462200000000, -0.0003123900000000 ] - [ 0.0012838500000000, -0.0016659000000000, -0.0016809500000000 ] - [ 0.0007323200000000, 0.0016909300000000, -0.0007095300000000 ] - [ -0.0033344700000000, -0.0021896400000000, 0.0002666700000000 ] - [ 0.0009832200000000, 0.0002417900000000, -0.0007312800000000 ] - [ -0.0002064600000000, 0.0008079900000000, -0.0001870100000000 ] - [ 0.0007846700000000, -0.0003563400000000, -0.0002369800000000 ] - [ 0.0018897400000000, -0.0010213900000000, -0.0003306600000000 ] - [ 0.0082657800000000, 0.0089135200000000, 0.0021693000000000 ] - [ 0.0001789500000000, 0.0005181200000000, -0.0000378100000000 ] - [ 0.0006996800000000, -0.0001073100000000, -0.0002952300000000 ] - [ 0.0005512300000000, -0.0000822000000000, -0.0004323200000000 ] - [ -0.0001331700000000, 0.0004067600000000, -0.0003573600000000 ] - [ 0.0002699700000000, 0.0011962100000000, 0.0010554100000000 ] - [ 0.0006806500000000, -0.0001856400000000, 0.0003117100000000 ] - [ 0.0006474400000000, -0.0002165400000000, 0.0006414800000000 ] - [ -0.0002904100000000, 0.0013320700000000, -0.0006295400000000 ] - [ 0.0001454500000000, 0.0012665100000000, -0.0002375100000000 ] - [ 0.0008841500000000, -0.0003538500000000, 0.0001348000000000 ] - [ 0.0012604800000000, -0.0002382300000000, -0.0003780100000000 ] - [ -0.0004117200000000, 0.0002577400000000, 0.0025067500000000 ] - [ 0.0020992700000000, -0.0023901900000000, 0.0025066500000000 ] - [ 0.0003334100000000, 0.0007735400000000, 0.0000231800000000 ] - [ -0.0011302900000000, 0.0001525800000000, -0.0001851100000000 ] - [ 0.0008921100000000, 0.0003499700000000, 0.0007253500000000 ] - [ 0.0010461800000000, -0.0006533700000000, 0.0008040000000000 ] - [ 0.0023848100000000, 0.0005421800000000, -0.0079798100000000 ] - [ -0.0001426900000000, 0.0001552400000000, 0.0005194300000000 ] - [ 0.0000306000000000, -0.0006027500000000, 0.0003661900000000 ] - [ -0.0011850900000000, -0.0025837800000000, 0.0058047900000000 ] - [ 0.0006843500000000, 0.0003226000000000, 0.0005605600000000 ] - [ -0.0004556900000000, -0.0002119400000000, 0.0001152000000000 ] - [ 0.0000964600000000, 0.0006404300000000, 0.0006698100000000 ] - [ -0.0079415200000000, -0.0014452900000000, -0.0026058300000000 ] - [ 0.0003966200000000, -0.0001119200000000, 0.0003488000000000 ] - [ -0.0002893300000000, -0.0010168200000000, 0.0000086100000000 ] - [ -0.0000878900000000, 0.0007430400000000, 0.0008004200000000 ] - [ 0.0093418300000000, -0.0174280600000000, 0.0120749700000000 ] - [ 0.0018617800000000, 0.0002359800000000, -0.0003322700000000 ] - [ 0.0005309200000000, -0.0007870000000000, 0.0000425800000000 ] - [ 0.0010331500000000, 0.0007641200000000, -0.0000128900000000 ] - [ 0.0001591100000000, -0.0001513100000000, 0.0008255000000000 ] - [ 0.0010320900000000, -0.0003900700000000, -0.0000103800000000 ] - [ 0.0003855900000000, -0.0009768400000000, 0.0000373600000000 ] - [ 0.0005450400000000, 0.0001090300000000, -0.0000640100000000 ] - [ 0.0006040200000000, 0.0006188400000000, 0.0005343600000000 ] - [ 0.0015824200000000, 0.0009522600000000, -0.0005415200000000 ] - [ -0.0002474800000000, 0.0005315500000000, 0.0000021400000000 ] - [ 0.0004883900000000, 0.0007206700000000, 0.0000399500000000 ] - [ -0.0034778400000000, -0.0021613000000000, -0.0000082100000000 ] - [ 0.0008217400000000, -0.0002724600000000, -0.0001265100000000 ] - [ 0.0013652000000000, -0.0038678900000000, -0.0014717400000000 ] - [ 0.0024960100000000, 0.0003301200000000, 0.0011990500000000 ] - [ -0.0041164000000000, 0.0143088600000000, -0.0073953000000000 ] - [ 0.0003364900000000, 0.0006492900000000, 0.0000002700000000 ] - [ -0.0000801000000000, -0.0009914400000000, -0.0000969500000000 ] - [ -0.0000472700000000, 0.0031401700000000, 0.0008906600000000 ] - [ -0.0003606600000000, -0.0000773500000000, 0.0004017000000000 ] - [ 0.0002392500000000, -0.0009157500000000, -0.0005147400000000 ] - [ -0.0005499300000000, -0.0001481400000000, 0.0000195100000000 ] - [ -0.0010085800000000, -0.0001509100000000, -0.0000228200000000 ] - [ -0.0001335700000000, -0.0006362600000000, -0.0011738600000000 ] - [ -0.0010368500000000, 0.0002411200000000, -0.0000086500000000 ] - [ -0.0003087800000000, 0.0003729000000000, -0.0001586800000000 ] - [ 0.0005040700000000, -0.0006621900000000, 0.0003976600000000 ] - [ 0.0030580900000000, -0.0046583300000000, -0.0006258000000000 ] - [ -0.0011986300000000, 0.0000098500000000, 0.0000826300000000 ] - [ -0.0028714700000000, 0.0013324300000000, 0.0008501400000000 ] - [ -0.0021990100000000, -0.0039981000000000, -0.0071666400000000 ] - [ -0.0019573600000000, 0.0095645600000000, 0.0012218500000000 ] - [ -0.0013775800000000, -0.0009343600000000, 0.0008753600000000 ] - [ 0.0026270400000000, 0.0040013100000000, 0.0009006400000000 ] - [ -0.0020926900000000, -0.0012902800000000, 0.0001293400000000 ] - [ -0.0009272100000000, 0.0001498500000000, -0.0009114500000000 ] - [ -0.0017787100000000, 0.0003434000000000, 0.0031017600000000 ] - [ 0.0003820100000000, -0.0000535200000000, -0.0000555700000000 ] - [ -0.0002463400000000, 0.0002252400000000, -0.0000666200000000 ] - [ 0.0001667900000000, -0.0005327800000000, -0.0026510300000000 ] - [ -0.0013416300000000, -0.0002728300000000, 0.0000678000000000 ] - [ 0.0005367300000000, 0.0006235300000000, -0.0000061200000000 ] - [ -0.0002782500000000, -0.0007205100000000, -0.0001663100000000 ] - [ 0.0422502500000000, -0.0201353000000000, 0.0399230400000000 ] - [ -0.0016331700000000, 0.0001207100000000, 0.0001135300000000 ] - [ -0.0000366300000000, 0.0016160800000000, 0.0001090400000000 ] - [ -0.0006155900000000, -0.0018973300000000, 0.0000734300000000 ] - [ -0.0003662200000000, -0.0001254600000000, 0.0013237500000000 ] - [ -0.0008037600000000, -0.0001027400000000, -0.0001737500000000 ] - [ 0.0000631300000000, 0.0000616100000000, 0.0003076500000000 ] - [ 0.0000869000000000, -0.0000634900000000, 0.0003084300000000 ] - [ 0.0021844200000000, 0.0005883900000000, 0.0005778800000000 ] - [ -0.0006281300000000, -0.0001783100000000, 0.0002378200000000 ] - [ -0.0001685400000000, 0.0008444000000000, 0.0000902800000000 ] - [ -0.0005074800000000, -0.0006985200000000, 0.0007019400000000 ] - [ 0.0033946400000000, 0.0004220800000000, 0.0001756900000000 ] - [ -0.0019458100000000, 0.0004276100000000, 0.0001474900000000 ] - [ 0.0000390400000000, 0.0000876300000000, -0.0003047500000000 ] - [ 0.0001394100000000, -0.0001405900000000, -0.0003167600000000 ] - [ 0.0008728900000000, 0.0001906900000000, -0.0004958200000000 ] - [ -0.0004148100000000, -0.0000840600000000, -0.0003007000000000 ] - [ -0.0000007700000000, 0.0003790000000000, -0.0002119500000000 ] - [ -0.0001773900000000, -0.0003325800000000, -0.0004487400000000 ] - [ -0.0004726500000000, -0.0011635000000000, 0.0002636200000000 ] - [ -0.0007202500000000, 0.0016650400000000, -0.0007298500000000 ] - [ -0.0016711300000000, 0.0003097200000000, 0.0001570200000000 ] - [ 0.0033850500000000, -0.0001637600000000, -0.0005180200000000 ] - [ -0.0003327700000000, -0.0021796500000000, -0.0002339700000000 ] - [ -0.0007065400000000, 0.0016444200000000, 0.0005669800000000 ] - [ -0.0025676200000000, 0.0005716000000000, -0.0002786000000000 ] - [ 0.0269342000000000, 0.0225601600000000, -0.0162156300000000 ]- atom: 1 displacement: [ -0.0100000000000000, -0.0000000000144998, 0.0000000000000000 ] forces: - [ 0.0788946700000000, 0.0049843700000000, 0.0239630900000000 ] - [ -0.0012407300000000, -0.0002015100000000, -0.0003250100000000 ] - [ -0.0003211600000000, 0.0007418900000000, -0.0006716600000000 ] - [ -0.0004389000000000, -0.0010644600000000, 0.0000154900000000 ] - [ 0.0005346400000000, 0.0003340500000000, -0.0015906200000000 ] - [ -0.0009526800000000, 0.0000452900000000, -0.0001174200000000 ] - [ 0.0000526500000000, 0.0006047300000000, -0.0007352900000000 ] - [ -0.0004528900000000, -0.0000991500000000, -0.0003173000000000 ] - [ -0.0006745600000000, -0.0001846400000000, -0.0007746000000000 ] - [ 0.0008543600000000, -0.0005255600000000, 0.0012145200000000 ] - [ -0.0000077700000000, -0.0005892500000000, -0.0002950100000000 ] - [ -0.0001601400000000, -0.0000703800000000, -0.0004741800000000 ] - [ -0.0011739200000000, 0.0022822600000000, 0.0008978200000000 ] - [ -0.0006176400000000, -0.0010856500000000, -0.0000704900000000 ] - [ 0.0034583400000000, 0.0028058700000000, -0.0010448600000000 ] - [ -0.0008701600000000, 0.0003760900000000, -0.0000527400000000 ] - [ 0.0006891700000000, -0.0012042200000000, -0.0005875800000000 ] - [ -0.0003079900000000, -0.0000510100000000, -0.0005473700000000 ] - [ -0.0014189100000000, 0.0006238700000000, -0.0004498100000000 ] - [ -0.0076669000000000, -0.0092032000000000, -0.0029394200000000 ] - [ 0.0004114900000000, -0.0003081700000000, -0.0007481600000000 ] - [ -0.0001111500000000, 0.0003167700000000, -0.0004885800000000 ] - [ 0.0000364500000000, 0.0002946400000000, -0.0003493900000000 ] - [ 0.0007218400000000, -0.0001979900000000, -0.0004308300000000 ] - [ 0.0003233300000000, -0.0009913600000000, -0.0002745200000000 ] - [ -0.0000916600000000, 0.0003942200000000, 0.0004725200000000 ] - [ -0.0000591300000000, 0.0004305700000000, 0.0001393800000000 ] - [ 0.0008740800000000, -0.0011282700000000, 0.0014156000000000 ] - [ 0.0003355100000000, -0.0016621800000000, 0.0010150200000000 ] - [ -0.0004076600000000, -0.0000521600000000, 0.0006472800000000 ] - [ -0.0007834600000000, -0.0001681100000000, 0.0011649500000000 ] - [ 0.0008774200000000, -0.0006709100000000, -0.0017099400000000 ] - [ -0.0019852600000000, 0.0030057500000000, -0.0017205500000000 ] - [ -0.0002151600000000, -0.0001597800000000, 0.0007636800000000 ] - [ 0.0012485300000000, 0.0004523700000000, 0.0009707400000000 ] - [ -0.0007788600000000, 0.0002674200000000, 0.0000594000000000 ] - [ -0.0011654300000000, 0.0000405400000000, -0.0000273600000000 ] - [ -0.0024739400000000, -0.0011626900000000, 0.0086811900000000 ] - [ 0.0000286700000000, -0.0007709200000000, 0.0002669600000000 ] - [ -0.0001445300000000, -0.0000118900000000, 0.0004174300000000 ] - [ 0.0006930200000000, 0.0030086000000000, -0.0050580500000000 ] - [ -0.0011629500000000, 0.0000838500000000, 0.0002221000000000 ] - [ -0.0000247000000000, 0.0006200800000000, 0.0006698900000000 ] - [ -0.0005737000000000, -0.0002368900000000, 0.0001102000000000 ] - [ 0.0073412500000000, 0.0012418100000000, 0.0032936900000000 ] - [ -0.0009865200000000, -0.0000992200000000, 0.0004348400000000 ] - [ -0.0002996400000000, 0.0008078700000000, 0.0007746100000000 ] - [ -0.0004984200000000, -0.0009496000000000, -0.0000161300000000 ] - [ -0.0079548300000000, 0.0175784400000000, -0.0119304500000000 ] - [ -0.0005511900000000, 0.0000702800000000, 0.0003366300000000 ] - [ 0.0007904300000000, 0.0010982800000000, -0.0000446100000000 ] - [ 0.0002806600000000, -0.0004472600000000, 0.0000135800000000 ] - [ 0.0007705300000000, -0.0008300900000000, -0.0008307800000000 ] - [ -0.0001085900000000, -0.0005935600000000, 0.0000095900000000 ] - [ 0.0005407500000000, -0.0000014100000000, -0.0000379800000000 ] - [ 0.0003791500000000, -0.0010891600000000, 0.0000631300000000 ] - [ -0.0002061300000000, 0.0006751000000000, -0.0005387200000000 ] - [ -0.0011928800000000, 0.0003404400000000, 0.0005384100000000 ] - [ 0.0006381500000000, 0.0007663900000000, -0.0000028700000000 ] - [ -0.0000968300000000, 0.0005723100000000, -0.0000399800000000 ] - [ 0.0030748000000000, 0.0008690000000000, 0.0000058200000000 ] - [ -0.0012149700000000, -0.0010203900000000, 0.0001277200000000 ] - [ -0.0017617800000000, 0.0025993100000000, 0.0014872600000000 ] - [ -0.0028814400000000, -0.0016201700000000, -0.0011914200000000 ] - [ 0.0032236000000000, -0.0133187600000000, 0.0073901800000000 ] - [ -0.0012649100000000, 0.0003285500000000, 0.0000001600000000 ] - [ -0.0008429900000000, 0.0019801900000000, 0.0000975600000000 ] - [ -0.0008778500000000, -0.0021484600000000, -0.0008833400000000 ] - [ -0.0009483700000000, -0.0002367300000000, -0.0004065900000000 ] - [ -0.0015531300000000, 0.0006023100000000, 0.0005114400000000 ] - [ -0.0007606300000000, -0.0001569100000000, -0.0000206900000000 ] - [ -0.0003043500000000, -0.0001597600000000, 0.0000222800000000 ] - [ -0.0000426000000000, 0.0005308400000000, 0.0011838500000000 ] - [ 0.0008703800000000, -0.0003468400000000, 0.0000089700000000 ] - [ 0.0001396600000000, -0.0004868000000000, 0.0001594300000000 ] - [ -0.0006716000000000, 0.0005532600000000, -0.0003912300000000 ] - [ -0.0032223300000000, 0.0046875900000000, 0.0006185600000000 ] - [ 0.0010251600000000, 0.0000856900000000, -0.0000827200000000 ] - [ 0.0027002100000000, -0.0012484200000000, -0.0008591600000000 ] - [ 0.0020256500000000, 0.0040842700000000, 0.0071293100000000 ] - [ 0.0019750300000000, -0.0097744800000000, -0.0012178100000000 ] - [ 0.0013833500000000, 0.0007446100000000, -0.0008855400000000 ] - [ -0.0026518100000000, -0.0042063300000000, -0.0008900200000000 ] - [ 0.0020992100000000, 0.0010877900000000, -0.0001315000000000 ] - [ 0.0009153200000000, 0.0000462700000000, 0.0009231700000000 ] - [ 0.0017725900000000, -0.0001441800000000, -0.0030950000000000 ] - [ -0.0003893400000000, 0.0002461100000000, 0.0000568700000000 ] - [ 0.0002389400000000, -0.0000279500000000, 0.0000678400000000 ] - [ -0.0000034600000000, 0.0004301300000000, 0.0026553700000000 ] - [ 0.0015194500000000, 0.0001809400000000, -0.0000660200000000 ] - [ -0.0003605200000000, -0.0007196700000000, 0.0000040600000000 ] - [ 0.0004532800000000, 0.0006276700000000, 0.0001694600000000 ] - [ -0.0428720400000000, 0.0205340400000000, -0.0404776700000000 ] - [ 0.0018063100000000, -0.0000085600000000, -0.0001162600000000 ] - [ 0.0001994000000000, -0.0015112800000000, -0.0001104700000000 ] - [ 0.0007829500000000, 0.0019995700000000, -0.0000744900000000 ] - [ 0.0003572500000000, 0.0001286100000000, -0.0006945300000000 ] - [ 0.0008071400000000, 0.0001042800000000, 0.0008068000000000 ] - [ -0.0000617200000000, -0.0000637500000000, 0.0003261400000000 ] - [ -0.0000857200000000, 0.0000649300000000, 0.0003257600000000 ] - [ -0.0021817300000000, -0.0005975000000000, 0.0000452300000000 ] - [ 0.0006302200000000, 0.0001808200000000, 0.0003969800000000 ] - [ 0.0001654800000000, -0.0008485600000000, 0.0005446000000000 ] - [ 0.0005057200000000, 0.0006956200000000, -0.0000661700000000 ] - [ -0.0037852500000000, -0.0004946200000000, -0.0009080100000000 ] - [ 0.0019400800000000, -0.0004229300000000, -0.0007805700000000 ] - [ -0.0000379500000000, -0.0000899200000000, -0.0003296800000000 ] - [ -0.0001371700000000, 0.0001426600000000, -0.0003175400000000 ] - [ -0.0008703200000000, -0.0001964600000000, -0.0001340800000000 ] - [ 0.0004142500000000, 0.0000849500000000, -0.0003332000000000 ] - [ -0.0000022400000000, -0.0003798100000000, -0.0004223400000000 ] - [ 0.0001773300000000, 0.0003313800000000, -0.0001857300000000 ] - [ 0.0004643200000000, 0.0011610400000000, -0.0002593800000000 ] - [ 0.0007235500000000, -0.0016661100000000, 0.0007311900000000 ] - [ 0.0016716800000000, -0.0003103300000000, -0.0001588800000000 ] - [ -0.0033553500000000, 0.0002128400000000, 0.0005494800000000 ] - [ 0.0003236300000000, 0.0021858200000000, 0.0002313100000000 ] - [ 0.0007098400000000, -0.0016451500000000, -0.0005679500000000 ] - [ 0.0025762000000000, -0.0005777000000000, 0.0002811000000000 ] - [ -0.0271285600000000, -0.0221360800000000, 0.0158705800000000 ]- atom: 1 displacement: [ -0.0050000000180118, 0.0086602540274453, 0.0000000000000000 ] forces: - [ 0.0339478900000000, -0.1543864400000000, 0.1622462700000000 ] - [ -0.0006842900000000, -0.0006332500000000, -0.0001282600000000 ] - [ -0.0010395800000000, 0.0016978700000000, -0.0009892500000000 ] - [ 0.0004650600000000, 0.0007924000000000, -0.0005708600000000 ] - [ 0.0003029700000000, -0.0005513000000000, -0.0027829600000000 ] - [ -0.0004206800000000, 0.0000405200000000, -0.0003758200000000 ] - [ -0.0004178400000000, 0.0008125100000000, -0.0007745100000000 ] - [ 0.0001716200000000, 0.0005579700000000, -0.0007547500000000 ] - [ -0.0004952400000000, -0.0006246400000000, -0.0006430400000000 ] - [ 0.0003171200000000, -0.0011025300000000, -0.0006205300000000 ] - [ 0.0001734100000000, 0.0001300600000000, -0.0007533700000000 ] - [ -0.0005683300000000, 0.0004138500000000, -0.0007765900000000 ] - [ -0.0029162500000000, 0.0027705000000000, 0.0019994500000000 ] - [ 0.0009451900000000, -0.0000722500000000, -0.0001287700000000 ] - [ -0.0017641800000000, 0.0151362600000000, 0.0035398000000000 ] - [ -0.0001629700000000, 0.0005951900000000, -0.0003382200000000 ] - [ 0.0019841000000000, 0.0022256000000000, 0.0015086800000000 ] - [ -0.0004691300000000, 0.0004587100000000, -0.0003485300000000 ] - [ -0.0013265800000000, -0.0003271600000000, -0.0008692900000000 ] - [ 0.0054474900000000, -0.0011341600000000, 0.0024260400000000 ] - [ 0.0007090000000000, -0.0005766700000000, -0.0011893500000000 ] - [ -0.0000927800000000, -0.0000246400000000, -0.0009449200000000 ] - [ 0.0000005100000000, 0.0005006000000000, -0.0002060700000000 ] - [ 0.0007699700000000, 0.0001099500000000, -0.0007103900000000 ] - [ 0.0012539300000000, -0.0004681100000000, 0.0013053800000000 ] - [ -0.0001496700000000, 0.0000626200000000, 0.0008037700000000 ] - [ -0.0001644100000000, 0.0005469100000000, 0.0000251400000000 ] - [ 0.0016492900000000, 0.0013256800000000, -0.0014238400000000 ] - [ 0.0018665400000000, 0.0030930000000000, -0.0021181000000000 ] - [ -0.0005033500000000, 0.0003341600000000, 0.0005532100000000 ] - [ -0.0010586400000000, -0.0006349900000000, 0.0013803900000000 ] - [ 0.0005325600000000, -0.0014068400000000, 0.0011407200000000 ] - [ -0.0036085600000000, 0.0038295900000000, -0.0030875700000000 ] - [ 0.0010773400000000, 0.0002729400000000, 0.0003361100000000 ] - [ 0.0009508400000000, -0.0001228000000000, 0.0036194300000000 ] - [ -0.0000382600000000, 0.0005820000000000, 0.0004771800000000 ] - [ -0.0005844700000000, -0.0005430100000000, 0.0002724800000000 ] - [ 0.0013201300000000, -0.0044461100000000, 0.0006904600000000 ] - [ 0.0002102300000000, 0.0001900500000000, 0.0006606600000000 ] - [ -0.0006342100000000, 0.0006599600000000, 0.0004881800000000 ] - [ -0.0040701200000000, 0.0008251400000000, -0.0117364800000000 ] - [ -0.0004221100000000, -0.0000018200000000, 0.0002546100000000 ] - [ -0.0008159700000000, 0.0011455300000000, 0.0008663300000000 ] - [ 0.0002535700000000, 0.0005864600000000, 0.0005898800000000 ] - [ 0.0023447900000000, -0.0082674100000000, 0.0001334300000000 ] - [ -0.0006448300000000, -0.0005805100000000, 0.0002346900000000 ] - [ -0.0010868700000000, 0.0018244600000000, 0.0012259800000000 ] - [ 0.0003371500000000, 0.0008214700000000, 0.0007617900000000 ] - [ -0.0160343400000000, 0.0157276600000000, -0.0154436300000000 ] - [ 0.0007618400000000, -0.0004915300000000, 0.0001411900000000 ] - [ -0.0024968300000000, 0.0034887100000000, 0.0015788000000000 ] - [ 0.0009005000000000, 0.0009355500000000, 0.0000458500000000 ] - [ 0.0003260500000000, -0.0034535900000000, -0.0005734100000000 ] - [ 0.0002303000000000, -0.0010994100000000, -0.0000355300000000 ] - [ 0.0003386900000000, 0.0006272500000000, -0.0000309800000000 ] - [ 0.0009201100000000, 0.0007160300000000, -0.0002681600000000 ] - [ -0.0018991300000000, -0.0005603200000000, -0.0009913000000000 ] - [ 0.0001366100000000, 0.0002443800000000, -0.0001131300000000 ] - [ 0.0003700100000000, 0.0013216000000000, 0.0001087000000000 ] - [ 0.0003490600000000, 0.0011861400000000, -0.0000724000000000 ] - [ -0.0005686900000000, 0.0029612700000000, -0.0000539100000000 ] - [ -0.0000759100000000, -0.0004577700000000, 0.0001013600000000 ] - [ -0.0050210200000000, 0.0008889100000000, 0.0023694000000000 ] - [ 0.0009899200000000, -0.0004189100000000, 0.0006598100000000 ] - [ 0.0070459000000000, 0.0187327000000000, -0.0136873200000000 ] - [ -0.0010014000000000, 0.0001845400000000, 0.0000462700000000 ] - [ -0.0015899600000000, 0.0020768400000000, 0.0000583200000000 ] - [ 0.0005730400000000, 0.0015074800000000, 0.0004529200000000 ] - [ -0.0003364500000000, -0.0012252800000000, -0.0000956600000000 ] - [ -0.0004324000000000, -0.0011031600000000, -0.0001570300000000 ] - [ -0.0009910900000000, 0.0005450800000000, -0.0000466300000000 ] - [ -0.0009410100000000, 0.0010766300000000, -0.0004292800000000 ] - [ -0.0005308700000000, 0.0023425000000000, -0.0001753500000000 ] - [ 0.0001433700000000, 0.0006010300000000, 0.0000086500000000 ] - [ 0.0003880600000000, -0.0011222000000000, 0.0002016500000000 ] - [ -0.0006015600000000, -0.0018309200000000, 0.0016853500000000 ] - [ -0.0006593800000000, -0.0113984300000000, -0.0007921100000000 ] - [ 0.0004819600000000, -0.0002879700000000, -0.0002150800000000 ] - [ 0.0043456600000000, -0.0004317300000000, -0.0004456300000000 ] - [ -0.0018616200000000, -0.0002591500000000, -0.0033922900000000 ] - [ 0.0068261900000000, -0.0120549200000000, -0.0009993600000000 ] - [ -0.0012154700000000, 0.0002799100000000, -0.0003433000000000 ] - [ 0.0053364000000000, -0.0049440200000000, -0.0108648700000000 ] - [ -0.0001842500000000, -0.0008841500000000, -0.0000437200000000 ] - [ 0.0011742200000000, 0.0015286700000000, 0.0003251900000000 ] - [ -0.0004954400000000, 0.0008505500000000, 0.0008982900000000 ] - [ -0.0001684200000000, -0.0008419400000000, 0.0000462900000000 ] - [ 0.0006425900000000, -0.0013774200000000, 0.0003148500000000 ] - [ 0.0019777400000000, 0.0052595900000000, 0.0060565800000000 ] - [ 0.0001867500000000, 0.0005444900000000, 0.0001473300000000 ] - [ 0.0003158400000000, -0.0014698400000000, -0.0002566300000000 ] - [ -0.0003787000000000, -0.0011601900000000, 0.0001309600000000 ] - [ -0.0382737400000000, 0.0882970700000000, -0.1024949600000000 ] - [ 0.0004529600000000, 0.0010114300000000, -0.0001225000000000 ] - [ 0.0029135800000000, -0.0032675100000000, -0.0000650500000000 ] - [ -0.0009129300000000, -0.0017637800000000, -0.0002146200000000 ] - [ -0.0004985600000000, 0.0013002400000000, 0.0005152900000000 ] - [ 0.0009094100000000, 0.0008934200000000, 0.0009405900000000 ] - [ 0.0002178400000000, -0.0008593100000000, 0.0004716600000000 ] - [ -0.0002638800000000, -0.0007007700000000, 0.0001150500000000 ] - [ -0.0000771500000000, -0.0009853300000000, -0.0021649900000000 ] - [ 0.0001585600000000, 0.0001242500000000, 0.0002498100000000 ] - [ 0.0013882300000000, -0.0011707600000000, 0.0008724000000000 ] - [ -0.0005370000000000, -0.0003082900000000, 0.0004351300000000 ] - [ -0.0020613100000000, 0.0023676700000000, -0.0012772400000000 ] - [ 0.0011832100000000, 0.0011160000000000, -0.0009314700000000 ] - [ 0.0002164600000000, -0.0009395400000000, -0.0004617400000000 ] - [ -0.0005774900000000, -0.0015603100000000, -0.0001099400000000 ] - [ -0.0001519500000000, 0.0001877300000000, 0.0009554900000000 ] - [ 0.0000983600000000, 0.0001072800000000, -0.0002092000000000 ] - [ 0.0004387500000000, -0.0004624800000000, -0.0004914000000000 ] - [ -0.0002549400000000, -0.0001589300000000, -0.0003143900000000 ] - [ -0.0024437100000000, -0.0008642500000000, 0.0016730900000000 ] - [ 0.0019270300000000, -0.0027914700000000, 0.0014563800000000 ] - [ 0.0010509300000000, 0.0001665700000000, -0.0003069200000000 ] - [ -0.0017717000000000, 0.0038536300000000, 0.0002183000000000 ] - [ -0.0026554900000000, -0.0009973700000000, -0.0013363000000000 ] - [ 0.0022527300000000, -0.0028861500000000, -0.0011969100000000 ] - [ 0.0014009800000000, 0.0001205800000000, 0.0003370200000000 ] - [ 0.0057025800000000, 0.0369783500000000, -0.0176622200000000 ]- atom: 1 displacement: [ 0.0050000000180118, -0.0086602540274453, 0.0000000000000000 ] forces: - [ -0.0353250900000000, 0.1547115900000000, -0.1663926800000000 ] - [ 0.0000948200000000, 0.0004240800000000, -0.0006571200000000 ] - [ 0.0004498800000000, -0.0019071100000000, 0.0002042600000000 ] - [ -0.0010541700000000, -0.0010040200000000, -0.0002119800000000 ] - [ -0.0007694500000000, 0.0009495000000000, 0.0019738700000000 ] - [ -0.0000570600000000, 0.0003654700000000, -0.0004075700000000 ] - [ -0.0000603600000000, -0.0004066600000000, -0.0000072700000000 ] - [ -0.0006479100000000, -0.0001510300000000, -0.0000306300000000 ] - [ 0.0003809100000000, 0.0000071400000000, -0.0001440100000000 ] - [ -0.0004463500000000, 0.0004904400000000, -0.0001828900000000 ] - [ -0.0002889000000000, -0.0007444500000000, -0.0000324600000000 ] - [ 0.0004552100000000, -0.0010304000000000, -0.0000100700000000 ] - [ 0.0030383300000000, -0.0021611100000000, -0.0027921300000000 ] - [ -0.0008306600000000, 0.0006896400000000, -0.0006557300000000 ] - [ 0.0018773100000000, -0.0142797000000000, -0.0043046300000000 ] - [ 0.0002742000000000, 0.0000193800000000, -0.0004457100000000 ] - [ -0.0015116400000000, -0.0026316900000000, -0.0022925000000000 ] - [ 0.0009494700000000, -0.0008639700000000, -0.0004354200000000 ] - [ 0.0017998100000000, -0.0000828100000000, 0.0000830500000000 ] - [ -0.0049848500000000, 0.0006842700000000, -0.0032082300000000 ] - [ -0.0001215100000000, 0.0007884500000000, 0.0004069100000000 ] - [ 0.0006820600000000, 0.0002373700000000, 0.0001647400000000 ] - [ 0.0005856400000000, -0.0002925900000000, -0.0005778100000000 ] - [ -0.0001793500000000, 0.0000943500000000, -0.0000797300000000 ] - [ -0.0006662000000000, 0.0006802800000000, -0.0005202900000000 ] - [ 0.0007402500000000, 0.0001503100000000, -0.0000217100000000 ] - [ 0.0007505000000000, -0.0003387800000000, 0.0007592800000000 ] - [ -0.0010627700000000, -0.0011318300000000, 0.0022150500000000 ] - [ -0.0013919500000000, -0.0035061300000000, 0.0029094300000000 ] - [ 0.0009837700000000, -0.0007387700000000, 0.0002287700000000 ] - [ 0.0015316600000000, 0.0002248400000000, -0.0005927800000000 ] - [ -0.0000672400000000, 0.0009920200000000, -0.0003558900000000 ] - [ 0.0037363000000000, -0.0032282600000000, 0.0038907900000000 ] - [ -0.0009636800000000, 0.0003428500000000, 0.0004492100000000 ] - [ -0.0008267100000000, 0.0007211300000000, -0.0028113000000000 ] - [ 0.0001481300000000, 0.0000327300000000, 0.0003063200000000 ] - [ 0.0004710000000000, -0.0000735000000000, 0.0005126000000000 ] - [ -0.0014306800000000, 0.0038173000000000, 0.0000954100000000 ] - [ -0.0003266200000000, -0.0008068900000000, 0.0001266000000000 ] - [ 0.0005210000000000, -0.0012729700000000, 0.0002939500000000 ] - [ 0.0035370800000000, -0.0003902800000000, 0.0124006600000000 ] - [ -0.0000569800000000, 0.0004082700000000, 0.0005303200000000 ] - [ 0.0003380500000000, -0.0007410900000000, -0.0000836200000000 ] - [ -0.0007281800000000, -0.0001804300000000, 0.0001931100000000 ] - [ -0.0029714800000000, 0.0080724600000000, 0.0004713700000000 ] - [ 0.0000563000000000, 0.0003714000000000, 0.0005490400000000 ] - [ 0.0004963000000000, -0.0020344700000000, -0.0004403700000000 ] - [ -0.0009250400000000, -0.0010324500000000, 0.0000204500000000 ] - [ 0.0176031800000000, -0.0155510800000000, 0.0157296500000000 ] - [ 0.0005535500000000, 0.0008018100000000, -0.0001409200000000 ] - [ 0.0038009600000000, -0.0031696900000000, -0.0015685700000000 ] - [ 0.0004110800000000, -0.0006257700000000, -0.0000454900000000 ] - [ 0.0006012000000000, 0.0024686300000000, 0.0005697100000000 ] - [ 0.0006924900000000, 0.0001213500000000, 0.0000356000000000 ] - [ 0.0005850500000000, -0.0016110900000000, 0.0000302200000000 ] - [ 0.0000047300000000, -0.0016974400000000, 0.0002673800000000 ] - [ 0.0022870100000000, 0.0018467700000000, 0.0009861000000000 ] - [ 0.0002470200000000, 0.0010474500000000, 0.0001125800000000 ] - [ 0.0000172600000000, -0.0000293700000000, -0.0001104100000000 ] - [ 0.0000461300000000, 0.0001068000000000, 0.0000723200000000 ] - [ 0.0001646500000000, -0.0042601900000000, 0.0000548500000000 ] - [ -0.0003123800000000, -0.0008285900000000, -0.0001007800000000 ] - [ 0.0045931400000000, -0.0021707700000000, -0.0023447400000000 ] - [ -0.0013959500000000, -0.0008745700000000, -0.0006637800000000 ] - [ -0.0081268400000000, -0.0178461000000000, 0.0138591300000000 ] - [ 0.0000788700000000, 0.0007991100000000, -0.0000460300000000 ] - [ 0.0006618600000000, -0.0010967700000000, -0.0000586100000000 ] - [ -0.0014951400000000, -0.0005386600000000, -0.0004544600000000 ] - [ -0.0009735400000000, 0.0009144800000000, 0.0000954900000000 ] - [ -0.0008858300000000, 0.0008005200000000, 0.0001549500000000 ] - [ -0.0003191000000000, -0.0008523200000000, 0.0000461500000000 ] - [ -0.0003663500000000, -0.0013875500000000, 0.0004275900000000 ] - [ 0.0003602100000000, -0.0024549400000000, 0.0001771700000000 ] - [ -0.0003082800000000, -0.0007160200000000, -0.0000084700000000 ] - [ -0.0005557900000000, 0.0010145600000000, -0.0002016200000000 ] - [ 0.0004279800000000, 0.0017241400000000, -0.0016755400000000 ] - [ 0.0004928000000000, 0.0114888400000000, 0.0007872300000000 ] - [ -0.0006625700000000, 0.0003764800000000, 0.0002148600000000 ] - [ -0.0045052400000000, 0.0005320900000000, 0.0004460300000000 ] - [ 0.0016949000000000, 0.0003715000000000, 0.0034188900000000 ] - [ -0.0068316100000000, 0.0119028800000000, 0.0010006300000000 ] - [ 0.0012183100000000, -0.0004804500000000, 0.0003430900000000 ] - [ -0.0053094000000000, 0.0047249700000000, 0.0107999800000000 ] - [ 0.0002013500000000, 0.0006920800000000, 0.0000429200000000 ] - [ -0.0011824300000000, -0.0013286800000000, -0.0003250000000000 ] - [ 0.0005024700000000, -0.0006584700000000, -0.0009002900000000 ] - [ 0.0001654800000000, 0.0010390900000000, -0.0000457900000000 ] - [ -0.0006537700000000, 0.0015741300000000, -0.0003110600000000 ] - [ -0.0018068100000000, -0.0053458700000000, -0.0060341800000000 ] - [ -0.0000060000000000, -0.0006405700000000, -0.0001482500000000 ] - [ -0.0001376900000000, 0.0013796000000000, 0.0002578300000000 ] - [ 0.0005507000000000, 0.0010663100000000, -0.0001284100000000 ] - [ 0.0386214000000000, -0.0891891800000000, 0.1064020500000000 ] - [ -0.0002871700000000, -0.0009037600000000, 0.0001234300000000 ] - [ -0.0027398900000000, 0.0033744200000000, 0.0000638200000000 ] - [ 0.0010846700000000, 0.0018784200000000, 0.0002140500000000 ] - [ 0.0004861100000000, -0.0013012000000000, 0.0001214800000000 ] - [ -0.0009091800000000, -0.0008986200000000, -0.0003104000000000 ] - [ -0.0002151700000000, 0.0008605200000000, 0.0001606900000000 ] - [ 0.0002622200000000, 0.0007016400000000, 0.0005172900000000 ] - [ 0.0000957200000000, 0.0009322300000000, 0.0027690100000000 ] - [ -0.0001607700000000, -0.0001258300000000, 0.0003837600000000 ] - [ -0.0013838900000000, 0.0011683800000000, -0.0002355800000000 ] - [ 0.0005372800000000, 0.0003102500000000, 0.0001963900000000 ] - [ 0.0020266600000000, -0.0023817100000000, 0.0006292800000000 ] - [ -0.0011836700000000, -0.0011225800000000, 0.0003004900000000 ] - [ -0.0002138200000000, 0.0009414200000000, -0.0001710200000000 ] - [ 0.0005738600000000, 0.0015569000000000, -0.0005217800000000 ] - [ 0.0001561500000000, -0.0001973600000000, -0.0015885100000000 ] - [ -0.0001005300000000, -0.0001084400000000, -0.0004238900000000 ] - [ -0.0004405600000000, 0.0004639600000000, -0.0001424100000000 ] - [ 0.0002552500000000, 0.0001595800000000, -0.0003178900000000 ] - [ 0.0024451200000000, 0.0008627600000000, -0.0016733900000000 ] - [ -0.0019307100000000, 0.0027919400000000, -0.0014626100000000 ] - [ -0.0010485700000000, -0.0001652200000000, 0.0003064500000000 ] - [ 0.0017920400000000, -0.0037742700000000, -0.0001781800000000 ] - [ 0.0026571800000000, 0.0009956700000000, 0.0013365600000000 ] - [ -0.0022574500000000, 0.0028854900000000, 0.0012023600000000 ] - [ -0.0013971000000000, -0.0001188700000000, -0.0003359900000000 ] - [ -0.0050559800000000, -0.0364690100000000, 0.0169259600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0259966900000000, 0.1789577700000000, -0.3032044900000000 ] - [ -0.0003607300000000, 0.0001621400000000, -0.0008025700000000 ] - [ -0.0000143200000000, -0.0006331800000000, -0.0006471000000000 ] - [ -0.0007032800000000, -0.0005490900000000, -0.0005577100000000 ] - [ -0.0020806900000000, 0.0010156500000000, 0.0065177800000000 ] - [ -0.0006946100000000, 0.0000525000000000, 0.0002244200000000 ] - [ -0.0001066500000000, -0.0001620800000000, 0.0003729100000000 ] - [ -0.0005424600000000, -0.0000654200000000, 0.0001260000000000 ] - [ 0.0003241100000000, -0.0001332700000000, 0.0003707600000000 ] - [ 0.0023315100000000, -0.0003069100000000, 0.0065197800000000 ] - [ -0.0000721700000000, -0.0006164000000000, 0.0002260100000000 ] - [ 0.0003052400000000, -0.0006034500000000, 0.0001236500000000 ] - [ 0.0019584200000000, -0.0010203300000000, -0.0031132900000000 ] - [ -0.0004199000000000, 0.0005162700000000, -0.0011508600000000 ] - [ 0.0028806000000000, -0.0042944500000000, -0.0083137400000000 ] - [ 0.0000999700000000, 0.0001035400000000, -0.0006413400000000 ] - [ -0.0008685800000000, -0.0023336700000000, -0.0031143900000000 ] - [ 0.0005254800000000, -0.0004305300000000, -0.0006413300000000 ] - [ 0.0002975300000000, -0.0005407900000000, -0.0011493800000000 ] - [ -0.0043767700000000, -0.0021229200000000, -0.0083266200000000 ] - [ -0.0000634500000000, 0.0008179900000000, 0.0014455400000000 ] - [ 0.0001995400000000, 0.0006885500000000, 0.0005518300000000 ] - [ 0.0003348600000000, -0.0000848000000000, -0.0001836500000000 ] - [ 0.0002601100000000, 0.0004536200000000, 0.0013063700000000 ] - [ 0.0009591400000000, 0.0015410300000000, 0.0002772800000000 ] - [ 0.0002162300000000, 0.0005336600000000, -0.0000733900000000 ] - [ 0.0005448400000000, -0.0001737700000000, 0.0004933700000000 ] - [ -0.0007318600000000, -0.0025946300000000, 0.0021165100000000 ] - [ -0.0011370600000000, -0.0034421500000000, 0.0025536900000000 ] - [ 0.0006573100000000, -0.0003454000000000, 0.0003634500000000 ] - [ -0.0001875900000000, -0.0000200400000000, 0.0004013800000000 ] - [ 0.0028896900000000, 0.0019954400000000, -0.0012316000000000 ] - [ 0.0025690300000000, -0.0018634200000000, 0.0025503300000000 ] - [ -0.0009324800000000, -0.0000145700000000, 0.0004033800000000 ] - [ -0.0006966200000000, 0.0031851000000000, -0.0012299900000000 ] - [ -0.0001075800000000, 0.0001060700000000, 0.0003632600000000 ] - [ 0.0004168700000000, -0.0002621700000000, 0.0002947200000000 ] - [ -0.0120465900000000, 0.0003776000000000, 0.0169374000000000 ] - [ -0.0001953400000000, -0.0004249100000000, 0.0002029800000000 ] - [ 0.0001415900000000, -0.0007449100000000, 0.0002768500000000 ] - [ 0.0077346900000000, -0.0047208900000000, 0.0169244200000000 ] - [ -0.0006303100000000, 0.0001228800000000, 0.0002043000000000 ] - [ -0.0005348000000000, 0.0005117000000000, 0.0002915500000000 ] - [ -0.0003102100000000, 0.0001321100000000, 0.0002759400000000 ] - [ 0.0026643500000000, 0.0017827200000000, 0.0326363500000000 ] - [ -0.0002515100000000, 0.0001008000000000, 0.0005167800000000 ] - [ 0.0000893600000000, -0.0008470800000000, 0.0001956800000000 ] - [ -0.0007028200000000, -0.0007709200000000, 0.0001364400000000 ] - [ 0.0128708300000000, -0.0125227500000000, 0.0019104100000000 ] - [ 0.0002981800000000, 0.0005257400000000, -0.0003049400000000 ] - [ 0.0018371600000000, -0.0004177300000000, -0.0012022000000000 ] - [ 0.0005865500000000, -0.0003841900000000, -0.0001129900000000 ] - [ 0.0017130100000000, 0.0019374600000000, 0.0027371500000000 ] - [ 0.0000161800000000, -0.0000488800000000, 0.0001182800000000 ] - [ 0.0005270400000000, -0.0008451300000000, 0.0001866100000000 ] - [ 0.0001084300000000, -0.0014892000000000, 0.0005580400000000 ] - [ 0.0029854400000000, 0.0016455000000000, 0.0018466100000000 ] - [ -0.0022937200000000, 0.0001079800000000, 0.0017765600000000 ] - [ 0.0002372100000000, 0.0006595200000000, 0.0003266500000000 ] - [ 0.0001102200000000, 0.0002931900000000, 0.0001284400000000 ] - [ 0.0011265800000000, -0.0037322600000000, -0.0004688200000000 ] - [ -0.0004199200000000, -0.0007491500000000, -0.0001779500000000 ] - [ -0.0009273000000000, 0.0009427800000000, -0.0012286700000000 ] - [ -0.0009399900000000, -0.0009460300000000, -0.0012271200000000 ] - [ -0.0043931200000000, -0.0234661200000000, 0.0059902400000000 ] - [ -0.0002830200000000, 0.0007330600000000, -0.0001290900000000 ] - [ -0.0005854000000000, 0.0004302100000000, -0.0001832500000000 ] - [ -0.0007695100000000, -0.0001752000000000, -0.0009529000000000 ] - [ -0.0002495000000000, 0.0005427600000000, 0.0003793500000000 ] - [ -0.0027006600000000, 0.0019202100000000, 0.0019477200000000 ] - [ -0.0004685000000000, -0.0004681500000000, 0.0001210000000000 ] - [ -0.0003326000000000, -0.0012399700000000, 0.0006990700000000 ] - [ -0.0011354700000000, -0.0027025700000000, -0.0019735300000000 ] - [ 0.0015039000000000, -0.0014222900000000, -0.0002811900000000 ] - [ -0.0003188200000000, 0.0004152900000000, -0.0003152000000000 ] - [ 0.0002787000000000, 0.0017883200000000, -0.0032666900000000 ] - [ -0.0004678900000000, 0.0115794900000000, 0.0023312500000000 ] - [ -0.0002500700000000, 0.0000730700000000, 0.0003094700000000 ] - [ 0.0010729600000000, 0.0002538600000000, 0.0008825400000000 ] - [ -0.0007643400000000, -0.0002007200000000, 0.0063520700000000 ] - [ -0.0054811900000000, 0.0077299500000000, 0.0017955900000000 ] - [ 0.0010852300000000, -0.0001604800000000, 0.0008401900000000 ] - [ -0.0018266800000000, -0.0037343600000000, 0.0071059200000000 ] - [ 0.0001422000000000, 0.0005353000000000, 0.0001400400000000 ] - [ -0.0017321200000000, -0.0009664200000000, -0.0005266300000000 ] - [ 0.0036088300000000, -0.0006248800000000, -0.0104304300000000 ] - [ -0.0002952100000000, 0.0003267000000000, -0.0004434500000000 ] - [ -0.0005329300000000, 0.0011073100000000, -0.0004260300000000 ] - [ -0.0030587700000000, -0.0040342200000000, -0.0125751300000000 ] - [ 0.0016951200000000, -0.0001521000000000, -0.0002938300000000 ] - [ 0.0000540500000000, 0.0002080100000000, -0.0007951400000000 ] - [ 0.0003678800000000, 0.0007633300000000, -0.0003588600000000 ] - [ 0.0397867300000000, -0.1015000800000000, 0.2134408300000000 ] - [ 0.0002709600000000, -0.0005781300000000, 0.0003502700000000 ] - [ -0.0007862300000000, 0.0007201400000000, 0.0002771200000000 ] - [ 0.0005460700000000, 0.0010156900000000, 0.0004137900000000 ] - [ 0.0025601600000000, -0.0002320100000000, -0.0010574200000000 ] - [ -0.0009602000000000, -0.0003607200000000, -0.0003429800000000 ] - [ -0.0001151700000000, 0.0005739800000000, 0.0000603300000000 ] - [ -0.0000035400000000, 0.0000104000000000, 0.0002185700000000 ] - [ 0.0004034200000000, -0.0031038100000000, 0.0016086600000000 ] - [ -0.0000397400000000, -0.0001404200000000, 0.0004734900000000 ] - [ -0.0010094400000000, 0.0011013600000000, 0.0005902600000000 ] - [ 0.0005557900000000, 0.0004998100000000, 0.0003874500000000 ] - [ 0.0006800100000000, -0.0008528400000000, 0.0025273500000000 ] - [ 0.0005327500000000, -0.0007695000000000, 0.0007375000000000 ] - [ -0.0000976400000000, 0.0004144400000000, 0.0000134200000000 ] - [ 0.0001327500000000, 0.0007331600000000, -0.0001254900000000 ] - [ -0.0005264700000000, 0.0010102100000000, -0.0024896400000000 ] - [ 0.0000657900000000, -0.0000934600000000, -0.0005491500000000 ] - [ 0.0000141100000000, 0.0000592000000000, -0.0008056100000000 ] - [ 0.0000006400000000, 0.0001214600000000, -0.0006072300000000 ] - [ 0.0019526600000000, 0.0008194500000000, -0.0020872200000000 ] - [ -0.0013094100000000, 0.0011864700000000, -0.0016917400000000 ] - [ 0.0002549100000000, 0.0000718000000000, -0.0007713300000000 ] - [ -0.0047682800000000, -0.0117289900000000, -0.0110308200000000 ] - [ 0.0011570600000000, -0.0002655800000000, 0.0020755200000000 ] - [ -0.0007445100000000, 0.0008445000000000, 0.0016188200000000 ] - [ -0.0002011700000000, 0.0002311300000000, 0.0006610400000000 ] - [ -0.0139863700000000, -0.0268589000000000, 0.0334753700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0216991500000000, -0.1731233400000000, 0.2923527600000000 ] - [ -0.0002292200000000, -0.0003723100000000, 0.0000187000000000 ] - [ -0.0005736000000000, 0.0004213400000000, -0.0001344700000000 ] - [ 0.0001112400000000, 0.0003352800000000, -0.0002247300000000 ] - [ 0.0015910900000000, -0.0005987200000000, -0.0072925300000000 ] - [ 0.0002211600000000, 0.0003549700000000, -0.0010102700000000 ] - [ -0.0003687700000000, 0.0005656100000000, -0.0011566000000000 ] - [ 0.0000625300000000, 0.0004704800000000, -0.0009089200000000 ] - [ -0.0004422900000000, -0.0004838000000000, -0.0011581600000000 ] - [ -0.0024257800000000, -0.0003110200000000, -0.0072902000000000 ] - [ -0.0000412700000000, -0.0000004600000000, -0.0010092800000000 ] - [ -0.0004187700000000, -0.0000132300000000, -0.0009105900000000 ] - [ -0.0018436100000000, 0.0016373400000000, 0.0023260800000000 ] - [ 0.0005334900000000, 0.0001042300000000, 0.0003646000000000 ] - [ -0.0027531800000000, 0.0048564500000000, 0.0075363000000000 ] - [ 0.0000122800000000, 0.0005126100000000, -0.0001414400000000 ] - [ 0.0013448500000000, 0.0019212200000000, 0.0023244200000000 ] - [ -0.0000458400000000, 0.0000225300000000, -0.0001421300000000 ] - [ 0.0001865700000000, 0.0001320300000000, 0.0003669100000000 ] - [ 0.0047789600000000, 0.0016486300000000, 0.0075241100000000 ] - [ 0.0006469600000000, -0.0006147200000000, -0.0022259400000000 ] - [ 0.0003921000000000, -0.0004811700000000, -0.0013374400000000 ] - [ 0.0002521400000000, 0.0002962000000000, -0.0005993700000000 ] - [ 0.0003331100000000, -0.0002330900000000, -0.0020860900000000 ] - [ -0.0003698100000000, -0.0013339500000000, 0.0005180500000000 ] - [ 0.0003767700000000, -0.0003256400000000, 0.0008623300000000 ] - [ 0.0000436900000000, 0.0003841700000000, 0.0002936000000000 ] - [ 0.0013145100000000, 0.0027888000000000, -0.0013027400000000 ] - [ 0.0016138000000000, 0.0030266000000000, -0.0017646800000000 ] - [ -0.0001796900000000, -0.0000600700000000, 0.0004178200000000 ] - [ 0.0006677200000000, -0.0003826300000000, 0.0003755100000000 ] - [ -0.0023849100000000, -0.0023849200000000, 0.0019849100000000 ] - [ -0.0024595200000000, 0.0024860200000000, -0.0017690400000000 ] - [ 0.0010419700000000, 0.0006275900000000, 0.0003775100000000 ] - [ 0.0007996300000000, -0.0025477100000000, 0.0019861800000000 ] - [ 0.0002165500000000, 0.0005101000000000, 0.0004175200000000 ] - [ -0.0005315500000000, -0.0003553100000000, 0.0004974300000000 ] - [ 0.0120904000000000, -0.0010147900000000, -0.0162903900000000 ] - [ 0.0000797600000000, -0.0001939400000000, 0.0005858000000000 ] - [ -0.0002551000000000, 0.0001294200000000, 0.0005102600000000 ] - [ -0.0083310000000000, 0.0052417900000000, -0.0163027100000000 ] - [ 0.0001544700000000, 0.0002856800000000, 0.0005865700000000 ] - [ 0.0000558700000000, -0.0001058900000000, 0.0004952600000000 ] - [ -0.0001673100000000, 0.0002731100000000, 0.0005094500000000 ] - [ -0.0032347000000000, -0.0020131300000000, -0.0312717300000000 ] - [ -0.0003376400000000, -0.0003116400000000, 0.0002645100000000 ] - [ -0.0006768000000000, 0.0006346600000000, 0.0005851600000000 ] - [ 0.0001133800000000, 0.0005560700000000, 0.0006424200000000 ] - [ -0.0115182400000000, 0.0127978700000000, -0.0019810600000000 ] - [ 0.0010144600000000, -0.0002159400000000, 0.0003032200000000 ] - [ -0.0005162600000000, 0.0007198400000000, 0.0011916600000000 ] - [ 0.0007237200000000, 0.0006926400000000, 0.0001129600000000 ] - [ -0.0007994300000000, -0.0029325900000000, -0.0027361300000000 ] - [ 0.0009111500000000, -0.0009331500000000, -0.0001170000000000 ] - [ 0.0003973300000000, -0.0001371000000000, -0.0001855800000000 ] - [ 0.0008155800000000, 0.0005112500000000, -0.0005544800000000 ] - [ -0.0026171200000000, -0.0003634100000000, -0.0018467000000000 ] - [ 0.0027091400000000, 0.0011920800000000, -0.0017781100000000 ] - [ 0.0001535300000000, 0.0006319200000000, -0.0003254600000000 ] - [ 0.0002831300000000, 0.0009989300000000, -0.0001266800000000 ] - [ -0.0015110000000000, 0.0024388200000000, 0.0004679500000000 ] - [ 0.0000270600000000, -0.0005389700000000, 0.0001774700000000 ] - [ 0.0005492000000000, -0.0022395700000000, 0.0012109100000000 ] - [ 0.0005317600000000, -0.0003463300000000, 0.0012105000000000 ] - [ 0.0034309300000000, 0.0242448700000000, -0.0060176900000000 ] - [ -0.0006405500000000, 0.0002473700000000, 0.0001289900000000 ] - [ -0.0003328600000000, 0.0005475000000000, 0.0001832600000000 ] - [ -0.0001563200000000, 0.0011436400000000, 0.0009405700000000 ] - [ -0.0010666900000000, -0.0008551400000000, -0.0003755900000000 ] - [ 0.0014053400000000, -0.0022473400000000, -0.0019501200000000 ] - [ -0.0008404600000000, 0.0001613500000000, -0.0001201900000000 ] - [ -0.0009774300000000, 0.0009357600000000, -0.0006955200000000 ] - [ 0.0009780200000000, 0.0026105700000000, 0.0019644200000000 ] - [ -0.0016847900000000, 0.0013212100000000, 0.0002798400000000 ] - [ 0.0001497700000000, -0.0005245800000000, 0.0003132200000000 ] - [ -0.0004525300000000, -0.0019046200000000, 0.0032560900000000 ] - [ 0.0002868500000000, -0.0114871900000000, -0.0023260500000000 ] - [ 0.0000747000000000, 0.0000202000000000, -0.0003075800000000 ] - [ -0.0012612700000000, -0.0001600300000000, -0.0008758700000000 ] - [ 0.0005983200000000, 0.0003061300000000, -0.0062528200000000 ] - [ 0.0054944000000000, -0.0079526900000000, -0.0017996100000000 ] - [ -0.0010767100000000, -0.0000371500000000, -0.0008326700000000 ] - [ 0.0018180700000000, 0.0035478400000000, -0.0070207200000000 ] - [ -0.0001242800000000, -0.0007267600000000, -0.0001392600000000 ] - [ 0.0017373900000000, 0.0011690800000000, 0.0005207400000000 ] - [ -0.0036289300000000, 0.0008219100000000, 0.0104216000000000 ] - [ 0.0002901300000000, -0.0001292700000000, 0.0004411700000000 ] - [ 0.0005272200000000, -0.0009137600000000, 0.0004257300000000 ] - [ 0.0032508800000000, 0.0039546000000000, 0.0125743700000000 ] - [ -0.0015321400000000, 0.0000562200000000, 0.0002901400000000 ] - [ 0.0001211800000000, -0.0002993800000000, 0.0007920300000000 ] - [ -0.0001937000000000, -0.0008584700000000, 0.0003582100000000 ] - [ -0.0366787400000000, 0.0943430500000000, -0.2028398400000000 ] - [ -0.0001025000000000, 0.0006871100000000, -0.0003464600000000 ] - [ 0.0009467800000000, -0.0006045500000000, -0.0002781100000000 ] - [ -0.0003712100000000, -0.0008968900000000, -0.0004100000000000 ] - [ -0.0025414400000000, 0.0002345100000000, 0.0016922700000000 ] - [ 0.0009570400000000, 0.0003620100000000, 0.0009808100000000 ] - [ 0.0001158800000000, -0.0005723400000000, 0.0005744100000000 ] - [ 0.0000038600000000, -0.0000111000000000, 0.0004182200000000 ] - [ -0.0003908400000000, 0.0030743000000000, -0.0010089200000000 ] - [ 0.0000380000000000, 0.0001399500000000, 0.0001592100000000 ] - [ 0.0010076500000000, -0.0011040700000000, 0.0000373900000000 ] - [ -0.0005538900000000, -0.0004981600000000, 0.0002412800000000 ] - [ -0.0006867300000000, 0.0008543800000000, -0.0031528500000000 ] - [ -0.0005268300000000, 0.0007649100000000, -0.0013756400000000 ] - [ 0.0000984500000000, -0.0004130800000000, -0.0006470300000000 ] - [ -0.0001306500000000, -0.0007270300000000, -0.0005095700000000 ] - [ 0.0005217800000000, -0.0009973900000000, 0.0018543700000000 ] - [ -0.0000662000000000, 0.0000938000000000, -0.0000827900000000 ] - [ -0.0000120000000000, -0.0000638700000000, 0.0001758700000000 ] - [ -0.0000031700000000, -0.0001240700000000, -0.0000241400000000 ] - [ -0.0019464600000000, -0.0008118000000000, 0.0020911400000000 ] - [ 0.0013092400000000, -0.0011853000000000, 0.0016998900000000 ] - [ -0.0002543700000000, -0.0000745200000000, 0.0007795000000000 ] - [ 0.0047263000000000, 0.0116320800000000, 0.0110028100000000 ] - [ -0.0011531100000000, 0.0002659700000000, -0.0020786400000000 ] - [ 0.0007440400000000, -0.0008437100000000, -0.0016240100000000 ] - [ 0.0001988400000000, -0.0002320100000000, -0.0006683400000000 ] - [ 0.0147379700000000, 0.0284782300000000, -0.0342557500000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000144998, 0.0000000000000000 ] forces: - [ 0.0082927400000000, -0.0144500400000000, 0.0117099900000000 ] - [ 0.0009127100000000, 0.0007094400000000, -0.0007487700000000 ] - [ -0.0004281500000000, -0.0038138000000000, 0.0007883100000000 ] - [ 0.0000827800000000, 0.0003945200000000, -0.0004608000000000 ] - [ 0.0003413000000000, -0.0005659700000000, -0.0021077200000000 ] - [ 0.0001106500000000, 0.0007769400000000, -0.0003582800000000 ] - [ -0.0021530900000000, -0.0011056600000000, 0.0018785700000000 ] - [ 0.0005135500000000, 0.0003940000000000, -0.0007404900000000 ] - [ 0.0009736800000000, -0.0004609000000000, -0.0000538900000000 ] - [ -0.0025471000000000, 0.0006123500000000, -0.0018701700000000 ] - [ -0.0004678400000000, 0.0001582300000000, -0.0009997100000000 ] - [ 0.0007585500000000, -0.0013282000000000, 0.0002956800000000 ] - [ 0.0120733000000000, -0.0226398500000000, -0.0191486300000000 ] - [ 0.0019902000000000, 0.0008913200000000, -0.0003822300000000 ] - [ 0.0004225000000000, -0.0023019600000000, -0.0008087300000000 ] - [ 0.0000598700000000, 0.0006095600000000, -0.0002711700000000 ] - [ 0.0002526900000000, 0.0031879800000000, 0.0016241500000000 ] - [ 0.0032171500000000, -0.0010057000000000, 0.0002373700000000 ] - [ 0.0012914100000000, -0.0005545000000000, -0.0001885500000000 ] - [ -0.0028522100000000, 0.0003378800000000, -0.0013989400000000 ] - [ 0.0005896400000000, 0.0006404100000000, -0.0008011200000000 ] - [ 0.0011889100000000, 0.0008847400000000, 0.0016597200000000 ] - [ 0.0003986500000000, -0.0002186900000000, -0.0005761200000000 ] - [ -0.0000567900000000, -0.0004272100000000, -0.0007135400000000 ] - [ 0.0005896400000000, 0.0006404100000000, 0.0008011200000000 ] - [ 0.0011889100000000, 0.0008847400000000, -0.0016597200000000 ] - [ 0.0003986500000000, -0.0002186900000000, 0.0005761200000000 ] - [ -0.0000567900000000, -0.0004272100000000, 0.0007135400000000 ] - [ 0.0002526900000000, 0.0031879800000000, -0.0016241500000000 ] - [ 0.0032171500000000, -0.0010057000000000, -0.0002373700000000 ] - [ 0.0012914100000000, -0.0005545000000000, 0.0001885500000000 ] - [ -0.0028522100000000, 0.0003378800000000, 0.0013989400000000 ] - [ 0.0120733000000000, -0.0226398500000000, 0.0191486300000000 ] - [ 0.0019902000000000, 0.0008913200000000, 0.0003822300000000 ] - [ 0.0004225000000000, -0.0023019600000000, 0.0008087300000000 ] - [ 0.0000598700000000, 0.0006095600000000, 0.0002711700000000 ] - [ 0.0009736800000000, -0.0004609000000000, 0.0000538900000000 ] - [ -0.0025471000000000, 0.0006123500000000, 0.0018701700000000 ] - [ -0.0004678400000000, 0.0001582300000000, 0.0009997100000000 ] - [ 0.0007585500000000, -0.0013282000000000, -0.0002956800000000 ] - [ 0.0003413000000000, -0.0005659700000000, 0.0021077200000000 ] - [ 0.0001106500000000, 0.0007769400000000, 0.0003582800000000 ] - [ -0.0021530900000000, -0.0011056600000000, -0.0018785700000000 ] - [ 0.0005135500000000, 0.0003940000000000, 0.0007404900000000 ] - [ 0.0082927400000000, -0.0144500400000000, -0.0117099900000000 ] - [ 0.0009127100000000, 0.0007094400000000, 0.0007487700000000 ] - [ -0.0004281500000000, -0.0038138000000000, -0.0007883100000000 ] - [ 0.0000827800000000, 0.0003945200000000, 0.0004608000000000 ] - [ -0.2937593500000000, 0.1649967200000000, 0.0000000000000000 ] - [ 0.0029038900000000, -0.0002338100000000, 0.0000000000000000 ] - [ 0.0026315800000000, -0.0024799100000000, 0.0000000000000000 ] - [ 0.0002972500000000, 0.0009786800000000, 0.0000000000000000 ] - [ 0.0008539400000000, 0.0000435900000000, 0.0000000000000000 ] - [ 0.0007510800000000, 0.0011795700000000, 0.0000000000000000 ] - [ -0.0001554000000000, -0.0019012200000000, 0.0000000000000000 ] - [ 0.0006895800000000, -0.0008968900000000, 0.0000000000000000 ] - [ 0.0017446500000000, 0.0008063500000000, 0.0000000000000000 ] - [ -0.0010236300000000, 0.0010372700000000, 0.0000000000000000 ] - [ -0.0019266600000000, 0.0003701800000000, 0.0000000000000000 ] - [ 0.0015602400000000, 0.0003970800000000, 0.0000000000000000 ] - [ -0.0101973000000000, 0.0058564200000000, 0.0000000000000000 ] - [ 0.0030704700000000, -0.0001326800000000, 0.0000000000000000 ] - [ 0.0016840200000000, -0.0021896500000000, 0.0000000000000000 ] - [ -0.0008755700000000, 0.0003553100000000, 0.0000000000000000 ] - [ 0.0258808900000000, 0.0151775300000000, 0.0000000000000000 ] - [ 0.0020748100000000, 0.0013469200000000, 0.0000000000000000 ] - [ -0.0004624000000000, -0.0019065800000000, 0.0000000000000000 ] - [ -0.0007046900000000, 0.0008108000000000, 0.0000000000000000 ] - [ 0.0003435000000000, -0.0004166000000000, 0.0000000000000000 ] - [ -0.0025366100000000, 0.0018067600000000, 0.0000000000000000 ] - [ -0.0012399600000000, 0.0000446100000000, 0.0000000000000000 ] - [ 0.0002845600000000, -0.0014689500000000, 0.0000000000000000 ] - [ -0.0011003500000000, -0.0003939300000000, 0.0000000000000000 ] - [ 0.0011527800000000, -0.0025805600000000, 0.0000000000000000 ] - [ 0.0005296700000000, 0.0007093000000000, 0.0000000000000000 ] - [ -0.0005955300000000, 0.0011958400000000, 0.0000000000000000 ] - [ 0.0056316000000000, -0.0189475900000000, 0.0000000000000000 ] - [ -0.0043413300000000, -0.0000130600000000, 0.0000000000000000 ] - [ -0.0023429900000000, 0.0017551900000000, 0.0000000000000000 ] - [ 0.0018001700000000, -0.0012138100000000, 0.0000000000000000 ] - [ 0.0543145700000000, -0.0503851500000000, 0.0000000000000000 ] - [ -0.0042663500000000, -0.0006435700000000, 0.0000000000000000 ] - [ -0.0022251300000000, 0.0038243900000000, 0.0000000000000000 ] - [ 0.0000975500000000, -0.0011378400000000, 0.0000000000000000 ] - [ -0.0018841400000000, 0.0001298600000000, 0.0000000000000000 ] - [ 0.0029874800000000, -0.0015623000000000, 0.0000000000000000 ] - [ 0.0017019500000000, 0.0000525600000000, 0.0000000000000000 ] - [ -0.0019865900000000, 0.0015002300000000, 0.0000000000000000 ] - [ -0.0013188000000000, -0.0008266300000000, 0.0000000000000000 ] - [ 0.0004132500000000, -0.0015631400000000, 0.0000000000000000 ] - [ 0.0023351300000000, 0.0017552700000000, 0.0000000000000000 ] - [ -0.0013241700000000, 0.0000176900000000, 0.0000000000000000 ] - [ 0.1798148200000000, -0.0577940300000000, 0.0000000000000000 ] - [ -0.0031874600000000, -0.0012679200000000, 0.0000000000000000 ] - [ -0.0013785900000000, 0.0038955800000000, 0.0000000000000000 ] - [ 0.0001924200000000, -0.0007132500000000, 0.0000000000000000 ] - [ -0.0022967500000000, 0.0003842100000000, 0.0012960100000000 ] - [ -0.0016792100000000, -0.0027597700000000, -0.0021876600000000 ] - [ 0.0008561700000000, -0.0000861100000000, 0.0005135700000000 ] - [ -0.0004871200000000, 0.0007081900000000, 0.0003070200000000 ] - [ 0.0026163100000000, -0.0013896600000000, -0.0007738100000000 ] - [ -0.0011501200000000, -0.0001170400000000, 0.0004279900000000 ] - [ -0.0004808400000000, 0.0009881500000000, 0.0002999400000000 ] - [ 0.0002429200000000, -0.0002940500000000, 0.0002885800000000 ] - [ -0.0022967500000000, 0.0003842100000000, -0.0012960100000000 ] - [ -0.0016792100000000, -0.0027597700000000, 0.0021876600000000 ] - [ 0.0008561700000000, -0.0000861100000000, -0.0005135700000000 ] - [ -0.0004871200000000, 0.0007081900000000, -0.0003070200000000 ] - [ 0.0026163100000000, -0.0013896600000000, 0.0007738100000000 ] - [ -0.0011501200000000, -0.0001170400000000, -0.0004279900000000 ] - [ -0.0004808400000000, 0.0009881500000000, -0.0002999400000000 ] - [ 0.0002429200000000, -0.0002940500000000, -0.0002885800000000 ] - [ -0.0019107600000000, -0.0016696600000000, 0.0016487700000000 ] - [ -0.0043256100000000, 0.0074501000000000, -0.0061850900000000 ] - [ -0.0015854700000000, -0.0004282400000000, -0.0001064900000000 ] - [ 0.0067809100000000, 0.0068016800000000, 0.0055583300000000 ] - [ -0.0019107600000000, -0.0016696600000000, -0.0016487700000000 ] - [ -0.0043256100000000, 0.0074501000000000, 0.0061850900000000 ] - [ -0.0015854700000000, -0.0004282400000000, 0.0001064900000000 ] - [ 0.0067809100000000, 0.0068016800000000, -0.0055583300000000 ]- atom: 49 displacement: [ -0.0100000000000000, -0.0000000000144998, 0.0000000000000000 ] forces: - [ -0.0090059100000000, 0.0144019400000000, -0.0126805800000000 ] - [ -0.0015022700000000, -0.0009242100000000, -0.0000337000000000 ] - [ -0.0001713800000000, 0.0036073300000000, -0.0015666300000000 ] - [ -0.0006702600000000, -0.0006063100000000, -0.0003223300000000 ] - [ -0.0008281800000000, 0.0009744700000000, 0.0013352800000000 ] - [ -0.0005898400000000, -0.0003708700000000, -0.0004244600000000 ] - [ 0.0016667600000000, 0.0015135600000000, -0.0026633800000000 ] - [ -0.0009955700000000, 0.0000101400000000, -0.0000405400000000 ] - [ -0.0010878400000000, -0.0001577700000000, -0.0007310200000000 ] - [ 0.0024442000000000, -0.0012400400000000, 0.0010920600000000 ] - [ 0.0003588600000000, -0.0007766100000000, 0.0002153700000000 ] - [ -0.0008747100000000, 0.0007146800000000, -0.0010839600000000 ] - [ -0.0120164800000000, 0.0231360800000000, 0.0182570200000000 ] - [ -0.0018848000000000, -0.0002816100000000, -0.0004056000000000 ] - [ -0.0003158200000000, 0.0029362300000000, 0.0000280100000000 ] - [ 0.0000529200000000, 0.0000122700000000, -0.0005126800000000 ] - [ 0.0002673100000000, -0.0036187200000000, -0.0024000600000000 ] - [ -0.0027461100000000, 0.0006030900000000, -0.0010193300000000 ] - [ -0.0008136100000000, 0.0001526300000000, -0.0005940700000000 ] - [ 0.0033440200000000, -0.0007467600000000, 0.0006202900000000 ] - [ 0.0000015300000000, -0.0004329300000000, 0.0000185500000000 ] - [ -0.0005994600000000, -0.0006735400000000, -0.0024484800000000 ] - [ 0.0001900200000000, 0.0004368500000000, -0.0002044700000000 ] - [ 0.0006487000000000, 0.0006448400000000, -0.0000672000000000 ] - [ 0.0000015300000000, -0.0004329300000000, -0.0000185500000000 ] - [ -0.0005994600000000, -0.0006735400000000, 0.0024484800000000 ] - [ 0.0001900200000000, 0.0004368500000000, 0.0002044700000000 ] - [ 0.0006487000000000, 0.0006448400000000, 0.0000672000000000 ] - [ 0.0002673100000000, -0.0036187200000000, 0.0024000600000000 ] - [ -0.0027461100000000, 0.0006030900000000, 0.0010193300000000 ] - [ -0.0008136100000000, 0.0001526300000000, 0.0005940700000000 ] - [ 0.0033440200000000, -0.0007467600000000, -0.0006202900000000 ] - [ -0.0120164800000000, 0.0231360800000000, -0.0182570200000000 ] - [ -0.0018848000000000, -0.0002816100000000, 0.0004056000000000 ] - [ -0.0003158200000000, 0.0029362300000000, -0.0000280100000000 ] - [ 0.0000529200000000, 0.0000122700000000, 0.0005126800000000 ] - [ -0.0010878400000000, -0.0001577700000000, 0.0007310200000000 ] - [ 0.0024442000000000, -0.0012400400000000, -0.0010920600000000 ] - [ 0.0003588600000000, -0.0007766100000000, -0.0002153700000000 ] - [ -0.0008747100000000, 0.0007146800000000, 0.0010839600000000 ] - [ -0.0008281800000000, 0.0009744700000000, -0.0013352800000000 ] - [ -0.0005898400000000, -0.0003708700000000, 0.0004244600000000 ] - [ 0.0016667600000000, 0.0015135600000000, 0.0026633800000000 ] - [ -0.0009955700000000, 0.0000101400000000, 0.0000405400000000 ] - [ -0.0090059100000000, 0.0144019400000000, 0.0126805800000000 ] - [ -0.0015022700000000, -0.0009242100000000, 0.0000337000000000 ] - [ -0.0001713800000000, 0.0036073300000000, 0.0015666300000000 ] - [ -0.0006702600000000, -0.0006063100000000, 0.0003223300000000 ] - [ 0.3071149600000000, -0.1688886400000000, 0.0000000000000000 ] - [ -0.0015985100000000, 0.0005383300000000, 0.0000000000000000 ] - [ -0.0013343200000000, 0.0028020700000000, 0.0000000000000000 ] - [ 0.0010165900000000, -0.0006658400000000, 0.0000000000000000 ] - [ 0.0000653000000000, -0.0010325800000000, 0.0000000000000000 ] - [ 0.0001668000000000, -0.0021672400000000, 0.0000000000000000 ] - [ 0.0010781100000000, 0.0009277100000000, 0.0000000000000000 ] - [ 0.0002298800000000, -0.0000777000000000, 0.0000000000000000 ] - [ -0.0013579100000000, 0.0004774000000000, 0.0000000000000000 ] - [ 0.0014194600000000, 0.0002506400000000, 0.0000000000000000 ] - [ 0.0023234700000000, 0.0009231600000000, 0.0000000000000000 ] - [ -0.0011707500000000, 0.0008917500000000, 0.0000000000000000 ] - [ 0.0099768300000000, -0.0069057700000000, 0.0000000000000000 ] - [ -0.0034745100000000, -0.0011563800000000, 0.0000000000000000 ] - [ -0.0020860300000000, 0.0009075200000000, 0.0000000000000000 ] - [ 0.0004892400000000, -0.0016348200000000, 0.0000000000000000 ] - [ -0.0274290200000000, -0.0144871900000000, 0.0000000000000000 ] - [ -0.0030000100000000, -0.0003789000000000, 0.0000000000000000 ] - [ -0.0004576800000000, 0.0028991400000000, 0.0000000000000000 ] - [ -0.0002112500000000, 0.0001752700000000, 0.0000000000000000 ] - [ -0.0016520800000000, 0.0001075600000000, 0.0000000000000000 ] - [ 0.0012329300000000, -0.0021237500000000, 0.0000000000000000 ] - [ -0.0000635600000000, -0.0003443000000000, 0.0000000000000000 ] - [ -0.0015968600000000, 0.0011701200000000, 0.0000000000000000 ] - [ 0.0009313700000000, 0.0002936300000000, 0.0000000000000000 ] - [ -0.0013234400000000, 0.0024882700000000, 0.0000000000000000 ] - [ -0.0007010600000000, -0.0008254600000000, 0.0000000000000000 ] - [ 0.0004279700000000, -0.0013124200000000, 0.0000000000000000 ] - [ -0.0060542900000000, 0.0192211500000000, 0.0000000000000000 ] - [ 0.0041844500000000, 0.0001186400000000, 0.0000000000000000 ] - [ 0.0021778000000000, -0.0016738000000000, 0.0000000000000000 ] - [ -0.0019781900000000, 0.0012968800000000, 0.0000000000000000 ] - [ -0.0542437200000000, 0.0487404600000000, 0.0000000000000000 ] - [ 0.0042886200000000, 0.0004536600000000, 0.0000000000000000 ] - [ 0.0022463300000000, -0.0040411400000000, 0.0000000000000000 ] - [ -0.0000975300000000, 0.0009323600000000, 0.0000000000000000 ] - [ 0.0018829600000000, 0.0000692900000000, 0.0000000000000000 ] - [ -0.0029992200000000, 0.0017673800000000, 0.0000000000000000 ] - [ -0.0017138600000000, 0.0001393700000000, 0.0000000000000000 ] - [ 0.0019886900000000, -0.0013106500000000, 0.0000000000000000 ] - [ 0.0014986300000000, 0.0007404400000000, 0.0000000000000000 ] - [ -0.0002410200000000, 0.0014725700000000, 0.0000000000000000 ] - [ -0.0021663200000000, -0.0018577700000000, 0.0000000000000000 ] - [ 0.0015011400000000, -0.0001146100000000, 0.0000000000000000 ] - [ -0.1907935100000000, 0.0634955900000000, 0.0000000000000000 ] - [ 0.0033597400000000, 0.0013818800000000, 0.0000000000000000 ] - [ 0.0015626700000000, -0.0038133600000000, 0.0000000000000000 ] - [ -0.0000276000000000, 0.0008157600000000, 0.0000000000000000 ] - [ 0.0023093100000000, -0.0003866100000000, -0.0006690300000000 ] - [ 0.0017055100000000, 0.0027717300000000, 0.0028334000000000 ] - [ -0.0008593400000000, 0.0000748600000000, 0.0001281900000000 ] - [ 0.0004891400000000, -0.0007116600000000, 0.0003272600000000 ] - [ -0.0026374500000000, 0.0013977300000000, 0.0013937400000000 ] - [ 0.0011522500000000, 0.0001185500000000, 0.0002063100000000 ] - [ 0.0004830800000000, -0.0009939600000000, 0.0003341700000000 ] - [ -0.0002455500000000, 0.0002912600000000, 0.0003460800000000 ] - [ 0.0023093100000000, -0.0003866100000000, 0.0006690300000000 ] - [ 0.0017055100000000, 0.0027717300000000, -0.0028334000000000 ] - [ -0.0008593400000000, 0.0000748600000000, -0.0001281900000000 ] - [ 0.0004891400000000, -0.0007116600000000, -0.0003272600000000 ] - [ -0.0026374500000000, 0.0013977300000000, -0.0013937400000000 ] - [ 0.0011522500000000, 0.0001185500000000, -0.0002063100000000 ] - [ 0.0004830800000000, -0.0009939600000000, -0.0003341700000000 ] - [ -0.0002455500000000, 0.0002912600000000, -0.0003460800000000 ] - [ 0.0019032800000000, 0.0016790300000000, -0.0016502000000000 ] - [ 0.0043545500000000, -0.0074926300000000, 0.0062312500000000 ] - [ 0.0015862000000000, 0.0004229500000000, 0.0001059600000000 ] - [ -0.0068088800000000, -0.0068288200000000, -0.0055867000000000 ] - [ 0.0019032800000000, 0.0016790300000000, 0.0016502000000000 ] - [ 0.0043545500000000, -0.0074926300000000, -0.0062312500000000 ] - [ 0.0015862000000000, 0.0004229500000000, -0.0001059600000000 ] - [ -0.0068088800000000, -0.0068288200000000, 0.0055867000000000 ]- atom: 49 displacement: [ -0.0050000000180118, 0.0086602540274453, 0.0000000000000000 ] forces: - [ -0.0199184900000000, 0.0140264300000000, -0.0175709000000000 ] - [ -0.0008274500000000, -0.0011199500000000, 0.0001085500000000 ] - [ -0.0010491900000000, 0.0045957900000000, -0.0014687300000000 ] - [ 0.0000439000000000, 0.0007288000000000, -0.0008228700000000 ] - [ -0.0015739000000000, 0.0010343500000000, 0.0021139600000000 ] - [ 0.0000256400000000, -0.0001554200000000, -0.0004337600000000 ] - [ 0.0014387600000000, 0.0016419700000000, -0.0031846300000000 ] - [ -0.0006822100000000, 0.0002847400000000, -0.0003059900000000 ] - [ -0.0009628100000000, -0.0003176300000000, -0.0006663100000000 ] - [ 0.0025796000000000, -0.0016698600000000, 0.0023437000000000 ] - [ 0.0005875400000000, -0.0002485500000000, -0.0002347800000000 ] - [ -0.0013286200000000, 0.0010728900000000, -0.0014352500000000 ] - [ -0.0194545500000000, 0.0231927500000000, 0.0220553200000000 ] - [ -0.0007506100000000, -0.0004869200000000, -0.0002761000000000 ] - [ -0.0013475000000000, 0.0040030700000000, 0.0003335100000000 ] - [ 0.0005903600000000, 0.0006214200000000, -0.0006908100000000 ] - [ 0.0038834200000000, -0.0018711700000000, 0.0009332300000000 ] - [ -0.0036285900000000, 0.0006595100000000, -0.0011240500000000 ] - [ -0.0008969900000000, 0.0003162300000000, -0.0006145700000000 ] - [ 0.0034919300000000, 0.0034780900000000, -0.0011309700000000 ] - [ 0.0002171500000000, -0.0011927100000000, -0.0007936100000000 ] - [ -0.0008050900000000, -0.0016072200000000, -0.0032155400000000 ] - [ 0.0002447500000000, 0.0009703400000000, -0.0000260600000000 ] - [ 0.0004751100000000, 0.0016085000000000, 0.0007130300000000 ] - [ 0.0002171500000000, -0.0011927100000000, 0.0007936100000000 ] - [ -0.0008050900000000, -0.0016072200000000, 0.0032155400000000 ] - [ 0.0002447500000000, 0.0009703400000000, 0.0000260600000000 ] - [ 0.0004751100000000, 0.0016085000000000, -0.0007130300000000 ] - [ 0.0038834200000000, -0.0018711700000000, -0.0009332300000000 ] - [ -0.0036285900000000, 0.0006595100000000, 0.0011240500000000 ] - [ -0.0008969900000000, 0.0003162300000000, 0.0006145700000000 ] - [ 0.0034919300000000, 0.0034780900000000, 0.0011309700000000 ] - [ -0.0194545500000000, 0.0231927500000000, -0.0220553200000000 ] - [ -0.0007506100000000, -0.0004869200000000, 0.0002761000000000 ] - [ -0.0013475000000000, 0.0040030700000000, -0.0003335100000000 ] - [ 0.0005903600000000, 0.0006214200000000, 0.0006908100000000 ] - [ -0.0009628100000000, -0.0003176300000000, 0.0006663100000000 ] - [ 0.0025796000000000, -0.0016698600000000, -0.0023437000000000 ] - [ 0.0005875400000000, -0.0002485500000000, 0.0002347800000000 ] - [ -0.0013286200000000, 0.0010728900000000, 0.0014352500000000 ] - [ -0.0015739000000000, 0.0010343500000000, -0.0021139600000000 ] - [ 0.0000256400000000, -0.0001554200000000, 0.0004337600000000 ] - [ 0.0014387600000000, 0.0016419700000000, 0.0031846300000000 ] - [ -0.0006822100000000, 0.0002847400000000, 0.0003059900000000 ] - [ -0.0199184900000000, 0.0140264300000000, 0.0175709000000000 ] - [ -0.0008274500000000, -0.0011199500000000, -0.0001085500000000 ] - [ -0.0010491900000000, 0.0045957900000000, 0.0014687300000000 ] - [ 0.0000439000000000, 0.0007288000000000, 0.0008228700000000 ] - [ 0.2973889600000000, -0.3308267700000000, 0.0000000000000000 ] - [ -0.0008017600000000, -0.0003348400000000, 0.0000000000000000 ] - [ -0.0026208600000000, 0.0042052700000000, 0.0000000000000000 ] - [ 0.0015460500000000, 0.0007913600000000, 0.0000000000000000 ] - [ -0.0004102500000000, -0.0024054200000000, 0.0000000000000000 ] - [ 0.0003354000000000, -0.0030107800000000, 0.0000000000000000 ] - [ 0.0011270800000000, 0.0016818000000000, 0.0000000000000000 ] - [ 0.0004940600000000, 0.0011076100000000, 0.0000000000000000 ] - [ -0.0020219300000000, 0.0001500300000000, 0.0000000000000000 ] - [ 0.0022855400000000, 0.0002021500000000, 0.0000000000000000 ] - [ 0.0024391700000000, 0.0011894200000000, 0.0000000000000000 ] - [ -0.0011986000000000, 0.0011759100000000, 0.0000000000000000 ] - [ 0.0177739000000000, 0.0190856400000000, 0.0000000000000000 ] - [ -0.0032151900000000, -0.0012968800000000, 0.0000000000000000 ] - [ -0.0032058800000000, 0.0012672900000000, 0.0000000000000000 ] - [ 0.0027852000000000, -0.0000383900000000, 0.0000000000000000 ] - [ -0.0083116600000000, -0.0157368100000000, 0.0000000000000000 ] - [ -0.0027587100000000, -0.0016199100000000, 0.0000000000000000 ] - [ -0.0007064100000000, 0.0041212400000000, 0.0000000000000000 ] - [ 0.0006667300000000, 0.0033147900000000, 0.0000000000000000 ] - [ -0.0013773400000000, -0.0005714400000000, 0.0000000000000000 ] - [ 0.0019858300000000, -0.0034648900000000, 0.0000000000000000 ] - [ -0.0001921600000000, 0.0003093700000000, 0.0000000000000000 ] - [ -0.0022643000000000, 0.0021448400000000, 0.0000000000000000 ] - [ 0.0008618700000000, 0.0019746200000000, 0.0000000000000000 ] - [ -0.0020459500000000, 0.0042975700000000, 0.0000000000000000 ] - [ -0.0006805200000000, -0.0018099200000000, 0.0000000000000000 ] - [ 0.0008099200000000, -0.0030466300000000, 0.0000000000000000 ] - [ -0.0186782800000000, 0.0143204400000000, 0.0000000000000000 ] - [ 0.0046915400000000, 0.0014363200000000, 0.0000000000000000 ] - [ 0.0030214600000000, -0.0026272100000000, 0.0000000000000000 ] - [ -0.0047830800000000, -0.0047117100000000, 0.0000000000000000 ] - [ -0.0699460200000000, 0.1670943600000000, 0.0000000000000000 ] - [ 0.0027727100000000, 0.0009994200000000, 0.0000000000000000 ] - [ 0.0041664300000000, -0.0056655700000000, 0.0000000000000000 ] - [ -0.0020021400000000, -0.0012326200000000, 0.0000000000000000 ] - [ 0.0019920200000000, 0.0007104200000000, 0.0000000000000000 ] - [ -0.0044183300000000, 0.0028906500000000, 0.0000000000000000 ] - [ -0.0016593600000000, -0.0005775200000000, 0.0000000000000000 ] - [ 0.0026725700000000, -0.0021634900000000, 0.0000000000000000 ] - [ 0.0026494800000000, 0.0020624000000000, 0.0000000000000000 ] - [ -0.0012089400000000, 0.0017523900000000, 0.0000000000000000 ] - [ -0.0021660300000000, -0.0025292400000000, 0.0000000000000000 ] - [ 0.0012291300000000, -0.0011200500000000, 0.0000000000000000 ] - [ -0.1458946200000000, 0.0834535700000000, 0.0000000000000000 ] - [ 0.0022916700000000, 0.0025195000000000, 0.0000000000000000 ] - [ 0.0031920400000000, -0.0060499700000000, 0.0000000000000000 ] - [ -0.0012933800000000, -0.0020619600000000, 0.0000000000000000 ] - [ 0.0025649600000000, 0.0005855700000000, -0.0002995400000000 ] - [ -0.0007581400000000, 0.0035472200000000, 0.0009124500000000 ] - [ -0.0009565200000000, -0.0013715600000000, 0.0009389100000000 ] - [ 0.0005713900000000, -0.0013330000000000, 0.0003236100000000 ] - [ -0.0023853100000000, 0.0030775600000000, 0.0000664700000000 ] - [ 0.0010153300000000, 0.0004008400000000, 0.0001327300000000 ] - [ 0.0008439400000000, -0.0014329800000000, 0.0003207400000000 ] - [ -0.0007359700000000, -0.0004592400000000, 0.0005711900000000 ] - [ 0.0025649600000000, 0.0005855700000000, 0.0002995400000000 ] - [ -0.0007581400000000, 0.0035472200000000, -0.0009124500000000 ] - [ -0.0009565200000000, -0.0013715600000000, -0.0009389100000000 ] - [ 0.0005713900000000, -0.0013330000000000, -0.0003236100000000 ] - [ -0.0023853100000000, 0.0030775600000000, -0.0000664700000000 ] - [ 0.0010153300000000, 0.0004008400000000, -0.0001327300000000 ] - [ 0.0008439400000000, -0.0014329800000000, -0.0003207400000000 ] - [ -0.0007359700000000, -0.0004592400000000, -0.0005711900000000 ] - [ -0.0007428800000000, 0.0008589800000000, 0.0003373100000000 ] - [ 0.0063976200000000, -0.0090168800000000, 0.0087852400000000 ] - [ 0.0008201300000000, -0.0000821900000000, -0.0000324500000000 ] - [ -0.0046452200000000, -0.0100179600000000, -0.0094017900000000 ] - [ -0.0007428800000000, 0.0008589800000000, -0.0003373100000000 ] - [ 0.0063976200000000, -0.0090168800000000, -0.0087852400000000 ] - [ 0.0008201300000000, -0.0000821900000000, 0.0000324500000000 ] - [ -0.0046452200000000, -0.0100179600000000, 0.0094017900000000 ]- atom: 49 displacement: [ 0.0050000000180118, -0.0086602540274453, 0.0000000000000000 ] forces: - [ 0.0190455200000000, -0.0141743800000000, 0.0165521100000000 ] - [ 0.0002356900000000, 0.0009076600000000, -0.0008921400000000 ] - [ 0.0004539000000000, -0.0048331700000000, 0.0006958200000000 ] - [ -0.0006308100000000, -0.0009397000000000, 0.0000404000000000 ] - [ 0.0010896700000000, -0.0006285600000000, -0.0028927200000000 ] - [ -0.0005083800000000, 0.0005606800000000, -0.0003507800000000 ] - [ -0.0019387100000000, -0.0012444600000000, 0.0024208000000000 ] - [ 0.0002052600000000, 0.0001217300000000, -0.0004788000000000 ] - [ 0.0008520800000000, -0.0003026300000000, -0.0001183200000000 ] - [ -0.0026883300000000, 0.0010439900000000, -0.0031330200000000 ] - [ -0.0007007200000000, -0.0003683300000000, -0.0005534400000000 ] - [ 0.0012210800000000, -0.0016936900000000, 0.0006538100000000 ] - [ 0.0198111000000000, -0.0228675000000000, -0.0231785100000000 ] - [ 0.0008720500000000, 0.0011079900000000, -0.0005050800000000 ] - [ 0.0014606100000000, -0.0033834800000000, -0.0011190400000000 ] - [ -0.0004819200000000, -0.0000027600000000, -0.0000916100000000 ] - [ -0.0034028300000000, 0.0014871800000000, -0.0017051300000000 ] - [ 0.0041362700000000, -0.0010664100000000, 0.0003503800000000 ] - [ 0.0013774800000000, -0.0007246100000000, -0.0001692600000000 ] - [ -0.0029933700000000, -0.0038800200000000, 0.0003422100000000 ] - [ 0.0003748100000000, 0.0014053700000000, 0.0000077700000000 ] - [ 0.0014055600000000, 0.0018365900000000, 0.0024500900000000 ] - [ 0.0003423800000000, -0.0007586900000000, -0.0007572000000000 ] - [ 0.0001177500000000, -0.0013960500000000, -0.0014973900000000 ] - [ 0.0003748100000000, 0.0014053700000000, -0.0000077700000000 ] - [ 0.0014055600000000, 0.0018365900000000, -0.0024500900000000 ] - [ 0.0003423800000000, -0.0007586900000000, 0.0007572000000000 ] - [ 0.0001177500000000, -0.0013960500000000, 0.0014973900000000 ] - [ -0.0034028300000000, 0.0014871800000000, 0.0017051300000000 ] - [ 0.0041362700000000, -0.0010664100000000, -0.0003503800000000 ] - [ 0.0013774800000000, -0.0007246100000000, 0.0001692600000000 ] - [ -0.0029933700000000, -0.0038800200000000, -0.0003422100000000 ] - [ 0.0198111000000000, -0.0228675000000000, 0.0231785100000000 ] - [ 0.0008720500000000, 0.0011079900000000, 0.0005050800000000 ] - [ 0.0014606100000000, -0.0033834800000000, 0.0011190400000000 ] - [ -0.0004819200000000, -0.0000027600000000, 0.0000916100000000 ] - [ 0.0008520800000000, -0.0003026300000000, 0.0001183200000000 ] - [ -0.0026883300000000, 0.0010439900000000, 0.0031330200000000 ] - [ -0.0007007200000000, -0.0003683300000000, 0.0005534400000000 ] - [ 0.0012210800000000, -0.0016936900000000, -0.0006538100000000 ] - [ 0.0010896700000000, -0.0006285600000000, 0.0028927200000000 ] - [ -0.0005083800000000, 0.0005606800000000, 0.0003507800000000 ] - [ -0.0019387100000000, -0.0012444600000000, -0.0024208000000000 ] - [ 0.0002052600000000, 0.0001217300000000, 0.0004788000000000 ] - [ 0.0190455200000000, -0.0141743800000000, -0.0165521100000000 ] - [ 0.0002356900000000, 0.0009076600000000, 0.0008921400000000 ] - [ 0.0004539000000000, -0.0048331700000000, -0.0006958200000000 ] - [ -0.0006308100000000, -0.0009397000000000, -0.0000404000000000 ] - [ -0.2922313600000000, 0.3420394700000000, 0.0000000000000000 ] - [ 0.0021184800000000, 0.0006401200000000, 0.0000000000000000 ] - [ 0.0039347700000000, -0.0039048400000000, 0.0000000000000000 ] - [ -0.0002374100000000, -0.0004813800000000, 0.0000000000000000 ] - [ 0.0013302000000000, 0.0014179100000000, 0.0000000000000000 ] - [ 0.0005831600000000, 0.0020421700000000, 0.0000000000000000 ] - [ -0.0002113200000000, -0.0026701900000000, 0.0000000000000000 ] - [ 0.0004275100000000, -0.0020858100000000, 0.0000000000000000 ] - [ 0.0024142000000000, 0.0011322600000000, 0.0000000000000000 ] - [ -0.0018951800000000, 0.0010868500000000, 0.0000000000000000 ] - [ -0.0020602300000000, 0.0000988700000000, 0.0000000000000000 ] - [ 0.0016007700000000, 0.0001109900000000, 0.0000000000000000 ] - [ -0.0183187500000000, -0.0205137400000000, 0.0000000000000000 ] - [ 0.0028381400000000, 0.0000190900000000, 0.0000000000000000 ] - [ 0.0028118300000000, -0.0025600900000000, 0.0000000000000000 ] - [ -0.0031805400000000, -0.0012502800000000, 0.0000000000000000 ] - [ 0.0076042500000000, 0.0167485300000000, 0.0000000000000000 ] - [ 0.0018466100000000, 0.0026115500000000, 0.0000000000000000 ] - [ -0.0002139800000000, -0.0031534200000000, 0.0000000000000000 ] - [ -0.0015834200000000, -0.0023347600000000, 0.0000000000000000 ] - [ 0.0000728300000000, 0.0002615500000000, 0.0000000000000000 ] - [ -0.0033018500000000, 0.0031670400000000, 0.0000000000000000 ] - [ -0.0011162600000000, -0.0006107500000000, 0.0000000000000000 ] - [ 0.0009614900000000, -0.0024539600000000, 0.0000000000000000 ] - [ -0.0010344200000000, -0.0020747800000000, 0.0000000000000000 ] - [ 0.0018854900000000, -0.0044245600000000, 0.0000000000000000 ] - [ 0.0005160700000000, 0.0017068900000000, 0.0000000000000000 ] - [ -0.0009856900000000, 0.0029413800000000, 0.0000000000000000 ] - [ 0.0185330200000000, -0.0143746500000000, 0.0000000000000000 ] - [ -0.0048906800000000, -0.0013541600000000, 0.0000000000000000 ] - [ -0.0031943100000000, 0.0027304000000000, 0.0000000000000000 ] - [ 0.0046002800000000, 0.0048104900000000, 0.0000000000000000 ] - [ 0.0749436100000000, -0.1801848600000000, 0.0000000000000000 ] - [ -0.0027901800000000, -0.0012003000000000, 0.0000000000000000 ] - [ -0.0041619500000000, 0.0054733400000000, 0.0000000000000000 ] - [ 0.0020147600000000, 0.0010356000000000, 0.0000000000000000 ] - [ -0.0019992500000000, -0.0005100900000000, 0.0000000000000000 ] - [ 0.0044224600000000, -0.0027004500000000, 0.0000000000000000 ] - [ 0.0016630900000000, 0.0007724000000000, 0.0000000000000000 ] - [ -0.0026885400000000, 0.0023625100000000, 0.0000000000000000 ] - [ -0.0024761600000000, -0.0021503500000000, 0.0000000000000000 ] - [ 0.0013856500000000, -0.0018534700000000, 0.0000000000000000 ] - [ 0.0023539900000000, 0.0024432300000000, 0.0000000000000000 ] - [ -0.0010644300000000, 0.0010230400000000, 0.0000000000000000 ] - [ 0.1371897100000000, -0.0806518400000000, 0.0000000000000000 ] - [ -0.0021289700000000, -0.0024209200000000, 0.0000000000000000 ] - [ -0.0030252500000000, 0.0061718500000000, 0.0000000000000000 ] - [ 0.0014609300000000, 0.0021644700000000, 0.0000000000000000 ] - [ -0.0025673800000000, -0.0005775900000000, 0.0009397600000000 ] - [ 0.0007751300000000, -0.0035575800000000, -0.0002713400000000 ] - [ 0.0009629700000000, 0.0013709500000000, -0.0003029700000000 ] - [ -0.0005749100000000, 0.0013345000000000, 0.0003113200000000 ] - [ 0.0023868100000000, -0.0030894000000000, 0.0005511400000000 ] - [ -0.0010206900000000, -0.0004031200000000, 0.0005023000000000 ] - [ -0.0008444400000000, 0.0014351600000000, 0.0003150100000000 ] - [ 0.0007348800000000, 0.0004583500000000, 0.0000634100000000 ] - [ -0.0025673800000000, -0.0005775900000000, -0.0009397600000000 ] - [ 0.0007751300000000, -0.0035575800000000, 0.0002713400000000 ] - [ 0.0009629700000000, 0.0013709500000000, 0.0003029700000000 ] - [ -0.0005749100000000, 0.0013345000000000, -0.0003113200000000 ] - [ 0.0023868100000000, -0.0030894000000000, -0.0005511400000000 ] - [ -0.0010206900000000, -0.0004031200000000, -0.0005023000000000 ] - [ -0.0008444400000000, 0.0014351600000000, -0.0003150100000000 ] - [ 0.0007348800000000, 0.0004583500000000, -0.0000634100000000 ] - [ 0.0007298900000000, -0.0008679600000000, -0.0003239600000000 ] - [ -0.0064135300000000, 0.0090406500000000, -0.0088066200000000 ] - [ -0.0008171200000000, 0.0000841700000000, 0.0000338400000000 ] - [ 0.0046306700000000, 0.0100189700000000, 0.0093923800000000 ] - [ 0.0007298900000000, -0.0008679600000000, 0.0003239600000000 ] - [ -0.0064135300000000, 0.0090406500000000, 0.0088066200000000 ] - [ -0.0008171200000000, 0.0000841700000000, -0.0000338400000000 ] - [ 0.0046306700000000, 0.0100189700000000, -0.0093923800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0116548200000000, -0.0111335500000000, 0.0015435000000000 ] - [ -0.0006280400000000, -0.0001351200000000, -0.0006965300000000 ] - [ -0.0002535400000000, 0.0017369900000000, -0.0015882900000000 ] - [ -0.0003079700000000, -0.0000580900000000, -0.0005063800000000 ] - [ -0.0008934700000000, 0.0004501600000000, 0.0013838300000000 ] - [ -0.0001252300000000, 0.0002660300000000, -0.0000666900000000 ] - [ -0.0006906600000000, -0.0006786700000000, 0.0014535800000000 ] - [ -0.0002713500000000, 0.0001389000000000, -0.0002655100000000 ] - [ -0.0000260700000000, -0.0002835900000000, -0.0002079900000000 ] - [ 0.0005119100000000, 0.0003228700000000, 0.0023448300000000 ] - [ -0.0000219200000000, -0.0003396200000000, -0.0002767300000000 ] - [ 0.0002102400000000, -0.0005371400000000, 0.0001614000000000 ] - [ -0.0136598600000000, 0.0167416500000000, 0.0056007200000000 ] - [ 0.0001179800000000, 0.0003870300000000, -0.0005749700000000 ] - [ 0.0005106500000000, -0.0009770700000000, -0.0013401800000000 ] - [ 0.0001039500000000, 0.0002827600000000, -0.0005219900000000 ] - [ 0.0003060200000000, -0.0001715200000000, -0.0008520400000000 ] - [ -0.0016160300000000, 0.0001034500000000, -0.0016110900000000 ] - [ 0.0002656400000000, -0.0003352000000000, -0.0005698500000000 ] - [ -0.0006390600000000, -0.0024146500000000, -0.0016112100000000 ] - [ -0.0001121200000000, -0.0000192300000000, -0.0000151500000000 ] - [ 0.0008090000000000, 0.0005801400000000, 0.0015560300000000 ] - [ 0.0002741800000000, 0.0001479300000000, -0.0002709800000000 ] - [ 0.0003179400000000, 0.0006151200000000, 0.0003041400000000 ] - [ 0.0006975600000000, 0.0002261000000000, 0.0007723700000000 ] - [ -0.0002164600000000, -0.0003728400000000, 0.0023429300000000 ] - [ 0.0003149500000000, 0.0000635400000000, 0.0005133600000000 ] - [ 0.0002716300000000, -0.0004008600000000, 0.0010889300000000 ] - [ 0.0001832300000000, -0.0002263500000000, -0.0000845600000000 ] - [ 0.0020979300000000, -0.0005116200000000, -0.0008278900000000 ] - [ 0.0002136500000000, -0.0000714800000000, 0.0002138000000000 ] - [ 0.0011162100000000, 0.0020147100000000, -0.0008279000000000 ] - [ 0.0138864300000000, -0.0162352400000000, 0.0064097000000000 ] - [ 0.0000008700000000, 0.0002294900000000, 0.0002084300000000 ] - [ -0.0003976300000000, 0.0015943600000000, -0.0005544600000000 ] - [ 0.0000107900000000, 0.0003361900000000, 0.0002633300000000 ] - [ -0.0000872500000000, -0.0003341800000000, 0.0005787700000000 ] - [ -0.0006313300000000, -0.0009301500000000, 0.0031282200000000 ] - [ -0.0000937300000000, -0.0002760000000000, 0.0005128100000000 ] - [ -0.0003249600000000, -0.0000793800000000, 0.0009485900000000 ] - [ 0.0004121000000000, -0.0000431900000000, 0.0021706800000000 ] - [ -0.0003493000000000, 0.0001428500000000, 0.0007197400000000 ] - [ 0.0002130800000000, 0.0010829300000000, 0.0022405300000000 ] - [ -0.0002057200000000, 0.0002681400000000, 0.0005198300000000 ] - [ -0.0123506000000000, 0.0110004500000000, 0.0023497100000000 ] - [ 0.0000413200000000, -0.0000750900000000, 0.0000870500000000 ] - [ -0.0003409800000000, -0.0019477400000000, -0.0008059100000000 ] - [ -0.0002802200000000, -0.0001481800000000, 0.0002791000000000 ] - [ 0.0002592100000000, -0.0001254200000000, -0.0516894500000000 ] - [ 0.0006591300000000, 0.0001539200000000, -0.0001736300000000 ] - [ 0.0006560200000000, 0.0001570200000000, -0.0006957300000000 ] - [ 0.0006571900000000, 0.0001589200000000, -0.0000806900000000 ] - [ 0.0004609600000000, -0.0004914100000000, 0.0007221000000000 ] - [ 0.0004637800000000, -0.0004911900000000, 0.0005584200000000 ] - [ 0.0004628800000000, -0.0004913300000000, 0.0003936500000000 ] - [ 0.0004630000000000, -0.0004883000000000, 0.0002313700000000 ] - [ 0.0001950500000000, 0.0006452200000000, 0.0003937500000000 ] - [ 0.0001985700000000, 0.0006481000000000, 0.0007222200000000 ] - [ 0.0001937500000000, 0.0006460000000000, 0.0005583300000000 ] - [ 0.0001965600000000, 0.0006468400000000, 0.0002314700000000 ] - [ -0.0001884800000000, -0.0006136800000000, -0.0066373700000000 ] - [ -0.0001937100000000, -0.0006447200000000, -0.0004951400000000 ] - [ -0.0001965600000000, -0.0006470700000000, -0.0006589300000000 ] - [ -0.0001947200000000, -0.0006436400000000, -0.0007033800000000 ] - [ -0.0004326700000000, 0.0004974600000000, -0.0066373700000000 ] - [ -0.0004621300000000, 0.0004892700000000, -0.0007032600000000 ] - [ -0.0004622900000000, 0.0004909700000000, -0.0004952000000000 ] - [ -0.0004611900000000, 0.0004938800000000, -0.0006588900000000 ] - [ -0.0006560200000000, -0.0001561000000000, 0.0002067600000000 ] - [ -0.0006530600000000, -0.0001571600000000, 0.0013021100000000 ] - [ -0.0006551700000000, -0.0001533800000000, 0.0000829100000000 ] - [ -0.0006563300000000, -0.0001543200000000, 0.0003582200000000 ] - [ -0.0000827000000000, -0.0000522800000000, -0.0009657200000000 ] - [ -0.0000891600000000, -0.0000499400000000, -0.0026326600000000 ] - [ -0.0000849100000000, -0.0000546700000000, -0.0002352100000000 ] - [ -0.0000844500000000, -0.0000564500000000, -0.0011601300000000 ] - [ -0.0001034300000000, 0.0000281400000000, 0.0011690600000000 ] - [ -0.0000894200000000, 0.0000479400000000, 0.0029561100000000 ] - [ -0.0000878000000000, 0.0000463200000000, 0.0003402100000000 ] - [ -0.0000885000000000, 0.0000434000000000, 0.0041429600000000 ] - [ -0.0001146800000000, 0.0003049900000000, 0.0290857200000000 ] - [ -0.0000015300000000, -0.0000980900000000, 0.0002573700000000 ] - [ 0.0000049000000000, -0.0000992600000000, 0.0025299900000000 ] - [ 0.0000023100000000, -0.0001018400000000, 0.0002476500000000 ] - [ -0.0000037500000000, 0.0000991600000000, -0.0003462400000000 ] - [ -0.0000083900000000, 0.0000977300000000, -0.0039384800000000 ] - [ -0.0000004800000000, 0.0000979900000000, -0.0002527000000000 ] - [ -0.0000037800000000, 0.0000975900000000, -0.0010108900000000 ] - [ 0.0000886400000000, -0.0000482000000000, -0.0023240200000000 ] - [ 0.0000842500000000, -0.0000480300000000, -0.0006869700000000 ] - [ 0.0000875800000000, -0.0000448900000000, -0.0023264900000000 ] - [ 0.0000860800000000, -0.0000484100000000, -0.0002629900000000 ] - [ 0.0005438000000000, -0.0000813500000000, 0.0313565500000000 ] - [ 0.0000814100000000, 0.0000561400000000, 0.0007031100000000 ] - [ 0.0000859900000000, 0.0000524400000000, 0.0024833000000000 ] - [ 0.0000831400000000, 0.0000503100000000, 0.0002064700000000 ] - [ 0.0007577300000000, 0.0002006500000000, 0.0003516300000000 ] - [ -0.0021277800000000, -0.0010923200000000, 0.0000501300000000 ] - [ 0.0001603800000000, 0.0001459000000000, 0.0003829100000000 ] - [ -0.0001098600000000, -0.0000345200000000, 0.0003421300000000 ] - [ -0.0014904100000000, -0.0014748600000000, -0.0024322200000000 ] - [ 0.0001798300000000, 0.0000299400000000, 0.0002413000000000 ] - [ -0.0001139200000000, 0.0000143600000000, 0.0002213500000000 ] - [ 0.0001201300000000, 0.0001520100000000, 0.0002286200000000 ] - [ -0.0007602100000000, -0.0001971900000000, -0.0002851700000000 ] - [ 0.0021317000000000, 0.0010963700000000, -0.0005958600000000 ] - [ -0.0001593100000000, -0.0001496100000000, -0.0002539300000000 ] - [ 0.0001098400000000, 0.0000339000000000, -0.0002912600000000 ] - [ 0.0015000600000000, 0.0014850200000000, -0.0030669800000000 ] - [ -0.0001826300000000, -0.0000294100000000, -0.0003910800000000 ] - [ 0.0001133500000000, -0.0000151500000000, -0.0004111000000000 ] - [ -0.0001220200000000, -0.0001552400000000, -0.0004040900000000 ] - [ 0.0001934200000000, 0.0002184200000000, 0.0000898400000000 ] - [ -0.0025609100000000, 0.0041838400000000, -0.0038930700000000 ] - [ -0.0001308100000000, -0.0001675400000000, -0.0000445700000000 ] - [ -0.0011914400000000, -0.0051165200000000, -0.0035207100000000 ] - [ -0.0002005400000000, -0.0002202300000000, 0.0000780100000000 ] - [ 0.0025706300000000, -0.0041911300000000, -0.0039064100000000 ] - [ 0.0001258600000000, 0.0001655400000000, -0.0000462300000000 ] - [ 0.0012094400000000, 0.0051130600000000, -0.0035310600000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000144998, 0.0000000000000000 ] forces: - [ -0.0003378100000000, -0.0006463400000000, -0.0014517300000000 ] - [ -0.0012494400000000, -0.0003989800000000, 0.0012047800000000 ] - [ -0.0005183900000000, 0.0003113900000000, -0.0006274400000000 ] - [ 0.0002914500000000, -0.0003611600000000, -0.0000272100000000 ] - [ 0.0001906100000000, -0.0080692800000000, 0.0036444800000000 ] - [ -0.0030985600000000, 0.0009501300000000, 0.0002251000000000 ] - [ -0.0019382100000000, 0.0008618600000000, 0.0000968800000000 ] - [ 0.0030925700000000, -0.0034733300000000, -0.0044390900000000 ] - [ -0.0096762500000000, 0.0117330400000000, -0.0105820100000000 ] - [ -0.0026878400000000, -0.0016953100000000, 0.0000148400000000 ] - [ 0.0005667700000000, 0.0021404100000000, -0.0005082400000000 ] - [ -0.0006296500000000, -0.0005792200000000, -0.0004957100000000 ] - [ -0.0012898000000000, 0.0006740900000000, -0.0001589400000000 ] - [ 0.0036860500000000, -0.0012634000000000, -0.0022629100000000 ] - [ 0.0005217600000000, -0.0005582100000000, -0.0012896900000000 ] - [ -0.0006763000000000, 0.0011925500000000, 0.0001704500000000 ] - [ -0.0000194900000000, 0.0004179600000000, -0.0015617700000000 ] - [ -0.0005958300000000, -0.0007563800000000, -0.0004434000000000 ] - [ 0.0016497900000000, 0.0010939700000000, 0.0014028400000000 ] - [ -0.0007258700000000, -0.0007481800000000, -0.0010036200000000 ] - [ 0.0425159000000000, -0.0194805100000000, -0.0382546700000000 ] - [ -0.0014242700000000, -0.0004588000000000, -0.0005771500000000 ] - [ 0.0001778800000000, 0.0033042800000000, 0.0004786100000000 ] - [ -0.0004031300000000, -0.0014500300000000, -0.0008497700000000 ] - [ 0.0425159000000000, -0.0194805100000000, 0.0382546700000000 ] - [ -0.0014242700000000, -0.0004588000000000, 0.0005771500000000 ] - [ 0.0001778800000000, 0.0033042800000000, -0.0004786100000000 ] - [ -0.0004031300000000, -0.0014500300000000, 0.0008497700000000 ] - [ -0.0000194900000000, 0.0004179600000000, 0.0015617700000000 ] - [ -0.0005958300000000, -0.0007563800000000, 0.0004434000000000 ] - [ 0.0016497900000000, 0.0010939700000000, -0.0014028400000000 ] - [ -0.0007258700000000, -0.0007481800000000, 0.0010036200000000 ] - [ -0.0012898000000000, 0.0006740900000000, 0.0001589400000000 ] - [ 0.0036860500000000, -0.0012634000000000, 0.0022629100000000 ] - [ 0.0005217600000000, -0.0005582100000000, 0.0012896900000000 ] - [ -0.0006763000000000, 0.0011925500000000, -0.0001704500000000 ] - [ -0.0096762500000000, 0.0117330400000000, 0.0105820100000000 ] - [ -0.0026878400000000, -0.0016953100000000, -0.0000148400000000 ] - [ 0.0005667700000000, 0.0021404100000000, 0.0005082400000000 ] - [ -0.0006296500000000, -0.0005792200000000, 0.0004957100000000 ] - [ 0.0001906100000000, -0.0080692800000000, -0.0036444800000000 ] - [ -0.0030985600000000, 0.0009501300000000, -0.0002251000000000 ] - [ -0.0019382100000000, 0.0008618600000000, -0.0000968800000000 ] - [ 0.0030925700000000, -0.0034733300000000, 0.0044390900000000 ] - [ -0.0003378100000000, -0.0006463400000000, 0.0014517300000000 ] - [ -0.0012494400000000, -0.0003989800000000, -0.0012047800000000 ] - [ -0.0005183900000000, 0.0003113900000000, 0.0006274400000000 ] - [ 0.0002914500000000, -0.0003611600000000, 0.0000272100000000 ] - [ -0.0003567600000000, 0.0006621000000000, 0.0000000000000000 ] - [ 0.0018865500000000, -0.0013975100000000, 0.0000000000000000 ] - [ 0.0012704000000000, -0.0001786700000000, 0.0000000000000000 ] - [ 0.0001443500000000, 0.0008936400000000, 0.0000000000000000 ] - [ 0.0998498000000000, 0.0765864800000000, 0.0000000000000000 ] - [ -0.0023738100000000, -0.0011503500000000, 0.0000000000000000 ] - [ 0.0001907400000000, 0.0023758000000000, 0.0000000000000000 ] - [ 0.0000090500000000, -0.0033860700000000, 0.0000000000000000 ] - [ 0.0219151800000000, 0.0105278800000000, 0.0000000000000000 ] - [ -0.0036786500000000, -0.0001401200000000, 0.0000000000000000 ] - [ -0.0015753800000000, 0.0040355900000000, 0.0000000000000000 ] - [ -0.0009881300000000, -0.0010614200000000, 0.0000000000000000 ] - [ -0.0012104800000000, -0.0005593900000000, 0.0000000000000000 ] - [ 0.0003387500000000, -0.0009879600000000, 0.0000000000000000 ] - [ 0.0020135600000000, -0.0002130500000000, 0.0000000000000000 ] - [ -0.0016964800000000, -0.0006600200000000, 0.0000000000000000 ] - [ -0.0001924900000000, 0.0005838400000000, 0.0000000000000000 ] - [ -0.0010605600000000, -0.0007989200000000, 0.0000000000000000 ] - [ 0.0001504400000000, 0.0019016500000000, 0.0000000000000000 ] - [ -0.0008578400000000, 0.0000030200000000, 0.0000000000000000 ] - [ 0.1788372400000000, -0.0537553500000000, 0.0000000000000000 ] - [ -0.0039325200000000, 0.0005052500000000, 0.0000000000000000 ] - [ -0.0021163900000000, 0.0025868100000000, 0.0000000000000000 ] - [ -0.0005453000000000, -0.0016775700000000, 0.0000000000000000 ] - [ -0.3832460300000000, 0.0335686300000000, 0.0000000000000000 ] - [ 0.0043180100000000, 0.0005198800000000, 0.0000000000000000 ] - [ 0.0013077400000000, -0.0042385200000000, 0.0000000000000000 ] - [ 0.0005694000000000, 0.0029563000000000, 0.0000000000000000 ] - [ 0.0000268400000000, -0.0000505000000000, 0.0000000000000000 ] - [ 0.0004632600000000, 0.0013765200000000, 0.0000000000000000 ] - [ -0.0023423300000000, -0.0018734700000000, 0.0000000000000000 ] - [ 0.0015705600000000, 0.0008414600000000, 0.0000000000000000 ] - [ 0.0018449800000000, -0.0005522000000000, 0.0000000000000000 ] - [ -0.0016022300000000, 0.0009965100000000, 0.0000000000000000 ] - [ -0.0021950500000000, 0.0001539100000000, 0.0000000000000000 ] - [ 0.0017979300000000, -0.0009693400000000, 0.0000000000000000 ] - [ 0.0212396000000000, -0.0551191300000000, 0.0000000000000000 ] - [ 0.0059209000000000, 0.0012115500000000, 0.0000000000000000 ] - [ -0.0005526100000000, -0.0054224200000000, 0.0000000000000000 ] - [ 0.0013948700000000, 0.0020535100000000, 0.0000000000000000 ] - [ -0.0169592400000000, 0.0330725100000000, 0.0000000000000000 ] - [ 0.0047662400000000, -0.0001104200000000, 0.0000000000000000 ] - [ 0.0036887100000000, -0.0025022400000000, 0.0000000000000000 ] - [ 0.0028695100000000, 0.0073623700000000, 0.0000000000000000 ] - [ 0.0005862200000000, -0.0004307000000000, 0.0000000000000000 ] - [ -0.0001915700000000, 0.0017412000000000, 0.0000000000000000 ] - [ -0.0004317400000000, -0.0007393700000000, 0.0000000000000000 ] - [ 0.0002991400000000, -0.0000537800000000, 0.0000000000000000 ] - [ -0.0048067500000000, -0.0004782200000000, 0.0020644800000000 ] - [ 0.0013890500000000, 0.0001004500000000, 0.0003076600000000 ] - [ 0.0002897100000000, -0.0010171200000000, 0.0001698800000000 ] - [ 0.0001571300000000, 0.0007692400000000, 0.0005160900000000 ] - [ 0.0061893900000000, -0.0016458100000000, 0.0055216000000000 ] - [ 0.0042956900000000, 0.0020188100000000, -0.0029422200000000 ] - [ -0.0010055500000000, -0.0001747700000000, 0.0002047600000000 ] - [ 0.0003943700000000, -0.0003019900000000, 0.0003268500000000 ] - [ -0.0048067500000000, -0.0004782200000000, -0.0020644800000000 ] - [ 0.0013890500000000, 0.0001004500000000, -0.0003076600000000 ] - [ 0.0002897100000000, -0.0010171200000000, -0.0001698800000000 ] - [ 0.0001571300000000, 0.0007692400000000, -0.0005160900000000 ] - [ 0.0061893900000000, -0.0016458100000000, -0.0055216000000000 ] - [ 0.0042956900000000, 0.0020188100000000, 0.0029422200000000 ] - [ -0.0010055500000000, -0.0001747700000000, -0.0002047600000000 ] - [ 0.0003943700000000, -0.0003019900000000, -0.0003268500000000 ] - [ -0.0091674300000000, -0.0029406800000000, 0.0000164900000000 ] - [ 0.0027082400000000, 0.0000123400000000, -0.0001107500000000 ] - [ 0.0035747000000000, -0.0065646600000000, 0.0049479300000000 ] - [ 0.0029773400000000, 0.0032379200000000, -0.0030588800000000 ] - [ -0.0091674300000000, -0.0029406800000000, -0.0000164900000000 ] - [ 0.0027082400000000, 0.0000123400000000, 0.0001107500000000 ] - [ 0.0035747000000000, -0.0065646600000000, -0.0049479300000000 ] - [ 0.0029773400000000, 0.0032379200000000, 0.0030588800000000 ]- atom: 73 displacement: [ -0.0100000000000000, -0.0000000000144998, 0.0000000000000000 ] forces: - [ -0.0002459200000000, 0.0004319000000000, 0.0006652200000000 ] - [ 0.0006551300000000, 0.0001802900000000, -0.0019854700000000 ] - [ -0.0000707000000000, -0.0005209400000000, -0.0001577300000000 ] - [ -0.0008855000000000, 0.0001456200000000, -0.0007569100000000 ] - [ -0.0006732700000000, 0.0085011200000000, -0.0044494100000000 ] - [ 0.0026113900000000, -0.0005483600000000, -0.0010021300000000 ] - [ 0.0014516500000000, -0.0004512100000000, -0.0008760400000000 ] - [ -0.0036058100000000, 0.0039141300000000, 0.0036911900000000 ] - [ 0.0095698700000000, -0.0123505500000000, 0.0097725700000000 ] - [ 0.0025730500000000, 0.0010629100000000, -0.0007926700000000 ] - [ -0.0006635900000000, -0.0027939400000000, -0.0002651800000000 ] - [ 0.0005189000000000, -0.0000365000000000, -0.0002865500000000 ] - [ 0.0014009400000000, -0.0000542800000000, -0.0006294200000000 ] - [ -0.0036054100000000, 0.0018874200000000, 0.0015010600000000 ] - [ -0.0004088500000000, 0.0011784500000000, 0.0005068200000000 ] - [ 0.0007868900000000, -0.0005750300000000, -0.0009538600000000 ] - [ 0.0005298100000000, -0.0008283200000000, 0.0008064500000000 ] - [ 0.0010745600000000, 0.0003515200000000, -0.0003414400000000 ] - [ -0.0011680500000000, -0.0014951100000000, -0.0021819000000000 ] - [ 0.0012064900000000, 0.0003404500000000, 0.0002190400000000 ] - [ -0.0426009900000000, 0.0201679100000000, 0.0381417600000000 ] - [ 0.0020144500000000, 0.0006736900000000, -0.0002036400000000 ] - [ 0.0004154400000000, -0.0030854800000000, -0.0012555700000000 ] - [ 0.0009952100000000, 0.0016654400000000, 0.0000694300000000 ] - [ -0.0426009900000000, 0.0201679100000000, -0.0381417600000000 ] - [ 0.0020144500000000, 0.0006736900000000, 0.0002036400000000 ] - [ 0.0004154400000000, -0.0030854800000000, 0.0012555700000000 ] - [ 0.0009952100000000, 0.0016654400000000, -0.0000694300000000 ] - [ 0.0005298100000000, -0.0008283200000000, -0.0008064500000000 ] - [ 0.0010745600000000, 0.0003515200000000, 0.0003414400000000 ] - [ -0.0011680500000000, -0.0014951100000000, 0.0021819000000000 ] - [ 0.0012064900000000, 0.0003404500000000, -0.0002190400000000 ] - [ 0.0014009400000000, -0.0000542800000000, 0.0006294200000000 ] - [ -0.0036054100000000, 0.0018874200000000, -0.0015010600000000 ] - [ -0.0004088500000000, 0.0011784500000000, -0.0005068200000000 ] - [ 0.0007868900000000, -0.0005750300000000, 0.0009538600000000 ] - [ 0.0095698700000000, -0.0123505500000000, -0.0097725700000000 ] - [ 0.0025730500000000, 0.0010629100000000, 0.0007926700000000 ] - [ -0.0006635900000000, -0.0027939400000000, 0.0002651800000000 ] - [ 0.0005189000000000, -0.0000365000000000, 0.0002865500000000 ] - [ -0.0006732700000000, 0.0085011200000000, 0.0044494100000000 ] - [ 0.0026113900000000, -0.0005483600000000, 0.0010021300000000 ] - [ 0.0014516500000000, -0.0004512100000000, 0.0008760400000000 ] - [ -0.0036058100000000, 0.0039141300000000, -0.0036911900000000 ] - [ -0.0002459200000000, 0.0004319000000000, -0.0006652200000000 ] - [ 0.0006551300000000, 0.0001802900000000, 0.0019854700000000 ] - [ -0.0000707000000000, -0.0005209400000000, 0.0001577300000000 ] - [ -0.0008855000000000, 0.0001456200000000, 0.0007569100000000 ] - [ 0.0016726400000000, -0.0003561700000000, 0.0000000000000000 ] - [ -0.0005869200000000, 0.0017120100000000, 0.0000000000000000 ] - [ 0.0000405100000000, 0.0004912200000000, 0.0000000000000000 ] - [ 0.0011669400000000, -0.0005868800000000, 0.0000000000000000 ] - [ -0.0967283900000000, -0.0733986600000000, 0.0000000000000000 ] - [ 0.0032934900000000, 0.0001630300000000, 0.0000000000000000 ] - [ 0.0007338300000000, -0.0033457200000000, 0.0000000000000000 ] - [ 0.0009133400000000, 0.0024187600000000, 0.0000000000000000 ] - [ -0.0215373200000000, -0.0092964000000000, 0.0000000000000000 ] - [ 0.0040641200000000, 0.0014247200000000, 0.0000000000000000 ] - [ 0.0019800700000000, -0.0027098100000000, 0.0000000000000000 ] - [ 0.0013861700000000, 0.0023561400000000, 0.0000000000000000 ] - [ 0.0008351100000000, -0.0007233500000000, 0.0000000000000000 ] - [ -0.0007469100000000, -0.0003038000000000, 0.0000000000000000 ] - [ -0.0024030600000000, -0.0010728800000000, 0.0000000000000000 ] - [ 0.0013005500000000, -0.0006299500000000, 0.0000000000000000 ] - [ -0.0007216700000000, 0.0004047500000000, 0.0000000000000000 ] - [ 0.0001330100000000, 0.0017758600000000, 0.0000000000000000 ] - [ -0.0010696700000000, -0.0009152600000000, 0.0000000000000000 ] - [ -0.0000654700000000, 0.0009742700000000, 0.0000000000000000 ] - [ -0.1917752600000000, 0.0592274000000000, 0.0000000000000000 ] - [ 0.0026127800000000, -0.0008173900000000, 0.0000000000000000 ] - [ 0.0008224500000000, -0.0028934100000000, 0.0000000000000000 ] - [ -0.0007649600000000, 0.0013746900000000, 0.0000000000000000 ] - [ 0.3939676400000000, -0.0448514500000000, 0.0000000000000000 ] - [ -0.0044789600000000, -0.0006281900000000, 0.0000000000000000 ] - [ -0.0014863500000000, 0.0041254500000000, 0.0000000000000000 ] - [ -0.0007412900000000, -0.0030734800000000, 0.0000000000000000 ] - [ -0.0002200100000000, 0.0001296800000000, 0.0000000000000000 ] - [ -0.0006290700000000, -0.0012814000000000, 0.0000000000000000 ] - [ 0.0021686400000000, 0.0019597900000000, 0.0000000000000000 ] - [ -0.0017435100000000, -0.0007457200000000, 0.0000000000000000 ] - [ -0.0018491800000000, 0.0003516200000000, 0.0000000000000000 ] - [ 0.0016248100000000, -0.0011893100000000, 0.0000000000000000 ] - [ 0.0021997800000000, -0.0003561900000000, 0.0000000000000000 ] - [ -0.0017897400000000, 0.0007760500000000, 0.0000000000000000 ] - [ -0.0215341100000000, 0.0554892400000000, 0.0000000000000000 ] - [ -0.0059171300000000, -0.0010013600000000, 0.0000000000000000 ] - [ 0.0004813100000000, 0.0056174200000000, 0.0000000000000000 ] - [ -0.0014075900000000, -0.0018642100000000, 0.0000000000000000 ] - [ 0.0172107900000000, -0.0331137200000000, 0.0000000000000000 ] - [ -0.0045854500000000, 0.0000264500000000, 0.0000000000000000 ] - [ -0.0034987400000000, 0.0023958100000000, 0.0000000000000000 ] - [ -0.0027061200000000, -0.0074935600000000, 0.0000000000000000 ] - [ -0.0004300800000000, 0.0005340300000000, 0.0000000000000000 ] - [ 0.0003700400000000, -0.0016312700000000, 0.0000000000000000 ] - [ 0.0005996900000000, 0.0008418600000000, 0.0000000000000000 ] - [ -0.0001269800000000, 0.0001689800000000, 0.0000000000000000 ] - [ 0.0048183600000000, 0.0004637400000000, -0.0014149100000000 ] - [ -0.0013863900000000, -0.0000979100000000, 0.0003249300000000 ] - [ -0.0002934100000000, 0.0010171100000000, 0.0004627700000000 ] - [ -0.0001564100000000, -0.0007711500000000, 0.0001154600000000 ] - [ -0.0061286400000000, 0.0016372700000000, -0.0048160400000000 ] - [ -0.0043140000000000, -0.0020163800000000, 0.0035916600000000 ] - [ 0.0010051700000000, 0.0001731700000000, 0.0004325900000000 ] - [ -0.0003927500000000, 0.0003043400000000, 0.0003083600000000 ] - [ 0.0048183600000000, 0.0004637400000000, 0.0014149100000000 ] - [ -0.0013863900000000, -0.0000979100000000, -0.0003249300000000 ] - [ -0.0002934100000000, 0.0010171100000000, -0.0004627700000000 ] - [ -0.0001564100000000, -0.0007711500000000, -0.0001154600000000 ] - [ -0.0061286400000000, 0.0016372700000000, 0.0048160400000000 ] - [ -0.0043140000000000, -0.0020163800000000, -0.0035916600000000 ] - [ 0.0010051700000000, 0.0001731700000000, -0.0004325900000000 ] - [ -0.0003927500000000, 0.0003043400000000, -0.0003083600000000 ] - [ 0.0092266500000000, 0.0029724400000000, -0.0000033500000000 ] - [ -0.0027047200000000, -0.0000179000000000, 0.0001030200000000 ] - [ -0.0035747200000000, 0.0065743400000000, -0.0049608900000000 ] - [ -0.0029917300000000, -0.0032300500000000, 0.0030526100000000 ] - [ 0.0092266500000000, 0.0029724400000000, 0.0000033500000000 ] - [ -0.0027047200000000, -0.0000179000000000, -0.0001030200000000 ] - [ -0.0035747200000000, 0.0065743400000000, 0.0049608900000000 ] - [ -0.0029917300000000, -0.0032300500000000, -0.0030526100000000 ]- atom: 73 displacement: [ -0.0050000000180118, 0.0086602540274453, 0.0000000000000000 ] forces: - [ -0.0007761700000000, 0.0022710500000000, -0.0021630700000000 ] - [ 0.0004346600000000, 0.0008449900000000, -0.0023787100000000 ] - [ 0.0001876400000000, -0.0011673500000000, 0.0001324200000000 ] - [ -0.0011116100000000, -0.0020635100000000, 0.0010252500000000 ] - [ -0.0051183300000000, -0.0048573300000000, 0.0050888700000000 ] - [ 0.0020485600000000, -0.0008930200000000, -0.0005260500000000 ] - [ 0.0023470400000000, 0.0001050200000000, -0.0014651600000000 ] - [ -0.0082053200000000, -0.0013570200000000, 0.0014388800000000 ] - [ 0.0101548900000000, -0.0090494900000000, 0.0094000100000000 ] - [ -0.0018479400000000, 0.0004091600000000, 0.0003679400000000 ] - [ 0.0011192200000000, -0.0062350800000000, -0.0009333700000000 ] - [ -0.0000565900000000, -0.0009904600000000, -0.0004509200000000 ] - [ 0.0011755400000000, 0.0005917500000000, -0.0005961000000000 ] - [ -0.0054974500000000, 0.0030791500000000, 0.0046618700000000 ] - [ -0.0005050900000000, -0.0004171700000000, -0.0011084200000000 ] - [ 0.0012527700000000, -0.0012644600000000, -0.0012360600000000 ] - [ 0.0025303100000000, -0.0009492100000000, 0.0032385000000000 ] - [ 0.0000192200000000, 0.0001157400000000, -0.0006845100000000 ] - [ -0.0000158500000000, -0.0014142300000000, -0.0021282200000000 ] - [ -0.0001636700000000, -0.0007158700000000, -0.0009211400000000 ] - [ -0.0384859100000000, 0.0881342800000000, 0.1016221600000000 ] - [ 0.0012093500000000, 0.0013769000000000, 0.0002490200000000 ] - [ 0.0017097600000000, -0.0040254500000000, -0.0013946600000000 ] - [ -0.0010414000000000, -0.0019082600000000, -0.0009907200000000 ] - [ -0.0384859100000000, 0.0881342800000000, -0.1016221600000000 ] - [ 0.0012093500000000, 0.0013769000000000, -0.0002490200000000 ] - [ 0.0017097600000000, -0.0040254500000000, 0.0013946600000000 ] - [ -0.0010414000000000, -0.0019082600000000, 0.0009907200000000 ] - [ 0.0025303100000000, -0.0009492100000000, -0.0032385000000000 ] - [ 0.0000192200000000, 0.0001157400000000, 0.0006845100000000 ] - [ -0.0000158500000000, -0.0014142300000000, 0.0021282200000000 ] - [ -0.0001636700000000, -0.0007158700000000, 0.0009211400000000 ] - [ 0.0011755400000000, 0.0005917500000000, 0.0005961000000000 ] - [ -0.0054974500000000, 0.0030791500000000, -0.0046618700000000 ] - [ -0.0005050900000000, -0.0004171700000000, 0.0011084200000000 ] - [ 0.0012527700000000, -0.0012644600000000, 0.0012360600000000 ] - [ 0.0101548900000000, -0.0090494900000000, -0.0094000100000000 ] - [ -0.0018479400000000, 0.0004091600000000, -0.0003679400000000 ] - [ 0.0011192200000000, -0.0062350800000000, 0.0009333700000000 ] - [ -0.0000565900000000, -0.0009904600000000, 0.0004509200000000 ] - [ -0.0051183300000000, -0.0048573300000000, -0.0050888700000000 ] - [ 0.0020485600000000, -0.0008930200000000, 0.0005260500000000 ] - [ 0.0023470400000000, 0.0001050200000000, 0.0014651600000000 ] - [ -0.0082053200000000, -0.0013570200000000, -0.0014388800000000 ] - [ -0.0007761700000000, 0.0022710500000000, 0.0021630700000000 ] - [ 0.0004346600000000, 0.0008449900000000, 0.0023787100000000 ] - [ 0.0001876400000000, -0.0011673500000000, -0.0001324200000000 ] - [ -0.0011116100000000, -0.0020635100000000, -0.0010252500000000 ] - [ 0.0008662800000000, 0.0017475100000000, 0.0000000000000000 ] - [ -0.0021647500000000, 0.0040287600000000, 0.0000000000000000 ] - [ 0.0010093500000000, -0.0010508000000000, 0.0000000000000000 ] - [ 0.0019960400000000, -0.0025840800000000, 0.0000000000000000 ] - [ 0.0190892100000000, 0.0728475000000000, 0.0000000000000000 ] - [ 0.0023711000000000, 0.0007261600000000, 0.0000000000000000 ] - [ 0.0019502900000000, -0.0045580100000000, 0.0000000000000000 ] - [ -0.0014675800000000, -0.0041844500000000, 0.0000000000000000 ] - [ -0.0029436600000000, -0.0132794900000000, 0.0000000000000000 ] - [ 0.0009645600000000, 0.0006136200000000, 0.0000000000000000 ] - [ 0.0066396900000000, -0.0032356100000000, 0.0000000000000000 ] - [ -0.0034097000000000, 0.0001924600000000, 0.0000000000000000 ] - [ 0.0030899300000000, 0.0005707800000000, 0.0000000000000000 ] - [ -0.0033100000000000, -0.0004472400000000, 0.0000000000000000 ] - [ -0.0011097600000000, -0.0014454800000000, 0.0000000000000000 ] - [ 0.0001587900000000, -0.0015945200000000, 0.0000000000000000 ] - [ 0.0009706300000000, 0.0047680800000000, 0.0000000000000000 ] - [ -0.0005088500000000, 0.0024339400000000, 0.0000000000000000 ] - [ -0.0005723600000000, -0.0017468100000000, 0.0000000000000000 ] - [ -0.0011500700000000, -0.0022033000000000, 0.0000000000000000 ] - [ -0.1502238900000000, 0.0812074700000000, 0.0000000000000000 ] - [ -0.0001644500000000, 0.0013192900000000, 0.0000000000000000 ] - [ 0.0034180900000000, -0.0056935500000000, 0.0000000000000000 ] - [ -0.0013727800000000, -0.0018839000000000, 0.0000000000000000 ] - [ 0.2320328300000000, -0.3899773400000000, 0.0000000000000000 ] - [ -0.0017860300000000, -0.0026111000000000, 0.0000000000000000 ] - [ -0.0044025000000000, 0.0068841700000000, 0.0000000000000000 ] - [ 0.0021987200000000, 0.0041610600000000, 0.0000000000000000 ] - [ -0.0038814900000000, -0.0040039600000000, 0.0000000000000000 ] - [ 0.0016668800000000, -0.0014808100000000, 0.0000000000000000 ] - [ 0.0005209700000000, 0.0025276600000000, 0.0000000000000000 ] - [ 0.0001133700000000, 0.0022338800000000, 0.0000000000000000 ] - [ -0.0024535400000000, -0.0019006300000000, 0.0000000000000000 ] - [ 0.0054124600000000, -0.0032366500000000, 0.0000000000000000 ] - [ 0.0004543900000000, 0.0012850200000000, 0.0000000000000000 ] - [ -0.0019961000000000, 0.0028045300000000, 0.0000000000000000 ] - [ -0.0371157000000000, 0.0446833600000000, 0.0000000000000000 ] - [ 0.0016243400000000, -0.0012199400000000, 0.0000000000000000 ] - [ -0.0058108800000000, 0.0124358000000000, 0.0000000000000000 ] - [ 0.0011083100000000, 0.0020927600000000, 0.0000000000000000 ] - [ 0.0157119200000000, 0.0336278100000000, 0.0000000000000000 ] - [ -0.0024239500000000, 0.0001198000000000, 0.0000000000000000 ] - [ -0.0074329200000000, 0.0024277100000000, 0.0000000000000000 ] - [ 0.0064053200000000, 0.0030164300000000, 0.0000000000000000 ] - [ -0.0005912600000000, -0.0050649800000000, 0.0000000000000000 ] - [ 0.0016906500000000, -0.0032098400000000, 0.0000000000000000 ] - [ -0.0003399200000000, 0.0022589600000000, 0.0000000000000000 ] - [ -0.0001194000000000, 0.0043390800000000, 0.0000000000000000 ] - [ 0.0018080200000000, -0.0022503600000000, -0.0057525200000000 ] - [ -0.0005634700000000, -0.0004105500000000, -0.0000011200000000 ] - [ -0.0013391800000000, 0.0016847200000000, 0.0007044600000000 ] - [ 0.0010017000000000, 0.0008065600000000, 0.0004328100000000 ] - [ -0.0049657500000000, -0.0035566900000000, -0.0014263900000000 ] - [ -0.0021762700000000, -0.0033877100000000, 0.0030790800000000 ] - [ 0.0000141400000000, 0.0021729700000000, 0.0010867700000000 ] - [ 0.0001787700000000, 0.0019022600000000, 0.0002407800000000 ] - [ 0.0018080200000000, -0.0022503600000000, 0.0057525200000000 ] - [ -0.0005634700000000, -0.0004105500000000, 0.0000011200000000 ] - [ -0.0013391800000000, 0.0016847200000000, -0.0007044600000000 ] - [ 0.0010017000000000, 0.0008065600000000, -0.0004328100000000 ] - [ -0.0049657500000000, -0.0035566900000000, 0.0014263900000000 ] - [ -0.0021762700000000, -0.0033877100000000, -0.0030790800000000 ] - [ 0.0000141400000000, 0.0021729700000000, -0.0010867700000000 ] - [ 0.0001787700000000, 0.0019022600000000, -0.0002407800000000 ] - [ 0.0097575400000000, 0.0167365600000000, 0.0181402300000000 ] - [ -0.0021166100000000, -0.0000649600000000, 0.0001746800000000 ] - [ -0.0050351300000000, 0.0065335800000000, -0.0055538900000000 ] - [ 0.0047163100000000, 0.0008429400000000, -0.0041709300000000 ] - [ 0.0097575400000000, 0.0167365600000000, -0.0181402300000000 ] - [ -0.0021166100000000, -0.0000649600000000, -0.0001746800000000 ] - [ -0.0050351300000000, 0.0065335800000000, 0.0055538900000000 ] - [ 0.0047163100000000, 0.0008429400000000, 0.0041709300000000 ]- atom: 73 displacement: [ 0.0050000000180118, -0.0086602540274453, 0.0000000000000000 ] forces: - [ 0.0001886700000000, -0.0024823900000000, 0.0013801700000000 ] - [ -0.0010269000000000, -0.0010564000000000, 0.0015934900000000 ] - [ -0.0007798500000000, 0.0009536500000000, -0.0009173500000000 ] - [ 0.0005269600000000, 0.0018452100000000, -0.0018127700000000 ] - [ 0.0046061500000000, 0.0052965900000000, -0.0058849400000000 ] - [ -0.0025289200000000, 0.0013015700000000, -0.0002557100000000 ] - [ -0.0028474200000000, 0.0002941200000000, 0.0006952600000000 ] - [ 0.0077179300000000, 0.0017440700000000, -0.0022087000000000 ] - [ -0.0102407200000000, 0.0084467400000000, -0.0101989000000000 ] - [ 0.0017449100000000, -0.0010265500000000, -0.0011556200000000 ] - [ -0.0012069800000000, 0.0056270000000000, 0.0001839500000000 ] - [ -0.0000594400000000, 0.0003708800000000, -0.0003343100000000 ] - [ -0.0010637400000000, 0.0000252000000000, -0.0001925900000000 ] - [ 0.0055791800000000, -0.0024498300000000, -0.0054147000000000 ] - [ 0.0006150700000000, 0.0010384100000000, 0.0003251600000000 ] - [ -0.0011409800000000, 0.0018859900000000, 0.0004495600000000 ] - [ -0.0020191200000000, 0.0005227300000000, -0.0040052300000000 ] - [ 0.0004573000000000, -0.0005223600000000, -0.0000999900000000 ] - [ 0.0004982200000000, 0.0010122400000000, 0.0013442700000000 ] - [ 0.0006482800000000, 0.0003124200000000, 0.0001392800000000 ] - [ 0.0392905000000000, -0.0888390700000000, -0.1061000800000000 ] - [ -0.0006224300000000, -0.0011658300000000, -0.0010328100000000 ] - [ -0.0011172000000000, 0.0042479900000000, 0.0006217700000000 ] - [ 0.0016333700000000, 0.0021254600000000, 0.0002079100000000 ] - [ 0.0392905000000000, -0.0888390700000000, 0.1061000800000000 ] - [ -0.0006224300000000, -0.0011658300000000, 0.0010328100000000 ] - [ -0.0011172000000000, 0.0042479900000000, -0.0006217700000000 ] - [ 0.0016333700000000, 0.0021254600000000, -0.0002079100000000 ] - [ -0.0020191200000000, 0.0005227300000000, 0.0040052300000000 ] - [ 0.0004573000000000, -0.0005223600000000, 0.0000999900000000 ] - [ 0.0004982200000000, 0.0010122400000000, -0.0013442700000000 ] - [ 0.0006482800000000, 0.0003124200000000, -0.0001392800000000 ] - [ -0.0010637400000000, 0.0000252000000000, 0.0001925900000000 ] - [ 0.0055791800000000, -0.0024498300000000, 0.0054147000000000 ] - [ 0.0006150700000000, 0.0010384100000000, -0.0003251600000000 ] - [ -0.0011409800000000, 0.0018859900000000, -0.0004495600000000 ] - [ -0.0102407200000000, 0.0084467400000000, 0.0101989000000000 ] - [ 0.0017449100000000, -0.0010265500000000, 0.0011556200000000 ] - [ -0.0012069800000000, 0.0056270000000000, -0.0001839500000000 ] - [ -0.0000594400000000, 0.0003708800000000, 0.0003343100000000 ] - [ 0.0046061500000000, 0.0052965900000000, 0.0058849400000000 ] - [ -0.0025289200000000, 0.0013015700000000, 0.0002557100000000 ] - [ -0.0028474200000000, 0.0002941200000000, -0.0006952600000000 ] - [ 0.0077179300000000, 0.0017440700000000, 0.0022087000000000 ] - [ 0.0001886700000000, -0.0024823900000000, -0.0013801700000000 ] - [ -0.0010269000000000, -0.0010564000000000, -0.0015934900000000 ] - [ -0.0007798500000000, 0.0009536500000000, 0.0009173500000000 ] - [ 0.0005269600000000, 0.0018452100000000, 0.0018127700000000 ] - [ 0.0004466900000000, -0.0014463300000000, 0.0000000000000000 ] - [ 0.0034607900000000, -0.0037094800000000, 0.0000000000000000 ] - [ 0.0002962500000000, 0.0013600000000000, 0.0000000000000000 ] - [ -0.0006829800000000, 0.0028886600000000, 0.0000000000000000 ] - [ -0.0171551900000000, -0.0734267100000000, 0.0000000000000000 ] - [ -0.0014523800000000, -0.0017036500000000, 0.0000000000000000 ] - [ -0.0010427200000000, 0.0035895400000000, 0.0000000000000000 ] - [ 0.0023899500000000, 0.0032010300000000, 0.0000000000000000 ] - [ 0.0033017900000000, 0.0145340700000000, 0.0000000000000000 ] - [ -0.0005641300000000, 0.0006752100000000, 0.0000000000000000 ] - [ -0.0062977700000000, 0.0045679500000000, 0.0000000000000000 ] - [ 0.0037958500000000, 0.0010882500000000, 0.0000000000000000 ] - [ -0.0034739800000000, -0.0018540600000000, 0.0000000000000000 ] - [ 0.0028996600000000, -0.0008411600000000, 0.0000000000000000 ] - [ 0.0007129500000000, 0.0001613900000000, 0.0000000000000000 ] - [ -0.0005490000000000, 0.0003121400000000, 0.0000000000000000 ] - [ -0.0018855700000000, -0.0037880100000000, 0.0000000000000000 ] - [ -0.0004139000000000, -0.0014526500000000, 0.0000000000000000 ] - [ -0.0003468400000000, 0.0027288400000000, 0.0000000000000000 ] - [ 0.0002327700000000, 0.0031845700000000, 0.0000000000000000 ] - [ 0.1400594100000000, -0.0787391100000000, 0.0000000000000000 ] - [ -0.0011418700000000, -0.0016303300000000, 0.0000000000000000 ] - [ -0.0047264100000000, 0.0054101600000000, 0.0000000000000000 ] - [ 0.0000619900000000, 0.0015791800000000, 0.0000000000000000 ] - [ -0.2244529200000000, 0.3881847700000000, 0.0000000000000000 ] - [ 0.0016178100000000, 0.0025062100000000, 0.0000000000000000 ] - [ 0.0042386500000000, -0.0070056300000000, 0.0000000000000000 ] - [ -0.0023681600000000, -0.0042719100000000, 0.0000000000000000 ] - [ 0.0036975500000000, 0.0040977600000000, 0.0000000000000000 ] - [ -0.0018293500000000, 0.0015756100000000, 0.0000000000000000 ] - [ -0.0006887800000000, -0.0024365500000000, 0.0000000000000000 ] - [ -0.0002914900000000, -0.0021427600000000, 0.0000000000000000 ] - [ 0.0024504400000000, 0.0017061000000000, 0.0000000000000000 ] - [ -0.0053928800000000, 0.0030402100000000, 0.0000000000000000 ] - [ -0.0004447200000000, -0.0014852300000000, 0.0000000000000000 ] - [ 0.0019962700000000, -0.0030019400000000, 0.0000000000000000 ] - [ 0.0366276800000000, -0.0443458500000000, 0.0000000000000000 ] - [ -0.0016469000000000, 0.0014174200000000, 0.0000000000000000 ] - [ 0.0058005700000000, -0.0123446900000000, 0.0000000000000000 ] - [ -0.0011045800000000, -0.0018930400000000, 0.0000000000000000 ] - [ -0.0152562300000000, -0.0336410500000000, 0.0000000000000000 ] - [ 0.0025904800000000, -0.0002206100000000, 0.0000000000000000 ] - [ 0.0076773900000000, -0.0025187900000000, 0.0000000000000000 ] - [ -0.0062403600000000, -0.0030903500000000, 0.0000000000000000 ] - [ 0.0007524600000000, 0.0051700100000000, 0.0000000000000000 ] - [ -0.0015109600000000, 0.0033076700000000, 0.0000000000000000 ] - [ 0.0005134400000000, -0.0021524400000000, 0.0000000000000000 ] - [ 0.0002862400000000, -0.0042276700000000, 0.0000000000000000 ] - [ -0.0017967000000000, 0.0022421800000000, 0.0063602100000000 ] - [ 0.0005629900000000, 0.0004104000000000, 0.0006342900000000 ] - [ 0.0013407800000000, -0.0016838300000000, -0.0000784000000000 ] - [ -0.0009998300000000, -0.0008045900000000, 0.0002003300000000 ] - [ 0.0049765800000000, 0.0035828100000000, 0.0020823800000000 ] - [ 0.0021814500000000, 0.0033849400000000, -0.0024472000000000 ] - [ -0.0000099300000000, -0.0021696900000000, -0.0004477500000000 ] - [ -0.0001841700000000, -0.0019064600000000, 0.0003956700000000 ] - [ -0.0017967000000000, 0.0022421800000000, -0.0063602100000000 ] - [ 0.0005629900000000, 0.0004104000000000, -0.0006342900000000 ] - [ 0.0013407800000000, -0.0016838300000000, 0.0000784000000000 ] - [ -0.0009998300000000, -0.0008045900000000, -0.0002003300000000 ] - [ 0.0049765800000000, 0.0035828100000000, -0.0020823800000000 ] - [ 0.0021814500000000, 0.0033849400000000, 0.0024472000000000 ] - [ -0.0000099300000000, -0.0021696900000000, 0.0004477500000000 ] - [ -0.0001841700000000, -0.0019064600000000, -0.0003956700000000 ] - [ -0.0098343500000000, -0.0167030200000000, -0.0182788500000000 ] - [ 0.0021301500000000, 0.0000694000000000, -0.0001841900000000 ] - [ 0.0050257900000000, -0.0065335400000000, 0.0055345500000000 ] - [ -0.0047191100000000, -0.0008548300000000, 0.0041726600000000 ] - [ -0.0098343500000000, -0.0167030200000000, 0.0182788500000000 ] - [ 0.0021301500000000, 0.0000694000000000, 0.0001841900000000 ] - [ 0.0050257900000000, -0.0065335400000000, -0.0055345500000000 ] - [ -0.0047191100000000, -0.0008548300000000, -0.0041726600000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0014806000000000, -0.0009976200000000, -0.0023586600000000 ] - [ -0.0003034800000000, -0.0001051800000000, -0.0006687900000000 ] - [ -0.0004540700000000, 0.0000335900000000, -0.0007036400000000 ] - [ 0.0000983500000000, 0.0020648400000000, -0.0036516700000000 ] - [ -0.0000196900000000, -0.0010696900000000, 0.0013907000000000 ] - [ -0.0001551100000000, 0.0001013700000000, -0.0002503800000000 ] - [ 0.0002963800000000, -0.0005026600000000, 0.0004452200000000 ] - [ -0.0101830300000000, -0.0065575300000000, 0.0066683400000000 ] - [ 0.0007287200000000, -0.0014803100000000, 0.0019211300000000 ] - [ 0.0003928200000000, 0.0004189800000000, 0.0004840800000000 ] - [ 0.0033558600000000, -0.0105512300000000, 0.0059181700000000 ] - [ 0.0001606900000000, -0.0003390700000000, -0.0000826200000000 ] - [ -0.0002024900000000, 0.0004659900000000, -0.0011843200000000 ] - [ 0.0061014700000000, -0.0000949700000000, -0.0129695800000000 ] - [ 0.0002020700000000, 0.0001471600000000, -0.0006811100000000 ] - [ 0.0001854500000000, 0.0004283500000000, -0.0007485300000000 ] - [ -0.0037388000000000, 0.0010692200000000, -0.0107887800000000 ] - [ 0.0002539700000000, -0.0002610000000000, -0.0008309700000000 ] - [ 0.0008388900000000, -0.0009230600000000, -0.0009110900000000 ] - [ -0.0000052400000000, -0.0004232300000000, -0.0008151800000000 ] - [ -0.0384615900000000, 0.0939177800000000, 0.2023536200000000 ] - [ 0.0001813500000000, 0.0001839800000000, -0.0000425000000000 ] - [ 0.0001856100000000, 0.0001191300000000, -0.0001135300000000 ] - [ 0.0002220500000000, 0.0003139000000000, 0.0000210900000000 ] - [ 0.0420047800000000, -0.1009742700000000, 0.2139279300000000 ] - [ 0.0004107800000000, 0.0000319200000000, 0.0007392900000000 ] - [ 0.0004052700000000, 0.0000967300000000, 0.0006694100000000 ] - [ 0.0003697600000000, -0.0000959700000000, 0.0008017600000000 ] - [ 0.0042562100000000, -0.0014707900000000, -0.0100608200000000 ] - [ 0.0002329100000000, -0.0001425200000000, -0.0000542200000000 ] - [ -0.0003454600000000, 0.0005114700000000, -0.0001360400000000 ] - [ 0.0004867100000000, 0.0000160800000000, -0.0000363800000000 ] - [ 0.0003114000000000, 0.0001571200000000, -0.0004029300000000 ] - [ -0.0059888600000000, 0.0007580400000000, -0.0121780900000000 ] - [ -0.0000940600000000, 0.0004717200000000, 0.0000966900000000 ] - [ -0.0000747400000000, 0.0001905500000000, 0.0000313100000000 ] - [ -0.0008509000000000, 0.0008692300000000, 0.0027354600000000 ] - [ -0.0004992700000000, -0.0010404600000000, 0.0012729600000000 ] - [ -0.0034548200000000, 0.0098881800000000, 0.0066847600000000 ] - [ -0.0002700600000000, -0.0002805800000000, 0.0007001100000000 ] - [ -0.0004595100000000, 0.0014936300000000, 0.0022047600000000 ] - [ -0.0003296400000000, 0.0003023400000000, 0.0005303000000000 ] - [ -0.0007784500000000, 0.0009107400000000, 0.0012281600000000 ] - [ 0.0096916300000000, 0.0069839900000000, 0.0074563900000000 ] - [ 0.0008766600000000, 0.0007697400000000, -0.0015790500000000 ] - [ -0.0002854900000000, -0.0001155700000000, 0.0001064000000000 ] - [ -0.0001359000000000, -0.0002494900000000, 0.0000752200000000 ] - [ -0.0006909000000000, -0.0022720800000000, -0.0028708100000000 ] - [ 0.0006506600000000, 0.0001562300000000, -0.0009653800000000 ] - [ 0.0006617000000000, 0.0001535500000000, -0.0026322900000000 ] - [ 0.0006552400000000, 0.0001530000000000, -0.0002341400000000 ] - [ 0.0006546000000000, 0.0001535800000000, -0.0011602800000000 ] - [ 0.0001162200000000, -0.0010477800000000, 0.0290850800000000 ] - [ 0.0004591900000000, -0.0004909000000000, 0.0002478900000000 ] - [ 0.0004625400000000, -0.0004898000000000, 0.0002575800000000 ] - [ 0.0004597800000000, -0.0004882300000000, 0.0025298100000000 ] - [ 0.0001877700000000, 0.0006722600000000, 0.0011694200000000 ] - [ 0.0001963100000000, 0.0006440500000000, 0.0003398300000000 ] - [ 0.0002032300000000, 0.0006464100000000, 0.0041434000000000 ] - [ 0.0001957300000000, 0.0006448900000000, 0.0029560300000000 ] - [ -0.0001908300000000, -0.0006389900000000, -0.0023256200000000 ] - [ -0.0001897100000000, -0.0006403200000000, -0.0023237800000000 ] - [ -0.0001970500000000, -0.0006492600000000, -0.0006859600000000 ] - [ -0.0001974700000000, -0.0006440400000000, -0.0002631500000000 ] - [ -0.0004667700000000, 0.0004984900000000, -0.0039377400000000 ] - [ -0.0004585500000000, 0.0004894500000000, -0.0002520900000000 ] - [ -0.0004589800000000, 0.0004874000000000, -0.0003459000000000 ] - [ -0.0004598000000000, 0.0004896400000000, -0.0010111000000000 ] - [ -0.0000461500000000, -0.0004919600000000, 0.0313563900000000 ] - [ -0.0006546400000000, -0.0001551400000000, 0.0007025300000000 ] - [ -0.0006485000000000, -0.0001571000000000, 0.0024837600000000 ] - [ -0.0006547100000000, -0.0001528000000000, 0.0002064700000000 ] - [ -0.0033692300000000, 0.0081865500000000, -0.5231919400000000 ] - [ -0.0000840700000000, -0.0000522700000000, -0.0008174900000000 ] - [ -0.0000868500000000, -0.0000536600000000, -0.0002529900000000 ] - [ -0.0000846500000000, -0.0000555800000000, -0.0007348000000000 ] - [ -0.0000855500000000, 0.0000219300000000, 0.0135518200000000 ] - [ -0.0000927200000000, 0.0000451400000000, 0.0008224900000000 ] - [ -0.0000895200000000, 0.0000513700000000, 0.0015938300000000 ] - [ -0.0000860800000000, 0.0000467100000000, 0.0007837700000000 ] - [ 0.0000034600000000, -0.0001026500000000, 0.0015940400000000 ] - [ -0.0000138300000000, -0.0000963900000000, 0.0135520400000000 ] - [ 0.0000074300000000, -0.0000945100000000, 0.0008223800000000 ] - [ 0.0000034800000000, -0.0000970200000000, 0.0007843000000000 ] - [ 0.0000260100000000, 0.0001072600000000, -0.0020100800000000 ] - [ -0.0000070500000000, 0.0000983500000000, -0.0018578500000000 ] - [ -0.0000145000000000, 0.0001064000000000, -0.0170121700000000 ] - [ -0.0000038800000000, 0.0000967500000000, -0.0003849700000000 ] - [ 0.0000643600000000, -0.0000712000000000, -0.0020101000000000 ] - [ 0.0000877700000000, -0.0000462500000000, -0.0003858300000000 ] - [ 0.0000837000000000, -0.0000484500000000, -0.0018583200000000 ] - [ 0.0000914700000000, -0.0000429600000000, -0.0170115200000000 ] - [ 0.0000926700000000, 0.0000540400000000, 0.0044044500000000 ] - [ 0.0000763000000000, 0.0000590900000000, 0.0006134100000000 ] - [ 0.0000835200000000, 0.0000558000000000, 0.0006040200000000 ] - [ 0.0000868300000000, 0.0000539100000000, 0.0057364100000000 ] - [ 0.0017684400000000, -0.0067823700000000, 0.0067703700000000 ] - [ -0.0001453800000000, -0.0000779100000000, 0.0003986200000000 ] - [ -0.0008341800000000, 0.0007750900000000, 0.0006687700000000 ] - [ 0.0005910500000000, 0.0004618500000000, 0.0006300900000000 ] - [ 0.0071942300000000, 0.0006100700000000, 0.0012362300000000 ] - [ -0.0020619300000000, 0.0005975700000000, 0.0001685900000000 ] - [ 0.0000016600000000, 0.0001378300000000, 0.0002340600000000 ] - [ -0.0001470200000000, -0.0007797800000000, 0.0002392900000000 ] - [ -0.0017872500000000, 0.0068587200000000, 0.0062076500000000 ] - [ 0.0001463700000000, 0.0000792400000000, -0.0002332600000000 ] - [ 0.0008322200000000, -0.0007733300000000, 0.0000373600000000 ] - [ -0.0005904300000000, -0.0004631900000000, -0.0000012300000000 ] - [ -0.0071639600000000, -0.0006171500000000, 0.0006138700000000 ] - [ 0.0020546200000000, -0.0005968600000000, -0.0004538400000000 ] - [ -0.0000028300000000, -0.0001394100000000, -0.0003930000000000 ] - [ 0.0001474000000000, 0.0007805400000000, -0.0003897800000000 ] - [ 0.0108917700000000, 0.0303515800000000, 0.0270226500000000 ] - [ -0.0005054400000000, 0.0002726300000000, 0.0001043400000000 ] - [ 0.0004647100000000, -0.0002033300000000, -0.0002349000000000 ] - [ -0.0004416800000000, -0.0013603700000000, -0.0003064000000000 ] - [ -0.0108464500000000, -0.0305653200000000, 0.0271351600000000 ] - [ 0.0005036800000000, -0.0002754300000000, 0.0000998200000000 ] - [ -0.0004685300000000, 0.0002067800000000, -0.0002471900000000 ] - [ 0.0004424300000000, 0.0013690400000000, -0.0003264800000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000144998, 0.0000000000000000 ] forces: - [ -0.0006577200000000, -0.0008847600000000, 0.0021657500000000 ] - [ -0.0011008900000000, 0.0004779500000000, -0.0013484100000000 ] - [ -0.0002328200000000, 0.0001814600000000, -0.0005082900000000 ] - [ -0.0002095800000000, -0.0003607700000000, -0.0003968800000000 ] - [ 0.0005099200000000, -0.0012211000000000, -0.0028672000000000 ] - [ -0.0016329200000000, 0.0003877000000000, 0.0003159000000000 ] - [ -0.0005212100000000, 0.0005845600000000, -0.0005339500000000 ] - [ 0.0000867900000000, -0.0003576200000000, 0.0000602600000000 ] - [ -0.0008770600000000, 0.0008198300000000, 0.0024926500000000 ] - [ -0.0017663800000000, -0.0002682800000000, -0.0018575800000000 ] - [ -0.0000548100000000, 0.0000932000000000, -0.0005469900000000 ] - [ -0.0000289000000000, -0.0005090900000000, -0.0002928400000000 ] - [ -0.0007964000000000, 0.0007762800000000, 0.0001614900000000 ] - [ 0.0014270700000000, -0.0005653000000000, -0.0018731800000000 ] - [ 0.0003808200000000, -0.0002379500000000, -0.0002278300000000 ] - [ -0.0004193500000000, 0.0006970300000000, -0.0003814600000000 ] - [ 0.0009796700000000, 0.0007930000000000, 0.0004017700000000 ] - [ -0.0003120000000000, -0.0006197200000000, -0.0008314600000000 ] - [ 0.0008268600000000, 0.0004720500000000, -0.0014662300000000 ] - [ -0.0005117300000000, -0.0006239100000000, -0.0003997200000000 ] - [ 0.0024839400000000, 0.0012567300000000, -0.0007798900000000 ] - [ -0.0003330400000000, -0.0000719700000000, -0.0003536500000000 ] - [ 0.0001271900000000, 0.0016088000000000, 0.0006165000000000 ] - [ -0.0002098100000000, -0.0008082500000000, -0.0009497100000000 ] - [ 0.0011681800000000, 0.0004301300000000, -0.0001272800000000 ] - [ -0.0001183600000000, -0.0000179700000000, 0.0004589700000000 ] - [ 0.0002953900000000, 0.0006143100000000, 0.0004051700000000 ] - [ 0.0001184700000000, -0.0002919000000000, 0.0003947100000000 ] - [ 0.0012022000000000, 0.0010467500000000, -0.0000091900000000 ] - [ -0.0003715600000000, -0.0006654800000000, 0.0007008300000000 ] - [ 0.0034115000000000, -0.0008035800000000, -0.0000251600000000 ] - [ -0.0014525400000000, -0.0011203000000000, 0.0010930900000000 ] - [ -0.0008658400000000, 0.0007766200000000, -0.0000130600000000 ] - [ 0.0031260900000000, 0.0001200200000000, 0.0014623700000000 ] - [ 0.0004367800000000, -0.0014608600000000, 0.0013248100000000 ] - [ -0.0010069600000000, 0.0011423700000000, -0.0001733100000000 ] - [ 0.0001843800000000, -0.0001392700000000, 0.0015237300000000 ] - [ -0.0006774900000000, -0.0003301900000000, 0.0004395600000000 ] - [ -0.0000672200000000, -0.0000748200000000, 0.0004998200000000 ] - [ -0.0000131100000000, -0.0004880000000000, 0.0002782000000000 ] - [ 0.0004549500000000, -0.0000926300000000, -0.0002141800000000 ] - [ -0.0008824300000000, 0.0002670200000000, 0.0002853600000000 ] - [ -0.0003770700000000, 0.0004489100000000, 0.0004417600000000 ] - [ -0.0000927600000000, -0.0000925300000000, 0.0003317800000000 ] - [ 0.0034892600000000, -0.0003625000000000, -0.0003449800000000 ] - [ -0.0022320900000000, 0.0001358700000000, -0.0001353800000000 ] - [ -0.0002568100000000, 0.0001661800000000, 0.0004905700000000 ] - [ -0.0001561800000000, -0.0006941000000000, 0.0002588200000000 ] - [ -0.0016494300000000, 0.0017900400000000, 0.0007610800000000 ] - [ -0.0010522800000000, -0.0017037500000000, -0.0021319200000000 ] - [ 0.0015154900000000, -0.0004555100000000, 0.0001605000000000 ] - [ 0.0001693800000000, 0.0005345000000000, -0.0001099600000000 ] - [ 0.0020536600000000, 0.0003032100000000, -0.0020280300000000 ] - [ -0.0004351300000000, -0.0008562000000000, 0.0001931300000000 ] - [ 0.0006414800000000, 0.0003956400000000, 0.0001161600000000 ] - [ 0.0002592900000000, -0.0013210700000000, -0.0000438400000000 ] - [ 0.0040568000000000, 0.0013265300000000, 0.0005382300000000 ] - [ -0.0014686500000000, 0.0003372600000000, -0.0000704000000000 ] - [ 0.0001676200000000, 0.0010982400000000, -0.0000725600000000 ] - [ 0.0000339500000000, 0.0001925500000000, 0.0000652100000000 ] - [ -0.0009027400000000, 0.0003395900000000, 0.0000481900000000 ] - [ -0.0009814100000000, -0.0019081700000000, -0.0002090200000000 ] - [ 0.0032671800000000, -0.0008488300000000, 0.0001149600000000 ] - [ -0.0016375200000000, -0.0008060400000000, 0.0000256100000000 ] - [ -0.0009998400000000, 0.0039251900000000, 0.0020143900000000 ] - [ -0.0017698300000000, -0.0006770500000000, -0.0002066900000000 ] - [ 0.0005080600000000, 0.0019959600000000, -0.0005520800000000 ] - [ -0.0009594300000000, -0.0002267800000000, 0.0000845300000000 ] - [ 0.0019637400000000, -0.0013905000000000, 0.0014992400000000 ] - [ -0.0018080200000000, 0.0003555800000000, -0.0001823400000000 ] - [ -0.0011353800000000, 0.0005421300000000, 0.0001135900000000 ] - [ -0.0004119200000000, -0.0008631700000000, -0.0001211800000000 ] - [ -0.0049033600000000, -0.0007488000000000, 0.0017575500000000 ] - [ 0.0013043300000000, 0.0000967600000000, -0.0001455700000000 ] - [ 0.0002064000000000, -0.0014323100000000, -0.0008323200000000 ] - [ 0.0000717900000000, 0.0011937900000000, 0.0005925000000000 ] - [ -0.0002133000000000, -0.0045338700000000, -0.0005113400000000 ] - [ 0.0011482300000000, 0.0015103600000000, 0.0001208000000000 ] - [ -0.0039982600000000, -0.0041313200000000, 0.0041247000000000 ] - [ 0.0015878500000000, 0.0010918000000000, -0.0007509400000000 ] - [ 0.0018777400000000, -0.0015902100000000, -0.0001197900000000 ] - [ -0.0005839000000000, 0.0054354300000000, 0.0030654600000000 ] - [ -0.0018506700000000, 0.0014325600000000, -0.0015499000000000 ] - [ 0.0015617300000000, -0.0004660100000000, 0.0006012400000000 ] - [ -0.0028343600000000, -0.0005681400000000, -0.0067851400000000 ] - [ 0.0021275000000000, 0.0000549200000000, 0.0010907700000000 ] - [ 0.0001922700000000, -0.0006946600000000, 0.0001035300000000 ] - [ -0.0000760400000000, 0.0008429500000000, 0.0000056300000000 ] - [ -0.0037852300000000, 0.0009710800000000, 0.0050185700000000 ] - [ 0.0020310900000000, 0.0002141500000000, -0.0006948400000000 ] - [ 0.0002284500000000, -0.0008666300000000, 0.0001414500000000 ] - [ 0.0001428500000000, 0.0008344300000000, -0.0002544700000000 ] - [ 0.0062748500000000, -0.0021375500000000, -0.0072116700000000 ] - [ 0.0043820100000000, 0.0000188300000000, 0.0020467200000000 ] - [ -0.0009212400000000, -0.0005153400000000, -0.0000027300000000 ] - [ 0.0004777400000000, 0.0004930600000000, 0.0001490000000000 ] - [ -0.0205468900000000, -0.0001090500000000, 0.0003847100000000 ] - [ 0.0011058200000000, -0.0000072300000000, 0.0003110800000000 ] - [ 0.0000910700000000, -0.0005782500000000, 0.0003646000000000 ] - [ 0.0001048000000000, 0.0005866600000000, 0.0002742500000000 ] - [ 0.0001941900000000, -0.0003931700000000, 0.0001253600000000 ] - [ 0.0002020800000000, 0.0003885200000000, 0.0004849300000000 ] - [ -0.0004789600000000, 0.0000022900000000, 0.0003388200000000 ] - [ 0.0003232900000000, 0.0000002800000000, 0.0003166100000000 ] - [ -0.0016967800000000, 0.0000000000000000, -0.0003115000000000 ] - [ 0.0007304800000000, 0.0000080100000000, -0.0003227300000000 ] - [ 0.0000584000000000, -0.0003954000000000, -0.0003521400000000 ] - [ 0.0000456500000000, 0.0003882400000000, -0.0002751400000000 ] - [ 0.0017765500000000, -0.0017303100000000, 0.0005428600000000 ] - [ 0.0017924900000000, 0.0016996300000000, -0.0010794300000000 ] - [ -0.0011858700000000, 0.0000104000000000, -0.0004065100000000 ] - [ 0.0004785200000000, 0.0000006300000000, -0.0003166100000000 ] - [ -0.0033266600000000, 0.0003644200000000, -0.0012400000000000 ] - [ 0.0009911400000000, -0.0001113800000000, 0.0000000600000000 ] - [ 0.0060431300000000, -0.0050399200000000, -0.0009763600000000 ] - [ 0.0060712400000000, 0.0057901000000000, 0.0022293300000000 ] - [ -0.0014930200000000, 0.0002526700000000, 0.0002781500000000 ] - [ 0.0007625100000000, -0.0001574500000000, -0.0000001200000000 ] - [ 0.0007510700000000, -0.0011703300000000, 0.0005013600000000 ] - [ 0.0008578000000000, 0.0014821100000000, -0.0007836900000000 ]- atom: 97 displacement: [ -0.0100000000000000, -0.0000000000144998, 0.0000000000000000 ] forces: - [ 0.0000677500000000, 0.0006709000000000, -0.0029349000000000 ] - [ 0.0005105400000000, -0.0006907000000000, 0.0005688500000000 ] - [ -0.0003566200000000, -0.0003895500000000, -0.0002768800000000 ] - [ -0.0003809700000000, 0.0001480300000000, -0.0003884200000000 ] - [ -0.0009509100000000, 0.0016408500000000, 0.0020869400000000 ] - [ 0.0011555100000000, 0.0000172800000000, -0.0011026400000000 ] - [ 0.0000438600000000, -0.0001757100000000, -0.0002513700000000 ] - [ -0.0005713900000000, 0.0007608000000000, -0.0008402200000000 ] - [ 0.0006970500000000, -0.0014231900000000, -0.0032539500000000 ] - [ 0.0016450500000000, -0.0003507300000000, 0.0010623600000000 ] - [ -0.0000569500000000, -0.0007135700000000, -0.0002370200000000 ] - [ -0.0000855700000000, -0.0001073200000000, -0.0004955200000000 ] - [ 0.0009094100000000, -0.0001573900000000, -0.0009458200000000 ] - [ -0.0013179700000000, 0.0011818100000000, 0.0010826900000000 ] - [ -0.0002619100000000, 0.0008543400000000, -0.0005588800000000 ] - [ 0.0005327600000000, -0.0000816500000000, -0.0004040100000000 ] - [ -0.0004983400000000, -0.0011956700000000, -0.0011821400000000 ] - [ 0.0007889900000000, 0.0002140300000000, 0.0000466000000000 ] - [ -0.0003531600000000, -0.0008804000000000, 0.0006811200000000 ] - [ 0.0009894400000000, 0.0002156400000000, -0.0003835600000000 ] - [ -0.0018834000000000, -0.0010656900000000, 0.0000149700000000 ] - [ 0.0009236000000000, 0.0002840800000000, -0.0004308200000000 ] - [ 0.0004601900000000, -0.0014006400000000, -0.0014007100000000 ] - [ 0.0008017100000000, 0.0010170900000000, 0.0001613000000000 ] - [ -0.0005761800000000, -0.0002213800000000, 0.0009199300000000 ] - [ 0.0007090400000000, 0.0002299000000000, 0.0003259000000000 ] - [ 0.0002928600000000, -0.0004031200000000, 0.0003791000000000 ] - [ 0.0004715000000000, 0.0005015400000000, 0.0003893200000000 ] - [ -0.0007149400000000, -0.0014515500000000, 0.0007887600000000 ] - [ 0.0008482800000000, 0.0002618200000000, 0.0000825500000000 ] - [ -0.0030392100000000, 0.0005322500000000, 0.0007685900000000 ] - [ 0.0019285100000000, 0.0007101600000000, -0.0003048800000000 ] - [ 0.0009781800000000, -0.0001567100000000, 0.0008003500000000 ] - [ -0.0030309100000000, 0.0004473900000000, -0.0007000200000000 ] - [ -0.0003186600000000, 0.0020670600000000, -0.0005352200000000 ] - [ 0.0011176500000000, -0.0005280600000000, 0.0009593000000000 ] - [ -0.0003035200000000, -0.0004754300000000, -0.0007395600000000 ] - [ 0.0005641800000000, -0.0002879700000000, 0.0003449200000000 ] - [ -0.0000467500000000, -0.0005442200000000, 0.0002882900000000 ] - [ -0.0001008100000000, -0.0001265200000000, 0.0005060200000000 ] - [ -0.0009299400000000, 0.0005001200000000, 0.0009996500000000 ] - [ 0.0004027800000000, 0.0001386700000000, 0.0004990300000000 ] - [ -0.0001014600000000, -0.0000407600000000, 0.0003442200000000 ] - [ -0.0003865000000000, 0.0004960000000000, 0.0004507300000000 ] - [ -0.0036892900000000, 0.0002159800000000, 0.0010226600000000 ] - [ 0.0016541300000000, -0.0003525700000000, 0.0009244300000000 ] - [ -0.0003328900000000, -0.0003740400000000, 0.0002942900000000 ] - [ -0.0004317300000000, 0.0004767800000000, 0.0005219500000000 ] - [ 0.0029559900000000, -0.0014771600000000, -0.0007574000000000 ] - [ 0.0023337400000000, 0.0020209400000000, 0.0021273000000000 ] - [ -0.0001995600000000, 0.0007699700000000, -0.0001590700000000 ] - [ 0.0011457100000000, -0.0002242700000000, 0.0001097400000000 ] - [ -0.0011135200000000, -0.0012794200000000, 0.0020308200000000 ] - [ 0.0013587200000000, -0.0001254700000000, -0.0001941800000000 ] - [ 0.0002846600000000, -0.0013765600000000, -0.0001167700000000 ] - [ 0.0006644700000000, 0.0003376800000000, 0.0000443500000000 ] - [ -0.0036692100000000, -0.0000323800000000, -0.0005301100000000 ] - [ 0.0018580400000000, 0.0009548200000000, 0.0000687800000000 ] - [ 0.0002266600000000, 0.0001974000000000, 0.0000723500000000 ] - [ 0.0003555400000000, 0.0011001300000000, -0.0000645700000000 ] - [ 0.0005125300000000, -0.0016283700000000, -0.0000480900000000 ] - [ 0.0005780100000000, 0.0006205900000000, 0.0002059100000000 ] - [ -0.0036507900000000, -0.0004319100000000, -0.0001192200000000 ] - [ 0.0012440900000000, -0.0004868400000000, -0.0000249700000000 ] - [ 0.0000968500000000, -0.0029273300000000, -0.0020108700000000 ] - [ 0.0008442100000000, 0.0016630900000000, 0.0002091800000000 ] - [ -0.0014305600000000, -0.0010105100000000, 0.0005514500000000 ] - [ 0.0000347200000000, 0.0012037700000000, -0.0000844700000000 ] - [ -0.0032905100000000, 0.0010855200000000, -0.0014914700000000 ] - [ 0.0004939700000000, -0.0006654600000000, 0.0001803300000000 ] - [ -0.0001723000000000, -0.0008507800000000, -0.0001138000000000 ] - [ -0.0008997700000000, 0.0005529700000000, 0.0001212800000000 ] - [ 0.0047229000000000, 0.0006444800000000, -0.0017984100000000 ] - [ -0.0014720700000000, -0.0002056800000000, 0.0001467700000000 ] - [ -0.0003769100000000, 0.0013241000000000, 0.0008338600000000 ] - [ -0.0002414500000000, -0.0012994300000000, -0.0005889500000000 ] - [ 0.0000313700000000, 0.0046126900000000, 0.0005126100000000 ] - [ -0.0013183500000000, -0.0014231600000000, -0.0001218600000000 ] - [ 0.0038395200000000, 0.0042219700000000, -0.0041172100000000 ] - [ -0.0017610500000000, -0.0009942700000000, 0.0007467400000000 ] - [ -0.0018697500000000, 0.0013868600000000, 0.0001178500000000 ] - [ 0.0006294100000000, -0.0056592500000000, -0.0030513500000000 ] - [ 0.0018375500000000, -0.0016316900000000, 0.0015427600000000 ] - [ -0.0015541100000000, 0.0002725800000000, -0.0006024100000000 ] - [ 0.0028573300000000, 0.0007607400000000, 0.0068066200000000 ] - [ -0.0021315600000000, 0.0001420900000000, -0.0010833000000000 ] - [ -0.0002031500000000, 0.0008927700000000, -0.0001065900000000 ] - [ 0.0000702300000000, -0.0006467500000000, -0.0000039000000000 ] - [ 0.0039320600000000, -0.0010727800000000, -0.0050168100000000 ] - [ -0.0018544600000000, -0.0003072300000000, 0.0006971800000000 ] - [ -0.0000558800000000, 0.0007709600000000, -0.0001414600000000 ] - [ 0.0000360700000000, -0.0009242900000000, 0.0002532600000000 ] - [ -0.0060435300000000, 0.0022321800000000, 0.0071472500000000 ] - [ -0.0042274100000000, 0.0000812700000000, -0.0020702200000000 ] - [ 0.0010895400000000, 0.0006190300000000, 0.0000020500000000 ] - [ -0.0003092900000000, -0.0003792900000000, -0.0001450200000000 ] - [ 0.0202255200000000, -0.0001089900000000, 0.0003835500000000 ] - [ -0.0011058900000000, 0.0000076300000000, 0.0003229800000000 ] - [ -0.0000908400000000, 0.0005788100000000, 0.0002691800000000 ] - [ -0.0001029600000000, -0.0005853400000000, 0.0003601300000000 ] - [ -0.0001969800000000, 0.0003918000000000, 0.0005075700000000 ] - [ -0.0002006200000000, -0.0003898200000000, 0.0001485500000000 ] - [ 0.0004780500000000, -0.0000044300000000, 0.0002954700000000 ] - [ -0.0003242400000000, 0.0000003100000000, 0.0003174500000000 ] - [ 0.0016967500000000, -0.0000001400000000, -0.0003123000000000 ] - [ -0.0007298900000000, -0.0000072600000000, -0.0003118100000000 ] - [ -0.0000579400000000, 0.0003957600000000, -0.0002819200000000 ] - [ -0.0000444400000000, -0.0003876800000000, -0.0003585600000000 ] - [ -0.0017665900000000, 0.0017133100000000, -0.0011687300000000 ] - [ -0.0018013500000000, -0.0017145700000000, 0.0004522400000000 ] - [ 0.0011844800000000, -0.0000188600000000, -0.0002290800000000 ] - [ -0.0004793300000000, 0.0000007300000000, -0.0003173800000000 ] - [ 0.0033215000000000, -0.0003251800000000, 0.0012372200000000 ] - [ -0.0009905100000000, 0.0001060800000000, -0.0000000100000000 ] - [ -0.0060703600000000, 0.0050869400000000, 0.0009859800000000 ] - [ -0.0060286000000000, -0.0057394500000000, -0.0022102500000000 ] - [ 0.0014900700000000, -0.0002461500000000, -0.0002797800000000 ] - [ -0.0007619600000000, 0.0001529100000000, -0.0000002400000000 ] - [ -0.0007454100000000, 0.0011728000000000, -0.0005035400000000 ] - [ -0.0008601200000000, -0.0014754400000000, 0.0007790400000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0007079200000000, 0.0007029100000000, -0.0017689500000000 ] - [ -0.0007850900000000, 0.0003334100000000, -0.0010552800000000 ] - [ -0.0003035600000000, 0.0000682700000000, -0.0006474900000000 ] - [ -0.0003046300000000, -0.0003423700000000, -0.0004929300000000 ] - [ -0.0024371400000000, -0.0013715300000000, 0.0009401700000000 ] - [ 0.0002637100000000, 0.0000496800000000, -0.0003176400000000 ] - [ -0.0003856500000000, 0.0002103100000000, -0.0002346000000000 ] - [ 0.0000868700000000, 0.0006536200000000, -0.0001120700000000 ] - [ 0.0024063500000000, -0.0014248600000000, 0.0009401700000000 ] - [ -0.0006094900000000, -0.0002515800000000, -0.0001120700000000 ] - [ -0.0001748800000000, 0.0002035400000000, -0.0003176400000000 ] - [ 0.0000106900000000, -0.0004391400000000, -0.0002346000000000 ] - [ 0.0002109000000000, 0.0002287500000000, -0.0006474900000000 ] - [ 0.0002547800000000, -0.0009645300000000, -0.0017689500000000 ] - [ 0.0006812900000000, 0.0005132000000000, -0.0010552800000000 ] - [ -0.0001441800000000, 0.0004350100000000, -0.0004929300000000 ] - [ 0.0001038000000000, -0.0008466100000000, -0.0010552800000000 ] - [ 0.0000926500000000, -0.0002970200000000, -0.0006474900000000 ] - [ -0.0009627000000000, 0.0002616200000000, -0.0017689500000000 ] - [ 0.0004488200000000, -0.0000926400000000, -0.0004929300000000 ] - [ 0.0000307900000000, 0.0027963900000000, 0.0009401700000000 ] - [ 0.0003749600000000, 0.0002288300000000, -0.0002346000000000 ] - [ 0.0005226200000000, -0.0004020400000000, -0.0001120700000000 ] - [ -0.0000888300000000, -0.0002532200000000, -0.0003176400000000 ] - [ 0.0001134700000000, 0.0014765800000000, -0.0017818300000000 ] - [ 0.0003115200000000, 0.0002395400000000, 0.0001576300000000 ] - [ 0.0004009700000000, -0.0000365000000000, -0.0000986400000000 ] - [ 0.0001632600000000, 0.0000310200000000, 0.0001011600000000 ] - [ 0.0000900700000000, -0.0008273400000000, 0.0014467200000000 ] - [ 0.0001067000000000, -0.0002937700000000, 0.0007211300000000 ] - [ -0.0001754500000000, -0.0010613300000000, 0.0032315900000000 ] - [ 0.0004476900000000, -0.0000827700000000, 0.0005821700000000 ] - [ 0.0002010600000000, 0.0002392900000000, 0.0007211300000000 ] - [ 0.0010068700000000, 0.0003787200000000, 0.0032315900000000 ] - [ 0.0006714600000000, 0.0004916700000000, 0.0014467200000000 ] - [ -0.0001521600000000, 0.0004290900000000, 0.0005821700000000 ] - [ 0.0012220200000000, -0.0008365600000000, -0.0017818300000000 ] - [ -0.0002320900000000, -0.0003290000000000, -0.0000986400000000 ] - [ -0.0000547600000000, -0.0001568900000000, 0.0001011600000000 ] - [ 0.0000516900000000, -0.0003895500000000, 0.0001576300000000 ] - [ -0.0013354900000000, -0.0006400300000000, -0.0017818300000000 ] - [ -0.0001084900000000, 0.0001258700000000, 0.0001011600000000 ] - [ -0.0003632100000000, 0.0001500100000000, 0.0001576300000000 ] - [ -0.0001688700000000, 0.0003655000000000, -0.0000986400000000 ] - [ -0.0008314200000000, 0.0006826100000000, 0.0032315900000000 ] - [ -0.0007615300000000, 0.0003356700000000, 0.0014467200000000 ] - [ -0.0003077600000000, 0.0000544800000000, 0.0007211300000000 ] - [ -0.0002955200000000, -0.0003463200000000, 0.0005821700000000 ] - [ 0.0016416400000000, 0.0000050800000000, 0.0000308900000000 ] - [ -0.0018600900000000, -0.0006130900000000, -0.0002857100000000 ] - [ 0.0008481600000000, 0.0009829300000000, 0.0000642200000000 ] - [ 0.0006464700000000, 0.0001559200000000, 0.0000247600000000 ] - [ -0.0008708900000000, -0.0000032800000000, -0.0027523000000000 ] - [ 0.0006883800000000, -0.0003290000000000, -0.0000872100000000 ] - [ 0.0003907200000000, -0.0006626300000000, -0.0000742300000000 ] - [ 0.0004481100000000, -0.0004793500000000, -0.0000945100000000 ] - [ 0.0004382900000000, -0.0007525700000000, -0.0027523000000000 ] - [ 0.0001910700000000, 0.0006277400000000, -0.0000945100000000 ] - [ -0.0000592700000000, 0.0007606500000000, -0.0000872100000000 ] - [ 0.0003785000000000, 0.0006696900000000, -0.0000742300000000 ] - [ 0.0004271600000000, -0.0012259900000000, 0.0000642200000000 ] - [ -0.0008164300000000, -0.0014242400000000, 0.0000308900000000 ] - [ 0.0003991000000000, 0.0019174300000000, -0.0002857100000000 ] - [ -0.0001882000000000, -0.0006378200000000, 0.0000247600000000 ] - [ 0.0014609900000000, -0.0013043400000000, -0.0002857100000000 ] - [ -0.0012753200000000, 0.0002430600000000, 0.0000642200000000 ] - [ -0.0008252200000000, 0.0014191700000000, 0.0000308900000000 ] - [ -0.0004582700000000, 0.0004819000000000, 0.0000247600000000 ] - [ 0.0004326000000000, 0.0007558500000000, -0.0027523000000000 ] - [ -0.0007692200000000, -0.0000070500000000, -0.0000742300000000 ] - [ -0.0006391800000000, -0.0001484000000000, -0.0000945100000000 ] - [ -0.0006291100000000, -0.0004316500000000, -0.0000872100000000 ] - [ 0.0016683800000000, -0.0060861000000000, 0.0065153300000000 ] - [ -0.0000921100000000, -0.0004264500000000, 0.0000822500000000 ] - [ -0.0002312000000000, 0.0003127700000000, 0.0003512600000000 ] - [ 0.0001171900000000, 0.0001952700000000, 0.0003126900000000 ] - [ -0.0005926100000000, 0.0035261300000000, -0.0001393600000000 ] - [ 0.0005653000000000, 0.0005542600000000, -0.0000800000000000 ] - [ 0.0033178500000000, -0.0039421500000000, 0.0009401500000000 ] - [ -0.0001570000000000, -0.0000049700000000, -0.0000726300000000 ] - [ -0.0007626500000000, 0.0002124400000000, -0.0000800000000000 ] - [ 0.0017550800000000, 0.0048444200000000, 0.0009401500000000 ] - [ -0.0027574100000000, -0.0022762800000000, -0.0001393600000000 ] - [ 0.0000828100000000, -0.0001334800000000, -0.0000726300000000 ] - [ -0.0061049100000000, 0.0015981900000000, 0.0065153300000000 ] - [ 0.0003864600000000, 0.0000438400000000, 0.0003512600000000 ] - [ 0.0001105100000000, -0.0001991200000000, 0.0003126900000000 ] - [ -0.0003232600000000, 0.0002929900000000, 0.0000822500000000 ] - [ 0.0044365300000000, 0.0044879100000000, 0.0065153300000000 ] - [ -0.0002277000000000, 0.0000038600000000, 0.0003126900000000 ] - [ 0.0004153700000000, 0.0001334600000000, 0.0000822500000000 ] - [ -0.0001552600000000, -0.0003566000000000, 0.0003512600000000 ] - [ -0.0050729300000000, -0.0009022600000000, 0.0009401500000000 ] - [ 0.0033500200000000, -0.0012498500000000, -0.0001393600000000 ] - [ 0.0001973500000000, -0.0007667000000000, -0.0000800000000000 ] - [ 0.0000741900000000, 0.0001384500000000, -0.0000726300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0154900300000000 ] - [ -0.0000056700000000, -0.0000519500000000, 0.0001002600000000 ] - [ 0.0000478300000000, 0.0000210600000000, 0.0001002600000000 ] - [ -0.0000421600000000, 0.0000308900000000, 0.0001002600000000 ] - [ 0.0001921000000000, -0.0000855700000000, 0.0009095200000000 ] - [ -0.0001701500000000, -0.0001235800000000, 0.0009095200000000 ] - [ -0.0000219400000000, 0.0002091500000000, 0.0009095200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004634300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035152600000000 ] - [ 0.0000058100000000, -0.0000442200000000, -0.0001302400000000 ] - [ 0.0000353900000000, 0.0000271400000000, -0.0001302400000000 ] - [ -0.0000412000000000, 0.0000170800000000, -0.0001302400000000 ] - [ 0.0008538600000000, -0.0003900500000000, -0.0009242500000000 ] - [ -0.0007647200000000, -0.0005444400000000, -0.0009242500000000 ] - [ -0.0000891400000000, 0.0009344800000000, -0.0009242500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004613600000000 ] - [ -0.0009499100000000, -0.0014904000000000, -0.0035580100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006719200000000 ] - [ -0.0008157700000000, 0.0015678500000000, -0.0035580100000000 ] - [ 0.0017656800000000, -0.0000774500000000, -0.0035580100000000 ] - [ -0.0004229200000000, 0.0000507700000000, 0.0021942700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006497600000000 ] - [ 0.0002554300000000, 0.0003408700000000, 0.0021942700000000 ] - [ 0.0001674900000000, -0.0003916400000000, 0.0021942700000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0013094700000000, -0.0009149000000000, 0.0009804900000000 ] - [ 0.0001962800000000, -0.0005425100000000, 0.0002680000000000 ] - [ -0.0002848600000000, -0.0002780400000000, -0.0001347900000000 ] - [ -0.0002865400000000, 0.0001339100000000, -0.0002937200000000 ] - [ 0.0019660700000000, 0.0017851400000000, -0.0016777700000000 ] - [ -0.0007408800000000, 0.0003555500000000, -0.0004640000000000 ] - [ -0.0000907500000000, 0.0001958600000000, -0.0005491300000000 ] - [ -0.0005644100000000, -0.0002481100000000, -0.0006651300000000 ] - [ -0.0025290200000000, 0.0008101000000000, -0.0016777700000000 ] - [ 0.0004970800000000, -0.0003647400000000, -0.0006651300000000 ] - [ 0.0000625200000000, -0.0008194000000000, -0.0004640000000000 ] - [ -0.0001242400000000, -0.0001765200000000, -0.0005491300000000 ] - [ -0.0000983600000000, 0.0003857200000000, -0.0001347900000000 ] - [ -0.0001376000000000, 0.0015914800000000, 0.0009804900000000 ] - [ -0.0005679700000000, 0.0001012700000000, 0.0002680000000000 ] - [ 0.0002592500000000, 0.0001812000000000, -0.0002937200000000 ] - [ 0.0003716900000000, 0.0004412400000000, 0.0002680000000000 ] - [ 0.0003832200000000, -0.0001076700000000, -0.0001347900000000 ] - [ 0.0014470600000000, -0.0006765800000000, 0.0009804900000000 ] - [ 0.0000273000000000, -0.0003151100000000, -0.0002937200000000 ] - [ 0.0005629400000000, -0.0025952400000000, -0.0016777700000000 ] - [ 0.0002149900000000, -0.0000193400000000, -0.0005491300000000 ] - [ 0.0000673300000000, 0.0006128500000000, -0.0006651300000000 ] - [ 0.0006783600000000, 0.0004638500000000, -0.0004640000000000 ] - [ 0.0004744900000000, -0.0012532800000000, 0.0025615100000000 ] - [ 0.0002785400000000, -0.0000287200000000, 0.0006243200000000 ] - [ 0.0001898200000000, 0.0002429100000000, 0.0008825400000000 ] - [ 0.0004252800000000, 0.0001769800000000, 0.0006840100000000 ] - [ 0.0003915500000000, 0.0004194300000000, -0.0006659800000000 ] - [ 0.0003702800000000, -0.0001116700000000, 0.0000613400000000 ] - [ 0.0006480300000000, 0.0006634300000000, -0.0024485400000000 ] - [ 0.0000336900000000, -0.0003208000000000, 0.0001993300000000 ] - [ -0.0000884300000000, 0.0003765000000000, 0.0000613400000000 ] - [ -0.0008985600000000, 0.0002294900000000, -0.0024485400000000 ] - [ -0.0005590200000000, 0.0001293800000000, -0.0006659800000000 ] - [ 0.0002609700000000, 0.0001895800000000, 0.0001993300000000 ] - [ -0.0013226200000000, 0.0002157200000000, 0.0025615100000000 ] - [ 0.0001154600000000, -0.0002858400000000, 0.0008825400000000 ] - [ -0.0000593700000000, -0.0004568000000000, 0.0006840100000000 ] - [ -0.0001641400000000, -0.0002268600000000, 0.0006243200000000 ] - [ 0.0008481300000000, 0.0010375600000000, 0.0025615100000000 ] - [ -0.0003659100000000, 0.0002798100000000, 0.0006840100000000 ] - [ -0.0001144000000000, 0.0002555800000000, 0.0006243200000000 ] - [ -0.0003052800000000, 0.0000429300000000, 0.0008825400000000 ] - [ 0.0002505300000000, -0.0008929200000000, -0.0024485400000000 ] - [ 0.0001674600000000, -0.0005488100000000, -0.0006659800000000 ] - [ -0.0002818500000000, -0.0002648300000000, 0.0000613400000000 ] - [ -0.0002946600000000, 0.0001312200000000, 0.0001993300000000 ] - [ -0.0003240900000000, 0.0003026900000000, -0.0000357900000000 ] - [ 0.0031611000000000, 0.0009189000000000, 0.0002599600000000 ] - [ 0.0004631100000000, -0.0006738500000000, -0.0000652100000000 ] - [ 0.0006658400000000, 0.0001532300000000, -0.0000261800000000 ] - [ 0.0017806100000000, -0.0009743900000000, 0.0027466600000000 ] - [ 0.0002385900000000, -0.0006545000000000, 0.0000882300000000 ] - [ 0.0005378200000000, -0.0003215600000000, 0.0000755100000000 ] - [ 0.0004765300000000, -0.0005022500000000, 0.0000957400000000 ] - [ -0.0000464600000000, 0.0020292400000000, 0.0027466600000000 ] - [ 0.0001966900000000, 0.0006638100000000, 0.0000957400000000 ] - [ 0.0004475100000000, 0.0005338800000000, 0.0000882300000000 ] - [ 0.0000095700000000, 0.0006265500000000, 0.0000755100000000 ] - [ -0.0008151300000000, -0.0000641400000000, -0.0000652100000000 ] - [ 0.0004241800000000, 0.0001293200000000, -0.0000357900000000 ] - [ -0.0007847600000000, -0.0031970400000000, 0.0002599600000000 ] - [ -0.0002002200000000, -0.0006532500000000, -0.0000261800000000 ] - [ -0.0023763400000000, 0.0022781400000000, 0.0002599600000000 ] - [ 0.0003520200000000, 0.0007379900000000, -0.0000652100000000 ] - [ -0.0001000900000000, -0.0004320100000000, -0.0000357900000000 ] - [ -0.0004656200000000, 0.0005000200000000, -0.0000261800000000 ] - [ -0.0017341500000000, -0.0010548600000000, 0.0027466600000000 ] - [ -0.0005473900000000, -0.0003049900000000, 0.0000755100000000 ] - [ -0.0006732200000000, -0.0001615600000000, 0.0000957400000000 ] - [ -0.0006861100000000, 0.0001206200000000, 0.0000882300000000 ] - [ -0.0018117000000000, 0.0058933300000000, -0.0064629600000000 ] - [ -0.0000745700000000, 0.0003182000000000, -0.0000829000000000 ] - [ 0.0000617200000000, -0.0004199700000000, -0.0003557100000000 ] - [ -0.0002836100000000, -0.0003028800000000, -0.0003157200000000 ] - [ 0.0004165400000000, -0.0034356000000000, 0.0001472500000000 ] - [ -0.0007403900000000, -0.0004618600000000, 0.0000800300000000 ] - [ -0.0035091200000000, 0.0040535900000000, -0.0009093200000000 ] - [ -0.0000195900000000, 0.0000963800000000, 0.0000779300000000 ] - [ 0.0007701800000000, -0.0004102600000000, 0.0000800300000000 ] - [ -0.0017559500000000, -0.0050657800000000, -0.0009093200000000 ] - [ 0.0027670500000000, 0.0020785300000000, 0.0001472500000000 ] - [ -0.0000736800000000, -0.0000651500000000, 0.0000779300000000 ] - [ 0.0060096200000000, -0.0013776900000000, -0.0064629600000000 ] - [ -0.0003945700000000, 0.0001565400000000, -0.0003557100000000 ] - [ -0.0001204900000000, 0.0003970500000000, -0.0003157200000000 ] - [ 0.0003128600000000, -0.0000945200000000, -0.0000829000000000 ] - [ -0.0041979200000000, -0.0045156400000000, -0.0064629600000000 ] - [ 0.0004041000000000, -0.0000941800000000, -0.0003157200000000 ] - [ -0.0002382900000000, -0.0002236800000000, -0.0000829000000000 ] - [ 0.0003328500000000, 0.0002634300000000, -0.0003557100000000 ] - [ 0.0052650700000000, 0.0010121900000000, -0.0009093200000000 ] - [ -0.0031835900000000, 0.0013570700000000, 0.0001472500000000 ] - [ -0.0000297900000000, 0.0008721300000000, 0.0000800300000000 ] - [ 0.0000932600000000, -0.0000312300000000, 0.0000779300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0159427900000000 ] - [ 0.0000055000000000, 0.0000525600000000, 0.0005332700000000 ] - [ -0.0000482700000000, -0.0000215200000000, 0.0005332700000000 ] - [ 0.0000427700000000, -0.0000310400000000, 0.0005332700000000 ] - [ -0.0001892100000000, 0.0000836000000000, -0.0002741700000000 ] - [ 0.0001670000000000, 0.0001220600000000, -0.0002741700000000 ] - [ 0.0000222100000000, -0.0002056600000000, -0.0002741700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001709400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041765600000000 ] - [ -0.0000058300000000, 0.0000442900000000, -0.0005030100000000 ] - [ -0.0000354400000000, -0.0000272000000000, -0.0005030100000000 ] - [ 0.0000412700000000, -0.0000171000000000, -0.0005030100000000 ] - [ -0.0008567200000000, 0.0003918300000000, 0.0002847300000000 ] - [ 0.0007676900000000, 0.0005460300000000, 0.0002847300000000 ] - [ 0.0000890300000000, -0.0009378600000000, 0.0002847300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001734300000000 ] - [ 0.0009446600000000, 0.0015077200000000, 0.0035411600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006722900000000 ] - [ 0.0008334000000000, -0.0015719600000000, 0.0035411600000000 ] - [ -0.0017780500000000, 0.0000642300000000, 0.0035411600000000 ] - [ 0.0004234300000000, -0.0000617800000000, -0.0021913600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006479100000000 ] - [ -0.0002652200000000, -0.0003358100000000, -0.0021913600000000 ] - [ -0.0001582100000000, 0.0003975900000000, -0.0021913600000000 ]- atom: 113 displacement: [ 0.0100000000000000, 0.0000000000144998, 0.0000000000000000 ] forces: - [ -0.0007647500000000, -0.0032036800000000, 0.0015617500000000 ] - [ -0.0010194800000000, 0.0017001300000000, -0.0016987400000000 ] - [ -0.0019648600000000, 0.0001398700000000, -0.0001347100000000 ] - [ 0.0030715000000000, -0.0002195400000000, -0.0051534000000000 ] - [ -0.0005413000000000, -0.0012038900000000, -0.0000326200000000 ] - [ -0.0002264100000000, 0.0011181800000000, -0.0002888100000000 ] - [ -0.0044911500000000, 0.0001252600000000, -0.0000464200000000 ] - [ 0.0655204300000000, 0.0010113400000000, -0.0302077900000000 ] - [ 0.0004081900000000, 0.0014109000000000, 0.0004154000000000 ] - [ -0.0006500300000000, -0.0020277300000000, -0.0006919900000000 ] - [ 0.0291395400000000, -0.0242342600000000, 0.0167007300000000 ] - [ -0.0036788200000000, -0.0002697400000000, -0.0014967600000000 ] - [ -0.0033238700000000, 0.0001806800000000, 0.0012909500000000 ] - [ 0.0042438700000000, 0.0000227100000000, -0.0081432000000000 ] - [ -0.0003273200000000, -0.0007419300000000, -0.0004534500000000 ] - [ 0.0005307700000000, 0.0009265400000000, -0.0006593800000000 ] - [ 0.0041790100000000, 0.0003129100000000, 0.0121170900000000 ] - [ -0.0029642700000000, -0.0006227800000000, -0.0020672800000000 ] - [ 0.0003451900000000, 0.0005116800000000, -0.0005791000000000 ] - [ -0.0001306800000000, -0.0016688800000000, -0.0007645000000000 ] - [ 0.0272841500000000, 0.0221283900000000, 0.0141192200000000 ] - [ -0.0022719800000000, 0.0002371800000000, -0.0001920900000000 ] - [ -0.0004105000000000, 0.0023039700000000, 0.0003531900000000 ] - [ -0.0000334100000000, -0.0031428000000000, -0.0015428700000000 ] - [ 0.0036661500000000, -0.0000038800000000, -0.0043410500000000 ] - [ -0.0013733300000000, 0.0003552200000000, 0.0006434100000000 ] - [ -0.0004230300000000, 0.0019181000000000, -0.0009185600000000 ] - [ -0.0001731000000000, -0.0029793000000000, 0.0023354700000000 ] - [ 0.0692463600000000, 0.0008657800000000, -0.0321086500000000 ] - [ -0.0039951600000000, -0.0002822800000000, 0.0007393600000000 ] - [ 0.0002576600000000, 0.0007179000000000, 0.0004886900000000 ] - [ -0.0000605400000000, -0.0016147800000000, 0.0007507100000000 ] - [ -0.0035698700000000, 0.0003497400000000, -0.0007090300000000 ] - [ 0.0290847400000000, -0.0228705600000000, 0.0168554500000000 ] - [ -0.0005415600000000, -0.0014007400000000, 0.0000900200000000 ] - [ 0.0005221700000000, 0.0020356900000000, 0.0011988000000000 ] - [ 0.0004182000000000, 0.0003067200000000, 0.0001224900000000 ] - [ -0.0004343300000000, -0.0013660600000000, 0.0003257300000000 ] - [ 0.0041409900000000, -0.0005965400000000, -0.0073398100000000 ] - [ -0.0034359600000000, -0.0004399500000000, 0.0020713800000000 ] - [ -0.0006126800000000, -0.0012570500000000, 0.0000194600000000 ] - [ -0.0001410700000000, 0.0009134100000000, 0.0001987300000000 ] - [ -0.0034533700000000, -0.0002186500000000, -0.0012937000000000 ] - [ 0.0036860100000000, 0.0007154500000000, 0.0128621900000000 ] - [ -0.0006233400000000, -0.0033680600000000, -0.0007658000000000 ] - [ -0.0010047200000000, 0.0020825600000000, 0.0011339100000000 ] - [ -0.0028672500000000, 0.0000241200000000, 0.0005923500000000 ] - [ 0.0267750700000000, 0.0215048700000000, 0.0145988600000000 ] - [ -0.0012504400000000, -0.0017989800000000, 0.0001980500000000 ] - [ -0.0037040200000000, 0.0050551700000000, -0.0025733100000000 ] - [ -0.0009291400000000, 0.0001870800000000, -0.0001268400000000 ] - [ 0.0074652500000000, -0.0012818300000000, -0.0012035400000000 ] - [ 0.0001520800000000, -0.0056170200000000, -0.0023331000000000 ] - [ -0.0003633600000000, 0.0003697300000000, 0.0002075800000000 ] - [ -0.0015583400000000, 0.0011216100000000, -0.0002898400000000 ] - [ -0.0012298500000000, -0.0121920500000000, 0.0050193800000000 ] - [ 0.0013111600000000, 0.0005742500000000, 0.0000916300000000 ] - [ -0.0002848600000000, 0.0004305600000000, -0.0000802600000000 ] - [ -0.0061558700000000, 0.0014361600000000, -0.0038402500000000 ] - [ -0.0108383900000000, -0.0029727200000000, 0.0049105900000000 ] - [ -0.0112041800000000, -0.0042534900000000, 0.0049069500000000 ] - [ -0.0065602300000000, 0.0001223800000000, -0.0038183500000000 ] - [ -0.0006768700000000, -0.0008543200000000, -0.0000801000000000 ] - [ 0.0009204600000000, -0.0007166400000000, 0.0000915500000000 ] - [ -0.0021631100000000, -0.0112417500000000, 0.0050402600000000 ] - [ -0.0024847300000000, 0.0020899500000000, -0.0002868500000000 ] - [ -0.0012839300000000, 0.0013594200000000, 0.0002094500000000 ] - [ -0.0007839200000000, -0.0046784800000000, -0.0023535100000000 ] - [ 0.0061236400000000, -0.0015823800000000, -0.0011972400000000 ] - [ -0.0022394300000000, -0.0001279000000000, -0.0001296100000000 ] - [ -0.0049748200000000, 0.0047270400000000, -0.0025574400000000 ] - [ -0.0025605200000000, -0.0021011600000000, 0.0001956600000000 ] - [ -0.0092723900000000, 0.0059212500000000, 0.0108367900000000 ] - [ 0.0026222900000000, -0.0009391000000000, -0.0005008800000000 ] - [ 0.0034806000000000, -0.0038017900000000, 0.0004693700000000 ] - [ 0.0028973300000000, 0.0071039300000000, -0.0004409300000000 ] - [ 0.0121802600000000, 0.0153744800000000, -0.0318837800000000 ] - [ 0.0072925400000000, -0.0006401600000000, 0.0013954100000000 ] - [ 0.0001586400000000, -0.0013941400000000, 0.0000153700000000 ] - [ -0.0008459600000000, 0.0041231700000000, -0.0000570300000000 ] - [ 0.0081775500000000, 0.0038173400000000, -0.0004167500000000 ] - [ 0.0096225900000000, -0.0079467800000000, 0.0209277900000000 ] - [ 0.0010084100000000, 0.0008656300000000, 0.0004876800000000 ] - [ -0.0016235800000000, -0.0006691400000000, -0.0009616900000000 ] - [ -0.0016223900000000, -0.0004774400000000, -0.0009594900000000 ] - [ 0.0009989500000000, 0.0010700700000000, 0.0004906100000000 ] - [ 0.0095435100000000, -0.0078257100000000, 0.0209610500000000 ] - [ 0.0081678000000000, 0.0040103600000000, -0.0004047700000000 ] - [ -0.0006707700000000, 0.0040103000000000, -0.0000550800000000 ] - [ 0.0003352700000000, -0.0014765700000000, 0.0000146300000000 ] - [ 0.0074818800000000, -0.0007447900000000, 0.0014093900000000 ] - [ 0.0122601100000000, 0.0152674800000000, -0.0317453500000000 ] - [ 0.0030733800000000, 0.0072361500000000, -0.0004430300000000 ] - [ 0.0036679300000000, -0.0036863900000000, 0.0004642300000000 ] - [ 0.0027906900000000, -0.0008385400000000, -0.0005085300000000 ] - [ -0.0091198600000000, 0.0060809000000000, 0.0109038700000000 ] - [ -0.0033234700000000, -0.0003630400000000, -0.0006298400000000 ] - [ 0.0009905800000000, 0.0001113000000000, 0.0003153600000000 ] - [ 0.0060754700000000, -0.0057814800000000, -0.0005142800000000 ] - [ 0.0060326500000000, 0.0050435900000000, 0.0020809100000000 ] - [ 0.0008564700000000, 0.0011085900000000, 0.0001516500000000 ] - [ 0.0007495900000000, -0.0015408300000000, 0.0000559400000000 ] - [ 0.0007612500000000, 0.0001534000000000, 0.0003156100000000 ] - [ -0.0014904500000000, -0.0001203700000000, 0.0007389600000000 ] - [ -0.0014911900000000, -0.0001229500000000, 0.0001077400000000 ] - [ 0.0007623300000000, 0.0001570700000000, -0.0003154500000000 ] - [ 0.0007468600000000, -0.0015437000000000, -0.0005756200000000 ] - [ 0.0008615200000000, 0.0011057600000000, -0.0004781100000000 ] - [ 0.0060682700000000, 0.0050897300000000, 0.0014631100000000 ] - [ 0.0060391900000000, -0.0057394600000000, -0.0011347000000000 ] - [ 0.0009894500000000, 0.0001061400000000, -0.0003151800000000 ] - [ -0.0033217900000000, -0.0003430400000000, -0.0012648400000000 ] - [ -0.2739531200000000, -0.0000009800000000, 0.0000438700000000 ] - [ 0.0086721900000000, -0.0006641500000000, 0.0001171000000000 ] - [ 0.0000995600000000, -0.0042840200000000, -0.0010236600000000 ] - [ 0.0012511500000000, 0.0049486700000000, 0.0009064200000000 ] - [ -0.0191244700000000, -0.0000003900000000, -0.0000000300000000 ] - [ 0.0063719700000000, -0.0010367100000000, -0.0003730800000000 ] - [ -0.0003813500000000, -0.0028634500000000, 0.0013901700000000 ] - [ 0.0014141500000000, 0.0038989200000000, -0.0010173800000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000345300000000, 0.0019738600000000, -0.0024777200000000 ] - [ -0.0010271700000000, 0.0011582100000000, -0.0020868500000000 ] - [ -0.0001375700000000, -0.0003692700000000, -0.0011654800000000 ] - [ -0.0008253400000000, -0.0001698400000000, -0.0114097600000000 ] - [ -0.0008713800000000, -0.0008170600000000, 0.0012297700000000 ] - [ -0.0001821500000000, 0.0005582800000000, 0.0002725100000000 ] - [ -0.0018091800000000, -0.0004351400000000, 0.0016876400000000 ] - [ -0.0343615800000000, -0.0005725200000000, 0.0338210700000000 ] - [ 0.0012814300000000, -0.0013492200000000, 0.0016876400000000 ] - [ -0.0003924100000000, -0.0004368900000000, 0.0002725100000000 ] - [ 0.0176766100000000, -0.0294717400000000, 0.0338210700000000 ] - [ 0.0011432900000000, -0.0003461000000000, 0.0012297700000000 ] - [ 0.0015166200000000, 0.0003104500000000, -0.0020868500000000 ] - [ 0.0002655900000000, 0.0007996800000000, -0.0114097600000000 ] - [ -0.0002510200000000, 0.0003037700000000, -0.0011654800000000 ] - [ 0.0017266800000000, -0.0009570200000000, -0.0024777200000000 ] - [ 0.0005597500000000, -0.0006298500000000, -0.0114097600000000 ] - [ -0.0016921500000000, -0.0010168400000000, -0.0024777200000000 ] - [ 0.0003885800000000, 0.0000655000000000, -0.0011654800000000 ] - [ -0.0004894600000000, -0.0014686600000000, -0.0020868500000000 ] - [ 0.0166849700000000, 0.0300442600000000, 0.0338210700000000 ] - [ 0.0005745600000000, -0.0001213900000000, 0.0002725100000000 ] - [ -0.0002719100000000, 0.0011631600000000, 0.0012297700000000 ] - [ 0.0005277400000000, 0.0017843600000000, 0.0016876400000000 ] - [ -0.0002430400000000, 0.0000102400000000, -0.0106234400000000 ] - [ 0.0004532300000000, -0.0001580600000000, -0.0003820600000000 ] - [ -0.0004347900000000, 0.0013678500000000, -0.0013020400000000 ] - [ 0.0005587600000000, 0.0021910200000000, -0.0016957400000000 ] - [ -0.0323222200000000, -0.0008708800000000, 0.0339091100000000 ] - [ -0.0013279000000000, -0.0008383000000000, 0.0024637300000000 ] - [ 0.0002962700000000, 0.0001539900000000, 0.0010535600000000 ] - [ -0.0003916300000000, -0.0012231400000000, 0.0020109500000000 ] - [ 0.0012550900000000, 0.0002724100000000, 0.0020109500000000 ] - [ 0.0169153100000000, -0.0275564200000000, 0.0339091100000000 ] - [ -0.0002814900000000, 0.0001795800000000, 0.0010535600000000 ] - [ 0.0013899400000000, -0.0007308400000000, 0.0024637300000000 ] - [ 0.0016181000000000, -0.0015794100000000, -0.0016957400000000 ] - [ -0.0003635000000000, -0.0003134800000000, -0.0003820600000000 ] - [ 0.0001303900000000, 0.0002053600000000, -0.0106234400000000 ] - [ 0.0014019900000000, -0.0003073900000000, -0.0013020400000000 ] - [ -0.0009672000000000, -0.0010604600000000, -0.0013020400000000 ] - [ -0.0000897300000000, 0.0004715400000000, -0.0003820600000000 ] - [ -0.0021768600000000, -0.0006116100000000, -0.0016957400000000 ] - [ 0.0001126600000000, -0.0002156000000000, -0.0106234400000000 ] - [ -0.0000620400000000, 0.0015691400000000, 0.0024637300000000 ] - [ -0.0008634600000000, 0.0009507300000000, 0.0020109500000000 ] - [ -0.0000147700000000, -0.0003335700000000, 0.0010535600000000 ] - [ 0.0154069000000000, 0.0284273000000000, 0.0339091100000000 ] - [ 0.0023019100000000, 0.0014878500000000, 0.0000835000000000 ] - [ -0.0055617500000000, 0.0067330300000000, -0.0039123100000000 ] - [ 0.0005489500000000, 0.0000538200000000, -0.0000459600000000 ] - [ 0.0062286300000000, -0.0074678900000000, -0.0035300700000000 ] - [ -0.0021254200000000, -0.0091421400000000, -0.0038868800000000 ] - [ 0.0006023700000000, -0.0005338500000000, -0.0000443500000000 ] - [ -0.0015180900000000, 0.0002721100000000, 0.0000849400000000 ] - [ 0.0042989900000000, 0.0081578600000000, -0.0035214500000000 ] - [ 0.0005233900000000, -0.0014507600000000, 0.0000849400000000 ] - [ 0.0001611400000000, 0.0007885900000000, -0.0000443500000000 ] - [ -0.0092144100000000, -0.0003559000000000, -0.0035214500000000 ] - [ 0.0089800400000000, 0.0027304100000000, -0.0038868800000000 ] - [ 0.0086118500000000, 0.0014501000000000, -0.0039123100000000 ] - [ -0.0095816900000000, -0.0016602100000000, -0.0035300700000000 ] - [ -0.0002278600000000, -0.0005023200000000, -0.0000459600000000 ] - [ 0.0001375600000000, -0.0027374300000000, 0.0000835000000000 ] - [ 0.0033530700000000, 0.0091280900000000, -0.0035300700000000 ] - [ -0.0024394700000000, 0.0012495900000000, 0.0000835000000000 ] - [ -0.0003210900000000, 0.0004485000000000, -0.0000459600000000 ] - [ -0.0030501000000000, -0.0081831300000000, -0.0039123100000000 ] - [ 0.0049154200000000, -0.0078019700000000, -0.0035214500000000 ] - [ -0.0007635100000000, -0.0002547400000000, -0.0000443500000000 ] - [ -0.0068546200000000, 0.0064117400000000, -0.0038868800000000 ] - [ 0.0009947000000000, 0.0011786500000000, 0.0000849400000000 ] - [ -0.0000372900000000, 0.0210712400000000, 0.0270846000000000 ] - [ -0.0001900200000000, 0.0000907500000000, 0.0001014500000000 ] - [ 0.0048683100000000, -0.0035971100000000, -0.0002418100000000 ] - [ -0.0031449400000000, -0.0066436600000000, -0.0003206200000000 ] - [ -0.0182102000000000, -0.0104475500000000, 0.0270761100000000 ] - [ 0.0071290200000000, 0.0006905000000000, -0.0003123900000000 ] - [ -0.0001609700000000, -0.0001197300000000, 0.0001042000000000 ] - [ 0.0004989200000000, 0.0061084500000000, -0.0002409600000000 ] - [ -0.0055395300000000, -0.0026221500000000, -0.0002409600000000 ] - [ 0.0181529400000000, -0.0105467200000000, 0.0270761100000000 ] - [ 0.0001841700000000, -0.0000795400000000, 0.0001042000000000 ] - [ -0.0041625100000000, 0.0058286600000000, -0.0003123900000000 ] - [ -0.0041811100000000, 0.0060454200000000, -0.0003206200000000 ] - [ 0.0001736000000000, 0.0001191900000000, 0.0001014500000000 ] - [ 0.0182668700000000, -0.0105033300000000, 0.0270846000000000 ] - [ -0.0055493400000000, -0.0024175200000000, -0.0002418100000000 ] - [ 0.0006810300000000, 0.0060146300000000, -0.0002418100000000 ] - [ 0.0000164200000000, -0.0002099400000000, 0.0001014500000000 ] - [ 0.0073260500000000, 0.0005982400000000, -0.0003206200000000 ] - [ -0.0182295900000000, -0.0105679100000000, 0.0270846000000000 ] - [ -0.0029665200000000, -0.0065191700000000, -0.0003123900000000 ] - [ 0.0050406100000000, -0.0034863000000000, -0.0002409600000000 ] - [ -0.0000232000000000, 0.0001992700000000, 0.0001042000000000 ] - [ 0.0000572600000000, 0.0209942700000000, 0.0270761100000000 ] - [ -0.0012391600000000, -0.0018537700000000, -0.0032318100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003563500000000 ] - [ -0.0009858300000000, 0.0020000300000000, -0.0032318100000000 ] - [ 0.0022249900000000, -0.0001462600000000, -0.0032318100000000 ] - [ 0.0007849300000000, 0.0001309800000000, 0.0025077200000000 ] - [ -0.0005058900000000, 0.0006142800000000, 0.0025077200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009646600000000 ] - [ -0.0002790400000000, -0.0007452600000000, 0.0025077200000000 ] - [ -0.0002792700000000, -0.0007367100000000, 0.0018783200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003336100000000 ] - [ -0.0004983800000000, 0.0006102100000000, 0.0018783200000000 ] - [ 0.0007776500000000, 0.0001265000000000, 0.0018783200000000 ] - [ 0.0022143300000000, -0.0001512300000000, -0.0038674100000000 ] - [ -0.0009761900000000, 0.0019932800000000, -0.0038674100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009878500000000 ] - [ -0.0012381400000000, -0.0018420500000000, -0.0038674100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2673617000000000 ] - [ 0.0001176500000000, 0.0011142100000000, -0.0037799700000000 ] - [ -0.0010237600000000, -0.0004552100000000, -0.0037799700000000 ] - [ 0.0009061100000000, -0.0006590000000000, -0.0037799700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0238277700000000 ] - [ 0.0003735800000000, 0.0013902000000000, 0.0039031900000000 ] - [ -0.0013907400000000, -0.0003715700000000, 0.0039031900000000 ] - [ 0.0010171500000000, -0.0010186300000000, 0.0039031900000000 ]