# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5a91933e-fe44-4b1f-9640-90a20b8eb728/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 NbTeI3 / P2/c (13) / materials id 540924](https://mdr.nims.go.jp/datasets/df841d11-fb4c-4ba6-8f22-5fb5ec96d1a1) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2/c" number: 13 Hall_symbol: "-P 2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.050018330000000, 0.000000000000000, 0.096174830000000 ] # a - [ 0.000000000000000, 7.402900500000000, 0.000000000000000 ] # b - [ -2.220027820000000, 0.000000000000000, 13.238571790000000 ] # c points: - symbol: I # 1 coordinates: [ 0.151116350000000, 0.312603850000000, 0.044439480000000 ] mass: 126.904470 - symbol: I # 2 coordinates: [ 0.848883650000000, 0.312603850000000, 0.455560520000000 ] mass: 126.904470 - symbol: I # 3 coordinates: [ 0.848883650000000, 0.687396150000000, 0.955560520000000 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.151116350000000, 0.687396150000000, 0.544439480000000 ] mass: 126.904470 - symbol: I # 5 coordinates: [ 0.629994620000000, 0.208430990000000, 0.929292890000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.370005380000000, 0.208430990000000, 0.570707110000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.370005380000000, 0.791569010000000, 0.070707110000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.629994620000000, 0.791569010000000, 0.429292890000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.740191020000000, 0.566084380000000, 0.692463890000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.259808980000000, 0.566084380000000, 0.807536110000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.259808980000000, 0.433915620000000, 0.307536110000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.740191020000000, 0.433915620000000, 0.192463890000000 ] mass: 126.904470 - symbol: Te # 13 coordinates: [ 0.181741960000000, 0.087684490000000, 0.802925790000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.818258040000000, 0.087684490000000, 0.697074210000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.818258040000000, 0.912315510000000, 0.197074210000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.181741960000000, 0.912315510000000, 0.302925790000000 ] mass: 127.600000 - symbol: Nb # 17 coordinates: [ 0.933695020000000, 0.357633780000000, 0.847371600000000 ] mass: 92.906380 - symbol: Nb # 18 coordinates: [ 0.066304980000000, 0.357633780000000, 0.652628400000000 ] mass: 92.906380 - symbol: Nb # 19 coordinates: [ 0.066304980000000, 0.642366220000000, 0.152628400000000 ] mass: 92.906380 - symbol: Nb # 20 coordinates: [ 0.933695020000000, 0.642366220000000, 0.347371600000000 ] mass: 92.906380 reciprocal_lattice: # without 2pi - [ 0.141519855772488, 0.000000000000000, 0.023732017462385 ] # a* - [ 0.000000000000000, 0.135082188393590, 0.000000000000000 ] # b* - [ -0.001028105469868, 0.000000000000000, 0.075364442107618 ] # c*unit_cell: lattice: - [ 7.050018330000000, 0.000000000000000, 0.096174830000000 ] # a - [ 0.000000000000000, 7.402900500000000, 0.000000000000000 ] # b - [ -2.220027820000000, 0.000000000000000, 13.238571790000000 ] # c points: - symbol: I # 1 coordinates: [ 0.151116350000000, 0.312603850000000, 0.044439480000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 2 coordinates: [ 0.848883650000000, 0.312603850000000, 0.455560520000000 ] mass: 126.904470 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.848883650000000, 0.687396150000000, 0.955560520000000 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.151116350000000, 0.687396150000000, 0.544439480000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.629994620000000, 0.208430990000000, 0.929292890000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.370005380000000, 0.208430990000000, 0.570707110000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.370005380000000, 0.791569010000000, 0.070707110000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.629994620000000, 0.791569010000000, 0.429292890000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.740191020000000, 0.566084380000000, 0.692463890000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.259808980000000, 0.566084380000000, 0.807536110000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.259808980000000, 0.433915620000000, 0.307536110000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.740191020000000, 0.433915620000000, 0.192463890000000 ] mass: 126.904470 reduced_to: 12 - symbol: Te # 13 coordinates: [ 0.181741960000000, 0.087684490000000, 0.802925790000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.818258040000000, 0.087684490000000, 0.697074210000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.818258040000000, 0.912315510000000, 0.197074210000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.181741960000000, 0.912315510000000, 0.302925790000000 ] mass: 127.600000 reduced_to: 16 - symbol: Nb # 17 coordinates: [ 0.933695020000000, 0.357633780000000, 0.847371600000000 ] mass: 92.906380 reduced_to: 17 - symbol: Nb # 18 coordinates: [ 0.066304980000000, 0.357633780000000, 0.652628400000000 ] mass: 92.906380 reduced_to: 18 - symbol: Nb # 19 coordinates: [ 0.066304980000000, 0.642366220000000, 0.152628400000000 ] mass: 92.906380 reduced_to: 19 - symbol: Nb # 20 coordinates: [ 0.933695020000000, 0.642366220000000, 0.347371600000000 ] mass: 92.906380 reduced_to: 20supercell: lattice: - [ 14.100036660000001, 0.000000000000000, 0.192349660000000 ] # a - [ 0.000000000000000, 14.805801000000001, 0.000000000000000 ] # b - [ -2.220027820000000, 0.000000000000000, 13.238571790000000 ] # c points: - symbol: I # 1 coordinates: [ 0.075558175000000, 0.156301925000000, 0.044439480000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 2 coordinates: [ 0.575558175000000, 0.156301925000000, 0.044439480000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 3 coordinates: [ 0.075558175000000, 0.656301925000000, 0.044439480000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 4 coordinates: [ 0.575558175000000, 0.656301925000000, 0.044439480000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 5 coordinates: [ 0.424441825000000, 0.156301925000000, 0.455560520000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.924441825000000, 0.156301925000000, 0.455560520000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 7 coordinates: [ 0.424441825000000, 0.656301925000000, 0.455560520000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 8 coordinates: [ 0.924441825000000, 0.656301925000000, 0.455560520000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 9 coordinates: [ 0.424441825000000, 0.343698075000000, 0.955560520000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.924441825000000, 0.343698075000000, 0.955560520000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 11 coordinates: [ 0.424441825000000, 0.843698075000000, 0.955560520000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 12 coordinates: [ 0.924441825000000, 0.843698075000000, 0.955560520000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 13 coordinates: [ 0.075558175000000, 0.343698075000000, 0.544439480000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.575558175000000, 0.343698075000000, 0.544439480000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 15 coordinates: [ 0.075558175000000, 0.843698075000000, 0.544439480000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 16 coordinates: [ 0.575558175000000, 0.843698075000000, 0.544439480000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 17 coordinates: [ 0.314997310000000, 0.104215495000000, 0.929292890000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.814997310000000, 0.104215495000000, 0.929292890000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 19 coordinates: [ 0.314997310000000, 0.604215495000000, 0.929292890000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 20 coordinates: [ 0.814997310000000, 0.604215495000000, 0.929292890000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 21 coordinates: [ 0.185002690000000, 0.104215495000000, 0.570707110000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.685002690000000, 0.104215495000000, 0.570707110000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 23 coordinates: [ 0.185002690000000, 0.604215495000000, 0.570707110000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 24 coordinates: [ 0.685002690000000, 0.604215495000000, 0.570707110000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 25 coordinates: [ 0.185002690000000, 0.395784505000000, 0.070707110000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.685002690000000, 0.395784505000000, 0.070707110000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 27 coordinates: [ 0.185002690000000, 0.895784505000000, 0.070707110000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 28 coordinates: [ 0.685002690000000, 0.895784505000000, 0.070707110000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 29 coordinates: [ 0.314997310000000, 0.395784505000000, 0.429292890000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.814997310000000, 0.395784505000000, 0.429292890000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 31 coordinates: [ 0.314997310000000, 0.895784505000000, 0.429292890000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 32 coordinates: [ 0.814997310000000, 0.895784505000000, 0.429292890000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 33 coordinates: [ 0.370095510000000, 0.283042190000000, 0.692463890000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.870095510000000, 0.283042190000000, 0.692463890000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.370095510000000, 0.783042190000000, 0.692463890000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.870095510000000, 0.783042190000000, 0.692463890000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.129904490000000, 0.283042190000000, 0.807536110000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.629904490000000, 0.283042190000000, 0.807536110000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.129904490000000, 0.783042190000000, 0.807536110000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.629904490000000, 0.783042190000000, 0.807536110000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.129904490000000, 0.216957810000000, 0.307536110000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.629904490000000, 0.216957810000000, 0.307536110000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.129904490000000, 0.716957810000000, 0.307536110000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.629904490000000, 0.716957810000000, 0.307536110000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.370095510000000, 0.216957810000000, 0.192463890000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.870095510000000, 0.216957810000000, 0.192463890000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.370095510000000, 0.716957810000000, 0.192463890000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.870095510000000, 0.716957810000000, 0.192463890000000 ] mass: 126.904470 reduced_to: 45 - symbol: Te # 49 coordinates: [ 0.090870980000000, 0.043842245000000, 0.802925790000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.590870980000000, 0.043842245000000, 0.802925790000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.090870980000000, 0.543842245000000, 0.802925790000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.590870980000000, 0.543842245000000, 0.802925790000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.409129020000000, 0.043842245000000, 0.697074210000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 54 coordinates: [ 0.909129020000000, 0.043842245000000, 0.697074210000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 55 coordinates: [ 0.409129020000000, 0.543842245000000, 0.697074210000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 56 coordinates: [ 0.909129020000000, 0.543842245000000, 0.697074210000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 57 coordinates: [ 0.409129020000000, 0.456157755000000, 0.197074210000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.909129020000000, 0.456157755000000, 0.197074210000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 59 coordinates: [ 0.409129020000000, 0.956157755000000, 0.197074210000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 60 coordinates: [ 0.909129020000000, 0.956157755000000, 0.197074210000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 61 coordinates: [ 0.090870980000000, 0.456157755000000, 0.302925790000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.590870980000000, 0.456157755000000, 0.302925790000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 63 coordinates: [ 0.090870980000000, 0.956157755000000, 0.302925790000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 64 coordinates: [ 0.590870980000000, 0.956157755000000, 0.302925790000000 ] mass: 127.600000 reduced_to: 61 - symbol: Nb # 65 coordinates: [ 0.466847510000000, 0.178816890000000, 0.847371600000000 ] mass: 92.906380 reduced_to: 65 - symbol: Nb # 66 coordinates: [ 0.966847510000000, 0.178816890000000, 0.847371600000000 ] mass: 92.906380 reduced_to: 65 - symbol: Nb # 67 coordinates: [ 0.466847510000000, 0.678816890000000, 0.847371600000000 ] mass: 92.906380 reduced_to: 65 - symbol: Nb # 68 coordinates: [ 0.966847510000000, 0.678816890000000, 0.847371600000000 ] mass: 92.906380 reduced_to: 65 - symbol: Nb # 69 coordinates: [ 0.033152490000000, 0.178816890000000, 0.652628400000000 ] mass: 92.906380 reduced_to: 69 - symbol: Nb # 70 coordinates: [ 0.533152490000000, 0.178816890000000, 0.652628400000000 ] mass: 92.906380 reduced_to: 69 - symbol: Nb # 71 coordinates: [ 0.033152490000000, 0.678816890000000, 0.652628400000000 ] mass: 92.906380 reduced_to: 69 - symbol: Nb # 72 coordinates: [ 0.533152490000000, 0.678816890000000, 0.652628400000000 ] mass: 92.906380 reduced_to: 69 - symbol: Nb # 73 coordinates: [ 0.033152490000000, 0.321183110000000, 0.152628400000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 74 coordinates: [ 0.533152490000000, 0.321183110000000, 0.152628400000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 75 coordinates: [ 0.033152490000000, 0.821183110000000, 0.152628400000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 76 coordinates: [ 0.533152490000000, 0.821183110000000, 0.152628400000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 77 coordinates: [ 0.466847510000000, 0.321183110000000, 0.347371600000000 ] mass: 92.906380 reduced_to: 77 - symbol: Nb # 78 coordinates: [ 0.966847510000000, 0.321183110000000, 0.347371600000000 ] mass: 92.906380 reduced_to: 77 - symbol: Nb # 79 coordinates: [ 0.466847510000000, 0.821183110000000, 0.347371600000000 ] mass: 92.906380 reduced_to: 77 - symbol: Nb # 80 coordinates: [ 0.966847510000000, 0.821183110000000, 0.347371600000000 ] mass: 92.906380 reduced_to: 77born_effective_charge:- # 1 (I) - [ -0.431143450000000, 0.059651280000000, -0.183278990000000 ] - [ 0.145118660000000, -0.371866730000000, -0.309216500000000 ] - [ 0.088729700000000, -0.421316150000000, -1.727491550000000 ]- # 2 (I) - [ -0.431143450000000, -0.059651280000000, -0.183278990000000 ] - [ -0.145118660000000, -0.371866730000000, 0.309216500000000 ] - [ 0.088729700000000, 0.421316150000000, -1.727491550000000 ]- # 3 (I) - [ -0.431143450000000, 0.059651280000000, -0.183278990000000 ] - [ 0.145118660000000, -0.371866730000000, -0.309216500000000 ] - [ 0.088729700000000, -0.421316150000000, -1.727491550000000 ]- # 4 (I) - [ -0.431143450000000, -0.059651280000000, -0.183278990000000 ] - [ -0.145118660000000, -0.371866730000000, 0.309216500000000 ] - [ 0.088729700000000, 0.421316150000000, -1.727491550000000 ]- # 5 (I) - [ -3.118681540000000, -0.787354640000000, 0.481368230000000 ] - [ -0.672616080000000, -0.525874590000000, 0.398676600000000 ] - [ 0.132394080000000, 0.217603070000000, -0.875078510000000 ]- # 6 (I) - [ -3.118681540000000, 0.787354640000000, 0.481368230000000 ] - [ 0.672616080000000, -0.525874590000000, -0.398676600000000 ] - [ 0.132394080000000, -0.217603070000000, -0.875078510000000 ]- # 7 (I) - [ -3.118681540000000, -0.787354640000000, 0.481368230000000 ] - [ -0.672616080000000, -0.525874590000000, 0.398676600000000 ] - [ 0.132394080000000, 0.217603070000000, -0.875078510000000 ]- # 8 (I) - [ -3.118681540000000, 0.787354640000000, 0.481368230000000 ] - [ 0.672616080000000, -0.525874590000000, -0.398676600000000 ] - [ 0.132394080000000, -0.217603070000000, -0.875078510000000 ]- # 9 (I) - [ -0.947511440000000, 0.737448680000000, -0.243589950000000 ] - [ 0.427805720000000, -0.664727020000000, 0.296479690000000 ] - [ 0.166464810000000, -0.071990230000000, -0.632014680000000 ]- # 10 (I) - [ -0.947511440000000, -0.737448680000000, -0.243589950000000 ] - [ -0.427805720000000, -0.664727020000000, -0.296479690000000 ] - [ 0.166464810000000, 0.071990230000000, -0.632014680000000 ]- # 11 (I) - [ -0.947511440000000, 0.737448680000000, -0.243589950000000 ] - [ 0.427805720000000, -0.664727020000000, 0.296479690000000 ] - [ 0.166464810000000, -0.071990230000000, -0.632014680000000 ]- # 12 (I) - [ -0.947511440000000, -0.737448680000000, -0.243589950000000 ] - [ -0.427805720000000, -0.664727020000000, -0.296479690000000 ] - [ 0.166464810000000, 0.071990230000000, -0.632014680000000 ]- # 13 (Te) - [ 1.671929950000000, -0.216481880000000, 1.089769730000000 ] - [ 0.293853860000000, 0.020332250000000, 0.056107260000000 ] - [ 0.467747990000000, 0.203185780000000, -0.017291650000000 ]- # 14 (Te) - [ 1.671929950000000, 0.216481880000000, 1.089769730000000 ] - [ -0.293853860000000, 0.020332250000000, -0.056107260000000 ] - [ 0.467747990000000, -0.203185780000000, -0.017291650000000 ]- # 15 (Te) - [ 1.671929950000000, -0.216481880000000, 1.089769730000000 ] - [ 0.293853860000000, 0.020332250000000, 0.056107260000000 ] - [ 0.467747990000000, 0.203185780000000, -0.017291650000000 ]- # 16 (Te) - [ 1.671929950000000, 0.216481880000000, 1.089769730000000 ] - [ -0.293853860000000, 0.020332250000000, -0.056107260000000 ] - [ 0.467747990000000, -0.203185780000000, -0.017291650000000 ]- # 17 (Nb) - [ 2.825406480000000, 0.042972840000000, -1.144269010000000 ] - [ 0.211116510000000, 1.542136090000000, -0.175447890000000 ] - [ -0.855336580000000, -0.559856310000000, 3.251876390000000 ]- # 18 (Nb) - [ 2.825406480000000, -0.042972840000000, -1.144269010000000 ] - [ -0.211116510000000, 1.542136090000001, 0.175447890000000 ] - [ -0.855336580000000, 0.559856310000000, 3.251876390000000 ]- # 19 (Nb) - [ 2.825406480000000, 0.042972840000000, -1.144269010000000 ] - [ 0.211116510000000, 1.542136090000001, -0.175447890000000 ] - [ -0.855336580000000, -0.559856310000000, 3.251876390000000 ]- # 20 (Nb) - [ 2.825406480000000, -0.042972840000000, -1.144269010000000 ] - [ -0.211116510000000, 1.542136090000001, 0.175447890000000 ] - [ -0.855336580000000, 0.559856310000000, 3.251876390000000 ]dielectric_constant: - [ 11.755605620000001, 0.000000000000000, -0.520337780000000 ] - [ 0.000000000000000, 8.026349470000000, 0.000000000000000 ] - [ -0.520340910000000, 0.000000000000000, 11.484217910000000 ]displacements:- atom: 1 displacement: [ 0.0099990696384454, 0.0000000000000000, 0.0001364051521034 ] forces: - [ -0.0504498800000000, 0.0041397700000000, -0.0269135400000000 ] - [ -0.0182755100000000, -0.0073860600000000, -0.0158290000000000 ] - [ -0.0182834000000000, -0.0073281600000000, -0.0159754900000000 ] - [ -0.0181450100000000, -0.0073192900000000, -0.0159633400000000 ] - [ 0.0181466600000000, -0.0073264900000000, 0.0159977600000000 ] - [ 0.0183395400000000, -0.0072195200000000, 0.0158860700000000 ] - [ 0.0181445900000000, -0.0073227500000000, 0.0159622700000000 ] - [ 0.0181331700000000, -0.0073371900000000, 0.0159618100000000 ] - [ 0.0182552800000000, 0.0073715400000000, 0.0159820800000000 ] - [ 0.0208777100000000, 0.0020374800000000, 0.0185355300000000 ] - [ 0.0181416900000000, 0.0073194900000000, 0.0159488100000000 ] - [ 0.0182364500000000, 0.0072848400000000, 0.0159515100000000 ] - [ -0.0183362500000000, 0.0073700000000000, -0.0160709100000000 ] - [ -0.0181572000000000, 0.0073119300000000, -0.0159369200000000 ] - [ -0.0181310300000000, 0.0073167000000000, -0.0159255400000000 ] - [ -0.0181432200000000, 0.0073211400000000, -0.0159463600000000 ] - [ -0.0115864500000000, -0.0158435100000000, 0.0525948600000000 ] - [ -0.0081492100000000, -0.0139026300000000, 0.0561117200000000 ] - [ -0.0141929600000000, -0.0154664200000000, 0.0533873300000000 ] - [ -0.0142742000000000, -0.0155241700000000, 0.0533608500000000 ] - [ 0.0144193500000000, -0.0155405300000000, -0.0536238600000000 ] - [ 0.0141484200000000, -0.0154487600000000, -0.0533640600000000 ] - [ 0.0142620800000000, -0.0155470900000000, -0.0534168500000000 ] - [ 0.0141833400000000, -0.0154644200000000, -0.0533597400000000 ] - [ 0.0152544400000000, 0.0185690300000000, -0.0520594500000000 ] - [ 0.0142830600000000, 0.0154771800000000, -0.0533647700000000 ] - [ 0.0143172600000000, 0.0148766000000000, -0.0532357000000000 ] - [ 0.0141547900000000, 0.0154521000000000, -0.0533681200000000 ] - [ -0.0140886300000000, 0.0154475600000000, 0.0534226000000000 ] - [ -0.0142479200000000, 0.0153343900000000, 0.0533793500000000 ] - [ -0.0141793800000000, 0.0154742400000000, 0.0533776200000000 ] - [ -0.0142614000000000, 0.0154905000000000, 0.0534127700000000 ] - [ -0.0061306800000000, -0.0174920500000000, 0.0159989400000000 ] - [ -0.0057480300000000, -0.0179524900000000, 0.0167531500000000 ] - [ -0.0061667300000000, -0.0174029100000000, 0.0158788500000000 ] - [ -0.0061563600000000, -0.0174334100000000, 0.0158401600000000 ] - [ 0.0057282600000000, -0.0160885200000000, -0.0184543600000000 ] - [ 0.0064405100000000, -0.0172279400000000, -0.0159179700000000 ] - [ 0.0062075300000000, -0.0173727600000000, -0.0158612300000000 ] - [ 0.0061666000000000, -0.0173992400000000, -0.0158738700000000 ] - [ 0.0054780900000000, 0.0188999800000000, -0.0145690400000000 ] - [ 0.0060571600000000, 0.0173584200000000, -0.0157977100000000 ] - [ 0.0061645800000000, 0.0173127000000000, -0.0157845600000000 ] - [ 0.0061665600000000, 0.0174231500000000, -0.0158817800000000 ] - [ -0.0062421100000000, 0.0174123800000000, 0.0159212600000000 ] - [ -0.0014919800000000, 0.0148552100000000, 0.0125581800000000 ] - [ -0.0061658400000000, 0.0174100700000000, 0.0158898500000000 ] - [ -0.0061873800000000, 0.0174234800000000, 0.0159369400000000 ] - [ -0.0972549800000000, 0.0271118900000000, -0.0830155600000000 ] - [ -0.0969215700000000, 0.0268062900000000, -0.0817961500000000 ] - [ -0.0957506000000000, 0.0270708800000000, -0.0811869900000000 ] - [ -0.0957489400000000, 0.0270979500000000, -0.0812085700000000 ] - [ 0.0961259200000000, 0.0270255600000000, 0.0815627200000000 ] - [ 0.0961341000000000, 0.0273058800000000, 0.0811015000000000 ] - [ 0.0957943400000000, 0.0270929400000000, 0.0812369300000000 ] - [ 0.0958059300000000, 0.0270770300000000, 0.0812308700000000 ] - [ 0.0955592600000000, -0.0270267800000000, 0.0810716500000000 ] - [ 0.0955020000000000, -0.0264709100000000, 0.0814373100000000 ] - [ 0.0957603600000000, -0.0271107000000000, 0.0812250600000000 ] - [ 0.0960761800000000, -0.0272123900000000, 0.0812536800000000 ] - [ -0.0963992900000000, -0.0281568100000000, -0.0828141200000000 ] - [ -0.0957649600000000, -0.0271599400000000, -0.0811757500000000 ] - [ -0.0958130500000000, -0.0269320900000000, -0.0814025900000000 ] - [ -0.0957495500000000, -0.0271030800000000, -0.0812182100000000 ] - [ 0.0523382200000000, -0.0070420100000000, -0.0254910100000000 ] - [ 0.0647056300000000, -0.0100494000000000, -0.0126566700000000 ] - [ 0.0529087400000000, -0.0068357200000000, -0.0253122200000000 ] - [ 0.0529650300000000, -0.0067400100000000, -0.0251800200000000 ] - [ -0.0537104600000000, -0.0074410200000000, 0.0256836300000000 ] - [ -0.0527450800000000, -0.0066180000000000, 0.0251503200000000 ] - [ -0.0530809200000000, -0.0067747800000000, 0.0253546700000000 ] - [ -0.0529329100000000, -0.0068282100000000, 0.0252997000000000 ] - [ -0.0459460500000000, 0.0006585200000000, 0.0249064800000000 ] - [ -0.0528753400000000, 0.0069848500000000, 0.0252837600000000 ] - [ -0.0528141200000000, 0.0071477900000000, 0.0250764700000000 ] - [ -0.0529356800000000, 0.0068483800000000, 0.0253340900000000 ] - [ 0.0529749400000000, 0.0069562900000000, -0.0253218400000000 ] - [ 0.0533505000000000, 0.0073399200000000, -0.0251457700000000 ] - [ 0.0529247200000000, 0.0068048300000000, -0.0253632100000000 ] - [ 0.0530012700000000, 0.0068292400000000, -0.0254762800000000 ]- atom: 1 displacement: [ -0.0099990696384454, 0.0000000000000000, -0.0001364051521034 ] forces: - [ 0.0143243000000000, -0.0189782700000000, -0.0047453900000000 ] - [ -0.0180212900000000, -0.0072738100000000, -0.0160865200000000 ] - [ -0.0180129200000000, -0.0073214900000000, -0.0159225100000000 ] - [ -0.0181499400000000, -0.0073366600000000, -0.0159483300000000 ] - [ 0.0181511300000000, -0.0073281200000000, 0.0159161500000000 ] - [ 0.0179560500000000, -0.0074288100000000, 0.0160185700000000 ] - [ 0.0181507200000000, -0.0073338900000000, 0.0159527500000000 ] - [ 0.0181637500000000, -0.0073238600000000, 0.0159618300000000 ] - [ 0.0180410800000000, 0.0072859700000000, 0.0159351000000000 ] - [ 0.0154025300000000, 0.0126815100000000, 0.0133513700000000 ] - [ 0.0181544800000000, 0.0073412200000000, 0.0159713900000000 ] - [ 0.0180601200000000, 0.0073811000000000, 0.0159821600000000 ] - [ -0.0179619600000000, 0.0072930700000000, -0.0158533800000000 ] - [ -0.0181394300000000, 0.0073450500000000, -0.0159802100000000 ] - [ -0.0181635400000000, 0.0073360800000000, -0.0159816700000000 ] - [ -0.0181517000000000, 0.0073363000000000, -0.0159693300000000 ] - [ -0.0167204600000000, -0.0151099000000000, 0.0541019600000000 ] - [ -0.0203520800000000, -0.0170745200000000, 0.0505475200000000 ] - [ -0.0141985000000000, -0.0154742500000000, 0.0533444700000000 ] - [ -0.0141299400000000, -0.0154215900000000, 0.0533772800000000 ] - [ 0.0139685800000000, -0.0153967500000000, -0.0531000400000000 ] - [ 0.0142389800000000, -0.0154877000000000, -0.0533636100000000 ] - [ 0.0141207400000000, -0.0153905700000000, -0.0533081000000000 ] - [ 0.0142087600000000, -0.0154766400000000, -0.0533699500000000 ] - [ 0.0131298400000000, 0.0123968900000000, -0.0546681200000000 ] - [ 0.0141034500000000, 0.0154593900000000, -0.0533635200000000 ] - [ 0.0140524900000000, 0.0160436100000000, -0.0534807200000000 ] - [ 0.0142291300000000, 0.0154859000000000, -0.0533599700000000 ] - [ -0.0143005000000000, 0.0154908700000000, 0.0533052800000000 ] - [ -0.0141276500000000, 0.0155998200000000, 0.0533456300000000 ] - [ -0.0142103500000000, 0.0154653000000000, 0.0533503500000000 ] - [ -0.0141319000000000, 0.0154511900000000, 0.0533187200000000 ] - [ -0.0062019700000000, -0.0173399400000000, 0.0157630000000000 ] - [ -0.0065840500000000, -0.0168939100000000, 0.0150216300000000 ] - [ -0.0061685000000000, -0.0174252300000000, 0.0158775400000000 ] - [ -0.0061774400000000, -0.0173923400000000, 0.0159024700000000 ] - [ 0.0065976100000000, -0.0187370500000000, -0.0132955500000000 ] - [ 0.0058930600000000, -0.0176052800000000, -0.0158380500000000 ] - [ 0.0061332100000000, -0.0174564400000000, -0.0159031000000000 ] - [ 0.0061685700000000, -0.0174294800000000, -0.0158807800000000 ] - [ 0.0068110100000000, 0.0159404700000000, -0.0172201400000000 ] - [ 0.0062775400000000, 0.0174736700000000, -0.0159635600000000 ] - [ 0.0061684600000000, 0.0175216700000000, -0.0159837700000000 ] - [ 0.0061666700000000, 0.0174090900000000, -0.0158778100000000 ] - [ -0.0060817500000000, 0.0174221500000000, 0.0158392300000000 ] - [ -0.0109283300000000, 0.0200293800000000, 0.0192720300000000 ] - [ -0.0061654700000000, 0.0174225000000000, 0.0158655600000000 ] - [ -0.0061389500000000, 0.0174097200000000, 0.0158123700000000 ] - [ -0.0943538800000000, 0.0270840300000000, -0.0794059200000000 ] - [ -0.0946485900000000, 0.0273937000000000, -0.0806426100000000 ] - [ -0.0958205800000000, 0.0271151400000000, -0.0812709400000000 ] - [ -0.0958313500000000, 0.0270922700000000, -0.0812397700000000 ] - [ 0.0954541600000000, 0.0271772500000000, 0.0808827400000000 ] - [ 0.0954388500000000, 0.0269018600000000, 0.0813456500000000 ] - [ 0.0957874900000000, 0.0270980900000000, 0.0812102300000000 ] - [ 0.0957804400000000, 0.0271115000000000, 0.0812033800000000 ] - [ 0.0960241500000000, -0.0271672600000000, 0.0813763100000000 ] - [ 0.0960858900000000, -0.0277358900000000, 0.0810146700000000 ] - [ 0.0958240100000000, -0.0270841300000000, 0.0812225500000000 ] - [ 0.0955096600000000, -0.0269921600000000, 0.0811918800000000 ] - [ -0.0951804900000000, -0.0260462100000000, -0.0796238500000000 ] - [ -0.0958215000000000, -0.0270378800000000, -0.0812742200000000 ] - [ -0.0957646200000000, -0.0272656200000000, -0.0810552400000000 ] - [ -0.0958343500000000, -0.0270928500000000, -0.0812320400000000 ] - [ 0.0535394400000000, -0.0066264900000000, -0.0251759100000000 ] - [ 0.0411591300000000, -0.0035665800000000, -0.0382360800000000 ] - [ 0.0529736400000000, -0.0068255100000000, -0.0253400300000000 ] - [ 0.0529213100000000, -0.0069201000000000, -0.0254715700000000 ] - [ -0.0521592400000000, -0.0062204600000000, 0.0249679500000000 ] - [ -0.0531446800000000, -0.0070458800000000, 0.0255124900000000 ] - [ -0.0527928400000000, -0.0068882400000000, 0.0252837800000000 ] - [ -0.0529470200000000, -0.0068329700000000, 0.0253495900000000 ] - [ -0.0599238100000000, 0.0130591800000000, 0.0257708200000000 ] - [ -0.0530077700000000, 0.0066779000000000, 0.0253737100000000 ] - [ -0.0530564000000000, 0.0065165200000000, 0.0255743700000000 ] - [ -0.0529524900000000, 0.0068149500000000, 0.0253300500000000 ] - [ 0.0529073400000000, 0.0067041500000000, -0.0253337600000000 ] - [ 0.0525317100000000, 0.0063248900000000, -0.0254933300000000 ] - [ 0.0529607200000000, 0.0068573200000000, -0.0252960000000000 ] - [ 0.0528880200000000, 0.0068339900000000, -0.0251891200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0063626200000000, -0.0493840900000000, -0.0215584200000000 ] - [ -0.0182040600000000, -0.0073054000000000, -0.0160869800000000 ] - [ -0.0181509900000000, -0.0072517900000000, -0.0159857100000000 ] - [ -0.0181402900000000, -0.0073095800000000, -0.0159395000000000 ] - [ 0.0181467900000000, -0.0073980900000000, 0.0160445500000000 ] - [ 0.0180422800000000, -0.0074866900000000, 0.0160692000000000 ] - [ 0.0181421100000000, -0.0073254500000000, 0.0159513800000000 ] - [ 0.0181546500000000, -0.0073335300000000, 0.0160202300000000 ] - [ 0.0181935600000000, 0.0071920100000000, 0.0158764300000000 ] - [ 0.0128234800000000, 0.0131197400000000, 0.0120437000000000 ] - [ 0.0181378500000000, 0.0073200600000000, 0.0159572200000000 ] - [ 0.0181016600000000, 0.0071900200000000, 0.0159223100000000 ] - [ -0.0181864200000000, 0.0070521500000000, -0.0161821500000000 ] - [ -0.0181316900000000, 0.0073275500000000, -0.0159472700000000 ] - [ -0.0181379400000000, 0.0073056600000000, -0.0160053200000000 ] - [ -0.0181411400000000, 0.0073231300000000, -0.0159460200000000 ] - [ -0.0151974400000000, -0.0158776100000000, 0.0535894700000000 ] - [ -0.0118167900000000, -0.0152161400000000, 0.0548322700000000 ] - [ -0.0141425500000000, -0.0154599800000000, 0.0533745800000000 ] - [ -0.0142150400000000, -0.0155113600000000, 0.0533643800000000 ] - [ 0.0141973300000000, -0.0155458700000000, -0.0533899900000000 ] - [ 0.0142135600000000, -0.0155466700000000, -0.0533793600000000 ] - [ 0.0141864700000000, -0.0154025400000000, -0.0533055400000000 ] - [ 0.0141798700000000, -0.0154614900000000, -0.0533682800000000 ] - [ 0.0173796100000000, 0.0217424700000000, -0.0530426600000000 ] - [ 0.0139943600000000, 0.0154166900000000, -0.0533106100000000 ] - [ 0.0141132400000000, 0.0168023900000000, -0.0535535300000000 ] - [ 0.0141850600000000, 0.0154724300000000, -0.0533963100000000 ] - [ -0.0141032300000000, 0.0154205100000000, 0.0533508000000000 ] - [ -0.0145152200000000, 0.0153043700000000, 0.0536138600000000 ] - [ -0.0142112200000000, 0.0154701900000000, 0.0533843500000000 ] - [ -0.0142720300000000, 0.0154655800000000, 0.0534121900000000 ] - [ -0.0061394300000000, -0.0174326600000000, 0.0159267600000000 ] - [ -0.0055012000000000, -0.0177079100000000, 0.0165886700000000 ] - [ -0.0061746500000000, -0.0174131400000000, 0.0158665100000000 ] - [ -0.0061659700000000, -0.0174081000000000, 0.0159081700000000 ] - [ 0.0067021200000000, -0.0157918700000000, -0.0196594900000000 ] - [ 0.0060487500000000, -0.0174930200000000, -0.0157545700000000 ] - [ 0.0061604800000000, -0.0173798300000000, -0.0158413400000000 ] - [ 0.0061834200000000, -0.0173975200000000, -0.0158729700000000 ] - [ 0.0066163000000000, 0.0157794700000000, -0.0145006300000000 ] - [ 0.0061651900000000, 0.0174773700000000, -0.0158945100000000 ] - [ 0.0061212300000000, 0.0175100500000000, -0.0160411300000000 ] - [ 0.0061846900000000, 0.0174179400000000, -0.0158814600000000 ] - [ -0.0062294400000000, 0.0173376700000000, 0.0159139000000000 ] - [ -0.0083674900000000, 0.0170425500000000, 0.0170163300000000 ] - [ -0.0061078000000000, 0.0174407000000000, 0.0159024300000000 ] - [ -0.0061066100000000, 0.0174918200000000, 0.0158652300000000 ] - [ -0.0945636900000000, 0.0271757300000000, -0.0773412600000000 ] - [ -0.0964412300000000, 0.0268793400000000, -0.0814982200000000 ] - [ -0.0957713000000000, 0.0271125600000000, -0.0811604500000000 ] - [ -0.0957564200000000, 0.0271199700000000, -0.0812129100000000 ] - [ 0.0959053900000000, 0.0269939700000000, 0.0813157900000000 ] - [ 0.0958526200000000, 0.0261019600000000, 0.0814785200000000 ] - [ 0.0957356900000000, 0.0271033500000000, 0.0812028400000000 ] - [ 0.0958346800000000, 0.0271723400000000, 0.0812261000000000 ] - [ 0.0955617300000000, -0.0270752800000000, 0.0810499200000000 ] - [ 0.0949400600000000, -0.0260669100000000, 0.0820802200000000 ] - [ 0.0956767300000000, -0.0271383800000000, 0.0811855000000000 ] - [ 0.0957444400000000, -0.0271605200000000, 0.0815442800000000 ] - [ -0.0960462800000000, -0.0256500700000000, -0.0799805100000000 ] - [ -0.0956869000000000, -0.0271529300000000, -0.0811695500000000 ] - [ -0.0959133500000000, -0.0270527700000000, -0.0812220800000000 ] - [ -0.0957396500000000, -0.0271098300000000, -0.0812081500000000 ] - [ 0.0532546900000000, -0.0061439800000000, -0.0251773900000000 ] - [ 0.0480059000000000, 0.0029229700000000, -0.0292159600000000 ] - [ 0.0528848700000000, -0.0068601800000000, -0.0252892100000000 ] - [ 0.0529358500000000, -0.0069054900000000, -0.0253852000000000 ] - [ -0.0521519900000000, -0.0065766200000000, 0.0256053600000000 ] - [ -0.0529186000000000, -0.0068613700000000, 0.0252251700000000 ] - [ -0.0529476100000000, -0.0068317200000000, 0.0252371900000000 ] - [ -0.0529191800000000, -0.0068290300000000, 0.0253121600000000 ] - [ -0.0582168200000000, 0.0237772000000000, 0.0309520000000000 ] - [ -0.0527319300000000, 0.0068734200000000, 0.0251676600000000 ] - [ -0.0530252400000000, 0.0066335000000000, 0.0252947800000000 ] - [ -0.0530035400000000, 0.0067764300000000, 0.0253654900000000 ] - [ 0.0529028900000000, 0.0070847700000000, -0.0252242000000000 ] - [ 0.0530258800000000, 0.0082800300000000, -0.0252992600000000 ] - [ 0.0529411900000000, 0.0068160400000000, -0.0254039600000000 ] - [ 0.0529783400000000, 0.0070092800000000, -0.0254058700000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0296316700000000, 0.0337864300000000, -0.0107935000000000 ] - [ -0.0180947700000000, -0.0073514900000000, -0.0158337600000000 ] - [ -0.0181460900000000, -0.0073970000000000, -0.0159157500000000 ] - [ -0.0181566200000000, -0.0073444100000000, -0.0159742300000000 ] - [ 0.0181510500000000, -0.0072555300000000, 0.0158710300000000 ] - [ 0.0182558100000000, -0.0071639300000000, 0.0158430900000000 ] - [ 0.0181545100000000, -0.0073288300000000, 0.0159646800000000 ] - [ 0.0181432600000000, -0.0073252400000000, 0.0159056600000000 ] - [ 0.0181039500000000, 0.0074604900000000, 0.0160384900000000 ] - [ 0.0233675400000000, 0.0016518200000000, 0.0198350700000000 ] - [ 0.0181594600000000, 0.0073372400000000, 0.0159626000000000 ] - [ 0.0181967300000000, 0.0074751300000000, 0.0160101200000000 ] - [ -0.0181139100000000, 0.0076097100000000, -0.0157349700000000 ] - [ -0.0181662000000000, 0.0073274500000000, -0.0159708800000000 ] - [ -0.0181590400000000, 0.0073435800000000, -0.0159014400000000 ] - [ -0.0181557000000000, 0.0073314000000000, -0.0159710700000000 ] - [ -0.0131834000000000, -0.0150515000000000, 0.0531379900000000 ] - [ -0.0165740600000000, -0.0157069300000000, 0.0519025100000000 ] - [ -0.0142454500000000, -0.0154788800000000, 0.0533556800000000 ] - [ -0.0141860200000000, -0.0154347900000000, 0.0533715900000000 ] - [ 0.0141914800000000, -0.0153906100000000, -0.0533410000000000 ] - [ 0.0141696800000000, -0.0153895800000000, -0.0533495600000000 ] - [ 0.0141923600000000, -0.0155325300000000, -0.0534182700000000 ] - [ 0.0142095000000000, -0.0154782600000000, -0.0533611700000000 ] - [ 0.0110752300000000, 0.0093306300000000, -0.0536650400000000 ] - [ 0.0143934400000000, 0.0155211800000000, -0.0534175800000000 ] - [ 0.0142704300000000, 0.0140819600000000, -0.0531586700000000 ] - [ 0.0141959800000000, 0.0154640600000000, -0.0533307500000000 ] - [ -0.0142839100000000, 0.0155160900000000, 0.0533757000000000 ] - [ -0.0138668300000000, 0.0156284400000000, 0.0531170400000000 ] - [ -0.0141751700000000, 0.0154678000000000, 0.0533428800000000 ] - [ -0.0141198200000000, 0.0154751100000000, 0.0533185500000000 ] - [ -0.0061894200000000, -0.0174033400000000, 0.0158359400000000 ] - [ -0.0068267100000000, -0.0171335200000000, 0.0151885300000000 ] - [ -0.0061579600000000, -0.0174186500000000, 0.0158914100000000 ] - [ -0.0061641800000000, -0.0174221200000000, 0.0158378000000000 ] - [ 0.0056342700000000, -0.0190410400000000, -0.0121182400000000 ] - [ 0.0062768700000000, -0.0173444800000000, -0.0160037400000000 ] - [ 0.0061759000000000, -0.0174536200000000, -0.0159248900000000 ] - [ 0.0061478200000000, -0.0174347500000000, -0.0158823600000000 ] - [ 0.0057026200000000, 0.0190553800000000, -0.0172465000000000 ] - [ 0.0061662200000000, 0.0173564600000000, -0.0158655600000000 ] - [ 0.0062096900000000, 0.0173248900000000, -0.0157237200000000 ] - [ 0.0061448300000000, 0.0174170700000000, -0.0158781000000000 ] - [ -0.0061009600000000, 0.0174947900000000, 0.0158433800000000 ] - [ -0.0039723600000000, 0.0177750500000000, 0.0147374400000000 ] - [ -0.0062225700000000, 0.0173940300000000, 0.0158536200000000 ] - [ -0.0062199800000000, 0.0173420900000000, 0.0158854800000000 ] - [ -0.0970174300000000, 0.0270589000000000, -0.0851391900000000 ] - [ -0.0951437800000000, 0.0273224300000000, -0.0809468100000000 ] - [ -0.0958014600000000, 0.0270790600000000, -0.0812981000000000 ] - [ -0.0958257500000000, 0.0270738700000000, -0.0812360200000000 ] - [ 0.0956809900000000, 0.0272100900000000, 0.0811358300000000 ] - [ 0.0957309200000000, 0.0280906000000000, 0.0809655600000000 ] - [ 0.0958469900000000, 0.0270913300000000, 0.0812457700000000 ] - [ 0.0957533500000000, 0.0270207100000000, 0.0812097500000000 ] - [ 0.0960233900000000, -0.0271197000000000, 0.0813999500000000 ] - [ 0.0966408900000000, -0.0281291500000000, 0.0803839200000000 ] - [ 0.0959101100000000, -0.0270588400000000, 0.0812638600000000 ] - [ 0.0958442200000000, -0.0270440900000000, 0.0808999500000000 ] - [ -0.0955357700000000, -0.0285389000000000, -0.0824562000000000 ] - [ -0.0958986400000000, -0.0270431400000000, -0.0812781500000000 ] - [ -0.0956662100000000, -0.0271468200000000, -0.0812347100000000 ] - [ -0.0958455700000000, -0.0270884700000000, -0.0812419000000000 ] - [ 0.0526337600000000, -0.0075194800000000, -0.0254864000000000 ] - [ 0.0579186300000000, -0.0166182100000000, -0.0213770300000000 ] - [ 0.0529979400000000, -0.0068011100000000, -0.0253644500000000 ] - [ 0.0529509700000000, -0.0067516100000000, -0.0252696600000000 ] - [ -0.0537354300000000, -0.0071018200000000, 0.0250248800000000 ] - [ -0.0529684200000000, -0.0068021900000000, 0.0254402900000000 ] - [ -0.0529282400000000, -0.0068306300000000, 0.0254054400000000 ] - [ -0.0529619600000000, -0.0068319100000000, 0.0253387300000000 ] - [ -0.0479829900000000, -0.0093644500000000, 0.0201109000000000 ] - [ -0.0531544800000000, 0.0067844000000000, 0.0254857000000000 ] - [ -0.0528501600000000, 0.0070249900000000, 0.0253581600000000 ] - [ -0.0528856400000000, 0.0068881700000000, 0.0253039400000000 ] - [ 0.0529772300000000, 0.0065789200000000, -0.0254270300000000 ] - [ 0.0528608200000000, 0.0053827700000000, -0.0253444900000000 ] - [ 0.0529455900000000, 0.0068463300000000, -0.0252579800000000 ] - [ 0.0529102700000000, 0.0066506900000000, -0.0252600300000000 ]- atom: 1 displacement: [ -0.0016538461817139, 0.0000000000000000, 0.0098622914582378 ] forces: - [ -0.0226176500000000, -0.0148171700000000, -0.0746000400000000 ] - [ -0.0179990400000000, -0.0074435700000000, -0.0161966900000000 ] - [ -0.0181509500000000, -0.0073587800000000, -0.0159075800000000 ] - [ -0.0181564000000000, -0.0073104000000000, -0.0159591100000000 ] - [ 0.0181868200000000, -0.0074124800000000, 0.0161192500000000 ] - [ 0.0180448900000000, -0.0074532000000000, 0.0164526000000000 ] - [ 0.0181521100000000, -0.0073228800000000, 0.0159652700000000 ] - [ 0.0181482100000000, -0.0073858500000000, 0.0161264300000000 ] - [ 0.0181539700000000, 0.0072379400000000, 0.0159526900000000 ] - [ 0.0202477700000000, 0.0043601800000000, 0.0162408700000000 ] - [ 0.0181394200000000, 0.0073283000000000, 0.0159402800000000 ] - [ 0.0181193700000000, 0.0072950700000000, 0.0159349900000000 ] - [ -0.0182431000000000, 0.0075420400000000, -0.0149896400000000 ] - [ -0.0181263500000000, 0.0073202900000000, -0.0158431800000000 ] - [ -0.0181241000000000, 0.0073801500000000, -0.0159011900000000 ] - [ -0.0181383400000000, 0.0073165600000000, -0.0159412800000000 ] - [ -0.0154448800000000, -0.0153459200000000, 0.0534544800000000 ] - [ -0.0099863700000000, -0.0148078200000000, 0.0539380100000000 ] - [ -0.0141594100000000, -0.0154522400000000, 0.0533320500000000 ] - [ -0.0142273600000000, -0.0154591700000000, 0.0533686000000000 ] - [ 0.0139651900000000, -0.0154239800000000, -0.0533979500000000 ] - [ 0.0144318000000000, -0.0153545700000000, -0.0532460000000000 ] - [ 0.0141595600000000, -0.0154004500000000, -0.0532808200000000 ] - [ 0.0141665200000000, -0.0154634800000000, -0.0533499200000000 ] - [ 0.0147113200000000, 0.0168744700000000, -0.0542316000000000 ] - [ 0.0140713400000000, 0.0153237000000000, -0.0533971900000000 ] - [ 0.0141723600000000, 0.0156156600000000, -0.0534881600000000 ] - [ 0.0141917800000000, 0.0154783900000000, -0.0533839300000000 ] - [ -0.0140929300000000, 0.0153367200000000, 0.0532859900000000 ] - [ -0.0143551700000000, 0.0156454600000000, 0.0537970200000000 ] - [ -0.0141665500000000, 0.0154643200000000, 0.0533832000000000 ] - [ -0.0142815800000000, 0.0155074600000000, 0.0534095700000000 ] - [ -0.0060317500000000, -0.0172604800000000, 0.0157399800000000 ] - [ -0.0058651500000000, -0.0191989400000000, 0.0171567700000000 ] - [ -0.0061715900000000, -0.0173994600000000, 0.0158662200000000 ] - [ -0.0061809500000000, -0.0173161100000000, 0.0158757000000000 ] - [ 0.0043252800000000, -0.0222181300000000, -0.0095445300000000 ] - [ 0.0061761100000000, -0.0174932700000000, -0.0155549200000000 ] - [ 0.0061270400000000, -0.0174219600000000, -0.0158572700000000 ] - [ 0.0061909100000000, -0.0173965600000000, -0.0158712900000000 ] - [ 0.0064917500000000, 0.0205858800000000, -0.0060946400000000 ] - [ 0.0062536600000000, 0.0174903200000000, -0.0159067200000000 ] - [ 0.0061232900000000, 0.0174279800000000, -0.0159887000000000 ] - [ 0.0061659500000000, 0.0174419900000000, -0.0158993200000000 ] - [ -0.0062806200000000, 0.0175578400000000, 0.0158101500000000 ] - [ -0.0105431300000000, 0.0194443600000000, 0.0185194900000000 ] - [ -0.0061506700000000, 0.0174385500000000, 0.0158892200000000 ] - [ -0.0061053000000000, 0.0174382800000000, 0.0159033400000000 ] - [ -0.0960726500000000, 0.0294254400000000, -0.0758819400000000 ] - [ -0.0963788500000000, 0.0268661300000000, -0.0815581500000000 ] - [ -0.0958078400000000, 0.0271385600000000, -0.0812482800000000 ] - [ -0.0957742700000000, 0.0271349200000000, -0.0812162700000000 ] - [ 0.0960935200000000, 0.0270176700000000, 0.0813208800000000 ] - [ 0.0952102400000000, 0.0275866800000000, 0.0816561400000000 ] - [ 0.0957442000000000, 0.0271216400000000, 0.0811919500000000 ] - [ 0.0958105400000000, 0.0271875300000000, 0.0812022100000000 ] - [ 0.0955175200000000, -0.0271572900000000, 0.0810761400000000 ] - [ 0.0950826300000000, -0.0260546100000000, 0.0817234900000000 ] - [ 0.0957284200000000, -0.0270485800000000, 0.0811813700000000 ] - [ 0.0961629800000000, -0.0272565100000000, 0.0815484200000000 ] - [ -0.0954427600000000, -0.0260099000000000, -0.0804893000000000 ] - [ -0.0957722000000000, -0.0271823400000000, -0.0812481600000000 ] - [ -0.0961193300000000, -0.0271391500000000, -0.0814046000000000 ] - [ -0.0957558400000000, -0.0271128000000000, -0.0812246700000000 ] - [ 0.0529102600000000, -0.0065055100000000, -0.0248096200000000 ] - [ 0.0622690200000000, -0.0077347400000000, -0.0016703500000000 ] - [ 0.0528884700000000, -0.0068820800000000, -0.0252514000000000 ] - [ 0.0529577800000000, -0.0068547000000000, -0.0252106600000000 ] - [ -0.0533189000000000, -0.0065460200000000, 0.0253533100000000 ] - [ -0.0532538100000000, -0.0071718400000000, 0.0249934700000000 ] - [ -0.0528308100000000, -0.0070357500000000, 0.0251000500000000 ] - [ -0.0529101200000000, -0.0068465900000000, 0.0252785600000000 ] - [ -0.0553914100000000, 0.0141496200000000, 0.0326864800000000 ] - [ -0.0529150500000000, 0.0070578800000000, 0.0256014000000000 ] - [ -0.0531901300000000, 0.0069918100000000, 0.0257062200000000 ] - [ -0.0529891800000000, 0.0067756400000000, 0.0254062700000000 ] - [ 0.0528326200000000, 0.0068633900000000, -0.0255627200000000 ] - [ 0.0534050900000000, 0.0048027500000000, -0.0268796500000000 ] - [ 0.0529559100000000, 0.0068065900000000, -0.0253736300000000 ] - [ 0.0530368300000000, 0.0066771000000000, -0.0256275000000000 ]- atom: 1 displacement: [ 0.0016538461817139, 0.0000000000000000, -0.0098622914582378 ] forces: - [ -0.0130712000000000, -0.0003589300000000, 0.0435579500000000 ] - [ -0.0182998600000000, -0.0072129900000000, -0.0157148200000000 ] - [ -0.0181408700000000, -0.0072897000000000, -0.0159873200000000 ] - [ -0.0181381000000000, -0.0073459200000000, -0.0159513600000000 ] - [ 0.0181086100000000, -0.0072424400000000, 0.0157945600000000 ] - [ 0.0182509000000000, -0.0071970400000000, 0.0154593300000000 ] - [ 0.0181417900000000, -0.0073344500000000, 0.0159498100000000 ] - [ 0.0181462600000000, -0.0072778200000000, 0.0157966000000000 ] - [ 0.0181401000000000, 0.0074177000000000, 0.0159628300000000 ] - [ 0.0160545600000000, 0.0102897000000000, 0.0156771700000000 ] - [ 0.0181559300000000, 0.0073333900000000, 0.0159802100000000 ] - [ 0.0181757400000000, 0.0073698700000000, 0.0160000400000000 ] - [ -0.0180576500000000, 0.0071220300000000, -0.0169249500000000 ] - [ -0.0181695300000000, 0.0073363700000000, -0.0160731100000000 ] - [ -0.0181696200000000, 0.0072751700000000, -0.0160052200000000 ] - [ -0.0181561800000000, 0.0073415900000000, -0.0159738300000000 ] - [ -0.0129252700000000, -0.0156017900000000, 0.0532803600000000 ] - [ -0.0184302700000000, -0.0161326200000000, 0.0528100000000000 ] - [ -0.0142348000000000, -0.0154903600000000, 0.0534010600000000 ] - [ -0.0141769200000000, -0.0154862000000000, 0.0533694500000000 ] - [ 0.0144326100000000, -0.0155153100000000, -0.0533375200000000 ] - [ 0.0139543400000000, -0.0155847800000000, -0.0534836100000000 ] - [ 0.0142269300000000, -0.0155393600000000, -0.0534460400000000 ] - [ 0.0142270000000000, -0.0154785900000000, -0.0533800000000000 ] - [ 0.0136608000000000, 0.0140337100000000, -0.0525117000000000 ] - [ 0.0143146200000000, 0.0156142000000000, -0.0533317600000000 ] - [ 0.0142057600000000, 0.0153294300000000, -0.0532382000000000 ] - [ 0.0141938400000000, 0.0154603300000000, -0.0533435300000000 ] - [ -0.0142971200000000, 0.0156003900000000, 0.0534422000000000 ] - [ -0.0140260600000000, 0.0152937500000000, 0.0529284600000000 ] - [ -0.0142268300000000, 0.0154766800000000, 0.0533460300000000 ] - [ -0.0141155900000000, 0.0154362700000000, 0.0533230700000000 ] - [ -0.0063042000000000, -0.0175733000000000, 0.0160222500000000 ] - [ -0.0064660800000000, -0.0156065900000000, 0.0145768200000000 ] - [ -0.0061655500000000, -0.0174271700000000, 0.0158895500000000 ] - [ -0.0061545400000000, -0.0175093200000000, 0.0158684900000000 ] - [ 0.0080385500000000, -0.0125039800000000, -0.0223239000000000 ] - [ 0.0061535600000000, -0.0173408700000000, -0.0162051400000000 ] - [ 0.0062163400000000, -0.0174027200000000, -0.0159034500000000 ] - [ 0.0061452500000000, -0.0174305000000000, -0.0158814700000000 ] - [ 0.0058484600000000, 0.0143579900000000, -0.0254177100000000 ] - [ 0.0060800400000000, 0.0173413000000000, -0.0158523900000000 ] - [ 0.0062103200000000, 0.0174072700000000, -0.0157811300000000 ] - [ 0.0061679200000000, 0.0173894900000000, -0.0158596000000000 ] - [ -0.0060512900000000, 0.0172728800000000, 0.0159464700000000 ] - [ -0.0018435400000000, 0.0154220000000000, 0.0132586400000000 ] - [ -0.0061823900000000, 0.0173921700000000, 0.0158644700000000 ] - [ -0.0062201700000000, 0.0173937400000000, 0.0158436700000000 ] - [ -0.0955154200000000, 0.0247245300000000, -0.0867010000000000 ] - [ -0.0952040900000000, 0.0273309800000000, -0.0808846000000000 ] - [ -0.0957650900000000, 0.0270445300000000, -0.0812087100000000 ] - [ -0.0958041600000000, 0.0270528600000000, -0.0812308800000000 ] - [ 0.0954866400000000, 0.0271809300000000, 0.0811277200000000 ] - [ 0.0963681900000000, 0.0265915700000000, 0.0807791900000000 ] - [ 0.0958350300000000, 0.0270668300000000, 0.0812555500000000 ] - [ 0.0957744300000000, 0.0269974400000000, 0.0812347200000000 ] - [ 0.0960665000000000, -0.0270381200000000, 0.0813742800000000 ] - [ 0.0964813500000000, -0.0281367100000000, 0.0807265800000000 ] - [ 0.0958575700000000, -0.0271444800000000, 0.0812680000000000 ] - [ 0.0954191100000000, -0.0269476900000000, 0.0809009100000000 ] - [ -0.0961368100000000, -0.0281924400000000, -0.0819557700000000 ] - [ -0.0958102600000000, -0.0270139100000000, -0.0812000900000000 ] - [ -0.0954622600000000, -0.0270636500000000, -0.0810456800000000 ] - [ -0.0958266800000000, -0.0270808500000000, -0.0812250100000000 ] - [ 0.0529792000000000, -0.0071481900000000, -0.0258552100000000 ] - [ 0.0431235400000000, -0.0058428100000000, -0.0500335500000000 ] - [ 0.0529953600000000, -0.0067793500000000, -0.0254013400000000 ] - [ 0.0529255000000000, -0.0068069100000000, -0.0254446400000000 ] - [ -0.0525680600000000, -0.0071372000000000, 0.0252828900000000 ] - [ -0.0526261100000000, -0.0064871600000000, 0.0256703500000000 ] - [ -0.0530475300000000, -0.0066276900000000, 0.0255396100000000 ] - [ -0.0529706600000000, -0.0068157200000000, 0.0253713900000000 ] - [ -0.0505447600000000, -0.0001735400000000, 0.0181531000000000 ] - [ -0.0529640200000000, 0.0066036400000000, 0.0250535900000000 ] - [ -0.0526997400000000, 0.0066685200000000, 0.0249529400000000 ] - [ -0.0528973500000000, 0.0068888400000000, 0.0252546100000000 ] - [ 0.0530499400000000, 0.0068000300000000, -0.0250871800000000 ] - [ 0.0524731600000000, 0.0088176400000000, -0.0237752800000000 ] - [ 0.0529292000000000, 0.0068572500000000, -0.0252824400000000 ] - [ 0.0528516800000000, 0.0069861400000000, -0.0250357500000000 ]- atom: 17 displacement: [ 0.0099990696384454, 0.0000000000000000, 0.0001364051521034 ] forces: - [ -0.0156214000000000, -0.0083166700000000, -0.0168001400000000 ] - [ -0.0120224800000000, -0.0049032000000000, -0.0106106800000000 ] - [ -0.0181503300000000, -0.0072680600000000, -0.0159171700000000 ] - [ -0.0182267500000000, -0.0073342900000000, -0.0159997200000000 ] - [ 0.0183753300000000, -0.0073234200000000, 0.0157571900000000 ] - [ 0.0181062600000000, -0.0073389200000000, 0.0161883100000000 ] - [ 0.0182226100000000, -0.0073218800000000, 0.0159390300000000 ] - [ 0.0181434600000000, -0.0073079200000000, 0.0159345600000000 ] - [ 0.0192238000000000, 0.0104769100000000, 0.0166544000000000 ] - [ 0.0182448000000000, 0.0071221300000000, 0.0158495100000000 ] - [ 0.0182852000000000, 0.0072452500000000, 0.0159669000000000 ] - [ 0.0181173700000000, 0.0073208000000000, 0.0159633100000000 ] - [ -0.0180522400000000, 0.0072321100000000, -0.0158472100000000 ] - [ -0.0182099600000000, 0.0076488100000000, -0.0161347500000000 ] - [ -0.0181385900000000, 0.0073373800000000, -0.0159254200000000 ] - [ -0.0182152700000000, 0.0073993100000000, -0.0160558500000000 ] - [ -0.0646517200000000, -0.0336752000000000, 0.0683955600000000 ] - [ -0.0132749600000000, -0.0151802400000000, 0.0531792600000000 ] - [ -0.0143449400000000, -0.0154530600000000, 0.0533383300000000 ] - [ -0.0140090100000000, -0.0153768300000000, 0.0533194800000000 ] - [ 0.0133577500000000, -0.0151746300000000, -0.0533231600000000 ] - [ 0.0170278400000000, -0.0164043600000000, -0.0537694000000000 ] - [ 0.0140158100000000, -0.0153989500000000, -0.0533258100000000 ] - [ 0.0143679200000000, -0.0154935900000000, -0.0533725700000000 ] - [ 0.0140141700000000, 0.0153695100000000, -0.0532584300000000 ] - [ 0.0145468200000000, 0.0159945900000000, -0.0532352300000000 ] - [ 0.0145360900000000, 0.0158306100000000, -0.0537350400000000 ] - [ 0.0141514500000000, 0.0154136600000000, -0.0532918200000000 ] - [ -0.0145049400000000, 0.0155994800000000, 0.0533497600000000 ] - [ -0.0139723500000000, 0.0153464900000000, 0.0533311100000000 ] - [ -0.0142002600000000, 0.0154342200000000, 0.0533438900000000 ] - [ -0.0141718800000000, 0.0154921100000000, 0.0533827200000000 ] - [ -0.0064117300000000, -0.0161502500000000, 0.0145878900000000 ] - [ -0.0051968900000000, -0.0183272900000000, 0.0162397400000000 ] - [ -0.0061428800000000, -0.0174699700000000, 0.0158781200000000 ] - [ -0.0061466000000000, -0.0173989500000000, 0.0158653200000000 ] - [ 0.0084199400000000, -0.0177971700000000, -0.0142971800000000 ] - [ 0.0096135500000000, -0.0158500600000000, -0.0168307300000000 ] - [ 0.0061991100000000, -0.0172722600000000, -0.0158177900000000 ] - [ 0.0060699000000000, -0.0174878700000000, -0.0158995200000000 ] - [ 0.0062775000000000, 0.0174981000000000, -0.0159506100000000 ] - [ 0.0059966400000000, 0.0173569800000000, -0.0158912400000000 ] - [ 0.0061574300000000, 0.0175024200000000, -0.0159258800000000 ] - [ 0.0061153900000000, 0.0173897400000000, -0.0158977400000000 ] - [ -0.0062954300000000, 0.0175983800000000, 0.0161074400000000 ] - [ -0.0060908700000000, 0.0173602300000000, 0.0158439700000000 ] - [ -0.0060974300000000, 0.0173924600000000, 0.0158398000000000 ] - [ -0.0061024900000000, 0.0175423000000000, 0.0158701000000000 ] - [ -0.0982954100000000, 0.0284406400000000, -0.0818610700000000 ] - [ -0.0965298800000000, 0.0264369500000000, -0.0828235800000000 ] - [ -0.0956552100000000, 0.0271802800000000, -0.0811848100000000 ] - [ -0.0960563700000000, 0.0269914200000000, -0.0813297200000000 ] - [ 0.1000516800000000, 0.0259230900000000, 0.0764753600000000 ] - [ 0.0967965000000000, 0.0259009200000000, 0.0825220500000000 ] - [ 0.0960008800000000, 0.0270523200000000, 0.0813088800000000 ] - [ 0.0956738800000000, 0.0271114000000000, 0.0811927100000000 ] - [ 0.0960141300000000, -0.0270811700000000, 0.0813753800000000 ] - [ 0.0953966500000000, -0.0271492300000000, 0.0810700000000000 ] - [ 0.0961833500000000, -0.0270050000000000, 0.0815313700000000 ] - [ 0.0956195000000000, -0.0271311200000000, 0.0811325100000000 ] - [ -0.0955188700000000, -0.0272001900000000, -0.0812039700000000 ] - [ -0.0959251500000000, -0.0269450200000000, -0.0811077700000000 ] - [ -0.0956913900000000, -0.0271121900000000, -0.0811613200000000 ] - [ -0.0958554800000000, -0.0270245100000000, -0.0814498400000000 ] - [ 0.0816334000000000, 0.0059379700000000, -0.0373318100000000 ] - [ 0.0511193700000000, -0.0065715500000000, -0.0244778600000000 ] - [ 0.0532541400000000, -0.0070432100000000, -0.0256716300000000 ] - [ 0.0527485600000000, -0.0068938900000000, -0.0251677200000000 ] - [ -0.0517103000000000, -0.0064974300000000, 0.0232814500000000 ] - [ -0.0530629800000000, -0.0067328400000000, 0.0253301300000000 ] - [ -0.0528746500000000, -0.0068511000000000, 0.0251016400000000 ] - [ -0.0530647400000000, -0.0068040900000000, 0.0255051500000000 ] - [ -0.0529102500000000, 0.0072187300000000, 0.0257787900000000 ] - [ -0.0524022200000000, 0.0063229300000000, 0.0239749700000000 ] - [ -0.0531319900000000, 0.0066009400000000, 0.0256027700000000 ] - [ -0.0527955500000000, 0.0068472500000000, 0.0255527800000000 ] - [ 0.0531216900000000, 0.0065341300000000, -0.0250446000000000 ] - [ 0.0527795500000000, 0.0071436900000000, -0.0254564900000000 ] - [ 0.0528171000000000, 0.0067290900000000, -0.0250605100000000 ] - [ 0.0529353600000000, 0.0067918000000000, -0.0254158700000000 ]- atom: 17 displacement: [ -0.0099990696384454, 0.0000000000000000, -0.0001364051521034 ] forces: - [ -0.0207489200000000, -0.0063157000000000, -0.0150945400000000 ] - [ -0.0241500300000000, -0.0097080600000000, -0.0212160500000000 ] - [ -0.0181502700000000, -0.0073811600000000, -0.0159877000000000 ] - [ -0.0180733800000000, -0.0073186100000000, -0.0159116800000000 ] - [ 0.0179206500000000, -0.0073276000000000, 0.0161480300000000 ] - [ 0.0181954900000000, -0.0073099000000000, 0.0157135700000000 ] - [ 0.0180790900000000, -0.0073279600000000, 0.0159732300000000 ] - [ 0.0181580700000000, -0.0073458300000000, 0.0159821300000000 ] - [ 0.0170699200000000, 0.0041866000000000, 0.0152522600000000 ] - [ 0.0180546200000000, 0.0075271100000000, 0.0160571200000000 ] - [ 0.0180080600000000, 0.0074159000000000, 0.0159456800000000 ] - [ 0.0181835400000000, 0.0073360200000000, 0.0159572800000000 ] - [ -0.0182514300000000, 0.0074229700000000, -0.0160700200000000 ] - [ -0.0180919000000000, 0.0070061400000000, -0.0157773700000000 ] - [ -0.0181629400000000, 0.0073129600000000, -0.0159841600000000 ] - [ -0.0180872100000000, 0.0072524600000000, -0.0158575200000000 ] - [ 0.0351118000000000, 0.0019781000000000, 0.0390939400000000 ] - [ -0.0151275000000000, -0.0157616200000000, 0.0535569800000000 ] - [ -0.0140583900000000, -0.0154865200000000, 0.0533987600000000 ] - [ -0.0144030100000000, -0.0155666600000000, 0.0534190100000000 ] - [ 0.0150531700000000, -0.0157677900000000, -0.0534152300000000 ] - [ 0.0113530400000000, -0.0145300500000000, -0.0529614400000000 ] - [ 0.0143849500000000, -0.0155403600000000, -0.0534078100000000 ] - [ 0.0140308600000000, -0.0154457100000000, -0.0533614900000000 ] - [ 0.0143970800000000, 0.0155769800000000, -0.0534816600000000 ] - [ 0.0138490100000000, 0.0149462700000000, -0.0534983700000000 ] - [ 0.0138520200000000, 0.0150941900000000, -0.0529867800000000 ] - [ 0.0142482000000000, 0.0155271700000000, -0.0534452000000000 ] - [ -0.0138972700000000, 0.0153416900000000, 0.0533842400000000 ] - [ -0.0144289400000000, 0.0155929200000000, 0.0534019500000000 ] - [ -0.0141976000000000, 0.0155046400000000, 0.0533898400000000 ] - [ -0.0142350700000000, 0.0154491200000000, 0.0533531200000000 ] - [ -0.0059367300000000, -0.0186845000000000, 0.0171598900000000 ] - [ -0.0071425200000000, -0.0164981400000000, 0.0155097300000000 ] - [ -0.0061903900000000, -0.0173672200000000, 0.0158675400000000 ] - [ -0.0061849700000000, -0.0174349900000000, 0.0158770300000000 ] - [ 0.0038884600000000, -0.0170241400000000, -0.0174639200000000 ] - [ 0.0027328800000000, -0.0189870900000000, -0.0149099300000000 ] - [ 0.0061346700000000, -0.0175644200000000, -0.0159346900000000 ] - [ 0.0062620600000000, -0.0173487600000000, -0.0158504500000000 ] - [ 0.0060530600000000, 0.0173349800000000, -0.0157899800000000 ] - [ 0.0063353200000000, 0.0174759400000000, -0.0158600800000000 ] - [ 0.0061733900000000, 0.0173336900000000, -0.0158248200000000 ] - [ 0.0062146800000000, 0.0174461000000000, -0.0158494900000000 ] - [ -0.0060489100000000, 0.0172254900000000, 0.0156260100000000 ] - [ -0.0062455400000000, 0.0174770600000000, 0.0159074000000000 ] - [ -0.0062352300000000, 0.0174436100000000, 0.0159088200000000 ] - [ -0.0062274400000000, 0.0172919600000000, 0.0158757100000000 ] - [ -0.0933027000000000, 0.0257085000000000, -0.0805861500000000 ] - [ -0.0950334800000000, 0.0277297500000000, -0.0796280400000000 ] - [ -0.0959246900000000, 0.0269928600000000, -0.0812664100000000 ] - [ -0.0955197700000000, 0.0271851000000000, -0.0811191600000000 ] - [ 0.0915380300000000, 0.0282221500000000, 0.0859029200000000 ] - [ 0.0947225700000000, 0.0282928000000000, 0.0798746200000000 ] - [ 0.0955789800000000, 0.0271233700000000, 0.0811336000000000 ] - [ 0.0959105900000000, 0.0270637500000000, 0.0812485300000000 ] - [ 0.0955643700000000, -0.0270917100000000, 0.0810686000000000 ] - [ 0.0961841500000000, -0.0270252500000000, 0.0813808400000000 ] - [ 0.0953904600000000, -0.0271732400000000, 0.0809230700000000 ] - [ 0.0959680900000000, -0.0270461900000000, 0.0813120900000000 ] - [ -0.0960657300000000, -0.0269745000000000, -0.0812364000000000 ] - [ -0.0956532400000000, -0.0272319800000000, -0.0813356200000000 ] - [ -0.0958907200000000, -0.0270652400000000, -0.0812890000000000 ] - [ -0.0957218400000000, -0.0271507000000000, -0.0809920000000000 ] - [ 0.0254762300000000, -0.0188505800000000, -0.0139950500000000 ] - [ 0.0547666100000000, -0.0070825100000000, -0.0261794300000000 ] - [ 0.0526360000000000, -0.0066097300000000, -0.0249811400000000 ] - [ 0.0531418400000000, -0.0067559400000000, -0.0254757100000000 ] - [ -0.0542062600000000, -0.0071610400000000, 0.0273768900000000 ] - [ -0.0527924800000000, -0.0069160900000000, 0.0252790100000000 ] - [ -0.0530112600000000, -0.0067999300000000, 0.0255354400000000 ] - [ -0.0528167800000000, -0.0068460500000000, 0.0251326600000000 ] - [ -0.0529864200000000, 0.0064253400000000, 0.0248614300000000 ] - [ -0.0534733900000000, 0.0073272000000000, 0.0266737800000000 ] - [ -0.0527556700000000, 0.0070525900000000, 0.0250363100000000 ] - [ -0.0530892700000000, 0.0068003200000000, 0.0251032700000000 ] - [ 0.0527684200000000, 0.0071170900000000, -0.0255883600000000 ] - [ 0.0531068100000000, 0.0065025200000000, -0.0251797100000000 ] - [ 0.0530647500000000, 0.0069218800000000, -0.0255793400000000 ] - [ 0.0529573300000000, 0.0068582100000000, -0.0252304200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0185218500000000, -0.0077360200000000, -0.0158967800000000 ] - [ -0.0165846800000000, -0.0070776900000000, -0.0150301900000000 ] - [ -0.0181513400000000, -0.0073085700000000, -0.0159370600000000 ] - [ -0.0182074300000000, -0.0073572000000000, -0.0159550300000000 ] - [ 0.0182251700000000, -0.0073983000000000, 0.0159250400000000 ] - [ 0.0181384100000000, -0.0073959300000000, 0.0158376600000000 ] - [ 0.0182335800000000, -0.0072577000000000, 0.0159047000000000 ] - [ 0.0181504900000000, -0.0073134300000000, 0.0159556900000000 ] - [ 0.0212562300000000, 0.0135842500000000, 0.0179271500000000 ] - [ 0.0181661700000000, 0.0072672100000000, 0.0158130000000000 ] - [ 0.0175829800000000, 0.0086576900000000, 0.0160121200000000 ] - [ 0.0181393300000000, 0.0073265600000000, 0.0159736000000000 ] - [ -0.0181376500000000, 0.0072724500000000, -0.0158273800000000 ] - [ -0.0180198600000000, 0.0071605900000000, -0.0161187800000000 ] - [ -0.0181594200000000, 0.0073198300000000, -0.0159529900000000 ] - [ -0.0181734900000000, 0.0073152800000000, -0.0159996400000000 ] - [ -0.0321897500000000, -0.0337601700000000, 0.0552118600000000 ] - [ -0.0139051800000000, -0.0153268200000000, 0.0532754400000000 ] - [ -0.0141828600000000, -0.0155318200000000, 0.0533333100000000 ] - [ -0.0141065100000000, -0.0154461700000000, 0.0533539500000000 ] - [ 0.0139036100000000, -0.0154355600000000, -0.0534189700000000 ] - [ 0.0151361400000000, -0.0158992600000000, -0.0533151400000000 ] - [ 0.0141257000000000, -0.0154307300000000, -0.0533487500000000 ] - [ 0.0142226900000000, -0.0154680100000000, -0.0533666700000000 ] - [ 0.0140995200000000, 0.0153041700000000, -0.0534318500000000 ] - [ 0.0147228800000000, 0.0155966800000000, -0.0531490200000000 ] - [ 0.0145628200000000, 0.0158694900000000, -0.0536606800000000 ] - [ 0.0141420600000000, 0.0154711400000000, -0.0533731700000000 ] - [ -0.0143282800000000, 0.0154299600000000, 0.0533821500000000 ] - [ -0.0140731300000000, 0.0154216800000000, 0.0533594000000000 ] - [ -0.0141640900000000, 0.0153777400000000, 0.0533394600000000 ] - [ -0.0142211900000000, 0.0154772400000000, 0.0533605300000000 ] - [ -0.0055304600000000, -0.0160972700000000, 0.0144926700000000 ] - [ -0.0060352500000000, -0.0176828000000000, 0.0156719000000000 ] - [ -0.0061956400000000, -0.0174498700000000, 0.0159219200000000 ] - [ -0.0061532400000000, -0.0174006700000000, 0.0158675400000000 ] - [ 0.0049422900000000, -0.0163755500000000, -0.0170100000000000 ] - [ 0.0064468600000000, -0.0168992000000000, -0.0164169500000000 ] - [ 0.0061570100000000, -0.0174651800000000, -0.0158758600000000 ] - [ 0.0061473900000000, -0.0174878300000000, -0.0159337100000000 ] - [ 0.0062323200000000, 0.0174436500000000, -0.0158707400000000 ] - [ 0.0062069200000000, 0.0173587500000000, -0.0157647600000000 ] - [ 0.0061556800000000, 0.0174641400000000, -0.0158933500000000 ] - [ 0.0061242400000000, 0.0174357400000000, -0.0159388500000000 ] - [ -0.0058625600000000, 0.0179880700000000, 0.0169392800000000 ] - [ -0.0061244300000000, 0.0174282000000000, 0.0159210900000000 ] - [ -0.0061323800000000, 0.0174142800000000, 0.0159105300000000 ] - [ -0.0061187900000000, 0.0174786600000000, 0.0158685400000000 ] - [ -0.0955724200000000, 0.0277706000000000, -0.0809216100000000 ] - [ -0.0952890000000000, 0.0269350200000000, -0.0813740600000000 ] - [ -0.0957411600000000, 0.0270993200000000, -0.0812091000000000 ] - [ -0.0959522400000000, 0.0270289700000000, -0.0812444300000000 ] - [ 0.0937912200000000, 0.0256388400000000, 0.0823139400000000 ] - [ 0.0961538000000000, 0.0267262500000000, 0.0815093600000000 ] - [ 0.0959193800000000, 0.0270849500000000, 0.0813841300000000 ] - [ 0.0957387600000000, 0.0270959600000000, 0.0811986400000000 ] - [ 0.0957484300000000, -0.0272197100000000, 0.0812976900000000 ] - [ 0.0954814000000000, -0.0271627300000000, 0.0810739300000000 ] - [ 0.0959116700000000, -0.0272511000000000, 0.0814474700000000 ] - [ 0.0957596900000000, -0.0271054500000000, 0.0812334700000000 ] - [ -0.0956444700000000, -0.0271905500000000, -0.0811939800000000 ] - [ -0.0958382900000000, -0.0269791500000000, -0.0812407600000000 ] - [ -0.0958034500000000, -0.0270977000000000, -0.0811864200000000 ] - [ -0.0956615800000000, -0.0269980000000000, -0.0813120800000000 ] - [ 0.0672535100000000, 0.0010977900000000, -0.0281821800000000 ] - [ 0.0533446100000000, -0.0067425100000000, -0.0251572000000000 ] - [ 0.0529830100000000, -0.0067019800000000, -0.0257320200000000 ] - [ 0.0528513700000000, -0.0068681700000000, -0.0252696300000000 ] - [ -0.0529271900000000, -0.0061436600000000, 0.0251017800000000 ] - [ -0.0539778100000000, -0.0059953800000000, 0.0252469700000000 ] - [ -0.0528839000000000, -0.0069033400000000, 0.0252172700000000 ] - [ -0.0529346800000000, -0.0068563200000000, 0.0254322800000000 ] - [ -0.0528996300000000, 0.0069945000000000, 0.0256641300000000 ] - [ -0.0532630900000000, 0.0067038000000000, 0.0238368300000000 ] - [ -0.0530371100000000, 0.0067138800000000, 0.0254351200000000 ] - [ -0.0528152100000000, 0.0067786800000000, 0.0255113000000000 ] - [ 0.0530380900000000, 0.0070284200000000, -0.0249241300000000 ] - [ 0.0528007700000000, 0.0069222900000000, -0.0253607100000000 ] - [ 0.0525674300000000, 0.0069061400000000, -0.0253192100000000 ] - [ 0.0529571200000000, 0.0068286300000000, -0.0253490000000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0177802800000000, -0.0069125100000000, -0.0160298900000000 ] - [ -0.0197231400000000, -0.0075764100000000, -0.0168987300000000 ] - [ -0.0181536700000000, -0.0073316700000000, -0.0159743200000000 ] - [ -0.0180977200000000, -0.0072865300000000, -0.0159607000000000 ] - [ 0.0180779000000000, -0.0072457500000000, 0.0159967400000000 ] - [ 0.0181675900000000, -0.0072451900000000, 0.0160760500000000 ] - [ 0.0180694400000000, -0.0073912200000000, 0.0160162500000000 ] - [ 0.0181534500000000, -0.0073370400000000, 0.0159667800000000 ] - [ 0.0151252400000000, 0.0011883700000000, 0.0140217600000000 ] - [ 0.0181395600000000, 0.0073761100000000, 0.0161031600000000 ] - [ 0.0187456000000000, 0.0059431800000000, 0.0159171600000000 ] - [ 0.0181673900000000, 0.0073225400000000, 0.0159574000000000 ] - [ -0.0181697100000000, 0.0073766700000000, -0.0160994500000000 ] - [ -0.0182868200000000, 0.0074822700000000, -0.0158027000000000 ] - [ -0.0181433600000000, 0.0073263400000000, -0.0159625200000000 ] - [ -0.0181296700000000, 0.0073315100000000, -0.0159189500000000 ] - [ 0.0035171700000000, 0.0027415700000000, 0.0515228200000000 ] - [ -0.0144727500000000, -0.0156013900000000, 0.0534484300000000 ] - [ -0.0142023000000000, -0.0154004200000000, 0.0533961400000000 ] - [ -0.0142826100000000, -0.0154868000000000, 0.0533752300000000 ] - [ 0.0144814000000000, -0.0154967200000000, -0.0533104900000000 ] - [ 0.0132410000000000, -0.0150242500000000, -0.0534007800000000 ] - [ 0.0142574600000000, -0.0155011100000000, -0.0533764900000000 ] - [ 0.0141643300000000, -0.0154649700000000, -0.0533598200000000 ] - [ 0.0142871300000000, 0.0156249900000000, -0.0532963800000000 ] - [ 0.0136667600000000, 0.0153344500000000, -0.0535755900000000 ] - [ 0.0137995900000000, 0.0150424600000000, -0.0530507700000000 ] - [ 0.0142362500000000, 0.0154572900000000, -0.0533524000000000 ] - [ -0.0140512600000000, 0.0154971800000000, 0.0533416600000000 ] - [ -0.0143009500000000, 0.0155040800000000, 0.0533619000000000 ] - [ -0.0142228200000000, 0.0155548800000000, 0.0533858200000000 ] - [ -0.0141657600000000, 0.0154554900000000, 0.0533673800000000 ] - [ -0.0067798200000000, -0.0187338600000000, 0.0172437700000000 ] - [ -0.0062882200000000, -0.0171609900000000, 0.0160852000000000 ] - [ -0.0061275000000000, -0.0173915000000000, 0.0158350500000000 ] - [ -0.0061693500000000, -0.0174430600000000, 0.0158851000000000 ] - [ 0.0073551900000000, -0.0184486300000000, -0.0147666000000000 ] - [ 0.0058397100000000, -0.0179584600000000, -0.0153303600000000 ] - [ 0.0061686200000000, -0.0173783900000000, -0.0158825500000000 ] - [ 0.0061747800000000, -0.0173566800000000, -0.0158212000000000 ] - [ 0.0060837600000000, 0.0174046800000000, -0.0158833800000000 ] - [ 0.0061162600000000, 0.0174863000000000, -0.0159910400000000 ] - [ 0.0061655000000000, 0.0173839200000000, -0.0158718000000000 ] - [ 0.0061985400000000, 0.0174106800000000, -0.0158219300000000 ] - [ -0.0064576900000000, 0.0168565000000000, 0.0148301800000000 ] - [ -0.0061941200000000, 0.0174223200000000, 0.0158440600000000 ] - [ -0.0061868300000000, 0.0174320400000000, 0.0158432600000000 ] - [ -0.0061988900000000, 0.0173672900000000, 0.0158838400000000 ] - [ -0.0959975400000000, 0.0264355800000000, -0.0814982100000000 ] - [ -0.0963003800000000, 0.0272581900000000, -0.0810774100000000 ] - [ -0.0958436300000000, 0.0270970100000000, -0.0812426300000000 ] - [ -0.0956350400000000, 0.0271695000000000, -0.0812044300000000 ] - [ 0.0977721100000000, 0.0285701600000000, 0.0801494000000000 ] - [ 0.0954241000000000, 0.0274792800000000, 0.0809291300000000 ] - [ 0.0956693200000000, 0.0271130200000000, 0.0810627500000000 ] - [ 0.0958499700000000, 0.0271014300000000, 0.0812466800000000 ] - [ 0.0958364500000000, -0.0269811900000000, 0.0811567100000000 ] - [ 0.0961049500000000, -0.0270408800000000, 0.0813788600000000 ] - [ 0.0956787000000000, -0.0269513000000000, 0.0810040900000000 ] - [ 0.0958339900000000, -0.0270977300000000, 0.0812132800000000 ] - [ -0.0959486000000000, -0.0270145700000000, -0.0812523100000000 ] - [ -0.0957538800000000, -0.0272218100000000, -0.0812096300000000 ] - [ -0.0957836100000000, -0.0271044700000000, -0.0812677400000000 ] - [ -0.0959294400000000, -0.0272042600000000, -0.0811386100000000 ] - [ 0.0388926400000000, -0.0147266000000000, -0.0225220700000000 ] - [ 0.0525414700000000, -0.0069175300000000, -0.0254877300000000 ] - [ 0.0529065500000000, -0.0069596800000000, -0.0249171500000000 ] - [ 0.0530353700000000, -0.0067919200000000, -0.0253819000000000 ] - [ -0.0529653100000000, -0.0075158100000000, 0.0255522400000000 ] - [ -0.0518961400000000, -0.0076752300000000, 0.0253923100000000 ] - [ -0.0529960800000000, -0.0067564200000000, 0.0254248900000000 ] - [ -0.0529520400000000, -0.0068032500000000, 0.0252199300000000 ] - [ -0.0529943100000000, 0.0066623700000000, 0.0249953300000000 ] - [ -0.0526268800000000, 0.0069518000000000, 0.0268037400000000 ] - [ -0.0528496300000000, 0.0069458000000000, 0.0252196200000000 ] - [ -0.0530743100000000, 0.0068786700000000, 0.0251423100000000 ] - [ 0.0528480700000000, 0.0066340400000000, -0.0257232000000000 ] - [ 0.0530824600000000, 0.0067362000000000, -0.0252876700000000 ] - [ 0.0533235800000000, 0.0067507000000000, -0.0253364800000000 ] - [ 0.0529326900000000, 0.0068293600000000, -0.0253103800000000 ]- atom: 17 displacement: [ -0.0016538461817139, 0.0000000000000000, 0.0098622914582378 ] forces: - [ -0.0193332100000000, -0.0069277200000000, -0.0158555600000000 ] - [ -0.0164169200000000, -0.0062766000000000, -0.0158188800000000 ] - [ -0.0181295300000000, -0.0073218700000000, -0.0159927800000000 ] - [ -0.0181457400000000, -0.0073269300000000, -0.0159530400000000 ] - [ 0.0178587600000000, -0.0073001700000000, 0.0159204400000000 ] - [ 0.0181552700000000, -0.0073064800000000, 0.0160382400000000 ] - [ 0.0180824200000000, -0.0073821200000000, 0.0160372300000000 ] - [ 0.0181542400000000, -0.0073278300000000, 0.0159790200000000 ] - [ 0.0192578800000000, 0.0071030400000000, 0.0152008100000000 ] - [ 0.0181368800000000, 0.0074062200000000, 0.0159439900000000 ] - [ 0.0182485200000000, 0.0071481600000000, 0.0158552800000000 ] - [ 0.0181523700000000, 0.0072945700000000, 0.0159424600000000 ] - [ -0.0181084600000000, 0.0073552200000000, -0.0160495800000000 ] - [ -0.0181319700000000, 0.0070205500000000, -0.0154889200000000 ] - [ -0.0181373900000000, 0.0073040000000000, -0.0159412100000000 ] - [ -0.0180937900000000, 0.0072673600000000, -0.0158907300000000 ] - [ 0.0086147000000000, -0.0108068000000000, 0.0238802400000000 ] - [ -0.0145195000000000, -0.0155986800000000, 0.0532282400000000 ] - [ -0.0141913400000000, -0.0155012200000000, 0.0533916100000000 ] - [ -0.0142711100000000, -0.0154949500000000, 0.0533649500000000 ] - [ 0.0143814400000000, -0.0154634800000000, -0.0539130300000000 ] - [ 0.0133068700000000, -0.0153521400000000, -0.0524124200000000 ] - [ 0.0142574900000000, -0.0154937500000000, -0.0533610100000000 ] - [ 0.0141534100000000, -0.0154607800000000, -0.0533196200000000 ] - [ 0.0143244500000000, 0.0154169800000000, -0.0534132700000000 ] - [ 0.0142557300000000, 0.0155903900000000, -0.0533093800000000 ] - [ 0.0137443500000000, 0.0150981700000000, -0.0530092900000000 ] - [ 0.0142656700000000, 0.0154661900000000, -0.0533859500000000 ] - [ -0.0141510500000000, 0.0154253300000000, 0.0534884900000000 ] - [ -0.0142513800000000, 0.0154870100000000, 0.0533701400000000 ] - [ -0.0142087100000000, 0.0154987800000000, 0.0532528400000000 ] - [ -0.0141799400000000, 0.0154694100000000, 0.0534092300000000 ] - [ -0.0068678900000000, -0.0193797000000000, 0.0174251200000000 ] - [ -0.0063295000000000, -0.0170591000000000, 0.0158155400000000 ] - [ -0.0061560100000000, -0.0174265200000000, 0.0159162900000000 ] - [ -0.0061774600000000, -0.0174221500000000, 0.0158631200000000 ] - [ 0.0061386600000000, -0.0183036100000000, -0.0156878600000000 ] - [ 0.0033120600000000, -0.0195301300000000, -0.0155795400000000 ] - [ 0.0061152500000000, -0.0174114600000000, -0.0158817800000000 ] - [ 0.0062301400000000, -0.0173228800000000, -0.0158305500000000 ] - [ 0.0061016700000000, 0.0174028600000000, -0.0159041700000000 ] - [ 0.0062731000000000, 0.0174140300000000, -0.0159780500000000 ] - [ 0.0061506200000000, 0.0173781200000000, -0.0158487200000000 ] - [ 0.0062140700000000, 0.0174062000000000, -0.0158174200000000 ] - [ -0.0052609300000000, 0.0189329700000000, 0.0181789600000000 ] - [ -0.0061640200000000, 0.0175259900000000, 0.0159038400000000 ] - [ -0.0061930800000000, 0.0174572300000000, 0.0159043000000000 ] - [ -0.0062127400000000, 0.0173621600000000, 0.0158956900000000 ] - [ -0.0921154900000000, 0.0284849900000000, -0.0781846300000000 ] - [ -0.0959615800000000, 0.0273198300000000, -0.0802195200000000 ] - [ -0.0958189000000000, 0.0270796500000000, -0.0812170000000000 ] - [ -0.0956934000000000, 0.0271918100000000, -0.0811677400000000 ] - [ 0.0883250000000000, 0.0278438100000000, 0.0874455800000000 ] - [ 0.0962198800000000, 0.0270377000000000, 0.0806262900000000 ] - [ 0.0957308400000000, 0.0270954200000000, 0.0811649300000000 ] - [ 0.0958001000000000, 0.0271018500000000, 0.0812340800000000 ] - [ 0.0956017700000000, -0.0271827100000000, 0.0812984900000000 ] - [ 0.0957865300000000, -0.0270908000000000, 0.0812149600000000 ] - [ 0.0956499700000000, -0.0269103200000000, 0.0808919300000000 ] - [ 0.0957935700000000, -0.0271002400000000, 0.0812713400000000 ] - [ -0.0958443400000000, -0.0270755200000000, -0.0811844400000000 ] - [ -0.0955778600000000, -0.0268047600000000, -0.0813023900000000 ] - [ -0.0957562900000000, -0.0270918600000000, -0.0812235300000000 ] - [ -0.0959239700000000, -0.0272080800000000, -0.0811311200000000 ] - [ 0.0353865500000000, -0.0112887100000000, -0.0098018000000000 ] - [ 0.0532705700000000, -0.0068698100000000, -0.0246981000000000 ] - [ 0.0527173000000000, -0.0067101300000000, -0.0249357200000000 ] - [ 0.0530123800000000, -0.0067967600000000, -0.0253264200000000 ] - [ -0.0527467600000000, -0.0067067900000000, 0.0256788800000000 ] - [ -0.0522004100000000, -0.0066489100000000, 0.0245819800000000 ] - [ -0.0529229200000000, -0.0067752200000000, 0.0253596900000000 ] - [ -0.0529118200000000, -0.0067827300000000, 0.0251475500000000 ] - [ -0.0530034000000000, 0.0065898700000000, 0.0252104500000000 ] - [ -0.0532260000000000, 0.0059178200000000, 0.0250685200000000 ] - [ -0.0526454500000000, 0.0069929000000000, 0.0251505800000000 ] - [ -0.0531805500000000, 0.0069953000000000, 0.0251009200000000 ] - [ 0.0526848500000000, 0.0070575100000000, -0.0255365400000000 ] - [ 0.0530807000000000, 0.0068040200000000, -0.0253467800000000 ] - [ 0.0532674700000000, 0.0066666400000000, -0.0253546400000000 ] - [ 0.0529472900000000, 0.0068303500000000, -0.0253791100000000 ]- atom: 17 displacement: [ 0.0016538461817139, 0.0000000000000000, -0.0098622914582378 ] forces: - [ -0.0169972700000000, -0.0077079200000000, -0.0160641200000000 ] - [ -0.0198860800000000, -0.0083757200000000, -0.0161137100000000 ] - [ -0.0181731200000000, -0.0073211800000000, -0.0159170300000000 ] - [ -0.0181581800000000, -0.0073199900000000, -0.0159648700000000 ] - [ 0.0184481500000000, -0.0073483200000000, 0.0159972900000000 ] - [ 0.0181471700000000, -0.0073368000000000, 0.0158777600000000 ] - [ 0.0182177600000000, -0.0072682200000000, 0.0158829900000000 ] - [ 0.0181479600000000, -0.0073237300000000, 0.0159445100000000 ] - [ 0.0170232600000000, 0.0075185700000000, 0.0167165100000000 ] - [ 0.0181682000000000, 0.0072348000000000, 0.0159715300000000 ] - [ 0.0180516200000000, 0.0075085900000000, 0.0160674100000000 ] - [ 0.0181506700000000, 0.0073578000000000, 0.0159875500000000 ] - [ -0.0181969100000000, 0.0072954800000000, -0.0158764500000000 ] - [ -0.0181711400000000, 0.0076253100000000, -0.0164244100000000 ] - [ -0.0181641100000000, 0.0073431600000000, -0.0159727400000000 ] - [ -0.0182085500000000, 0.0073830400000000, -0.0160273800000000 ] - [ -0.0376030100000000, -0.0203476700000000, 0.0829937700000000 ] - [ -0.0138599900000000, -0.0153302800000000, 0.0534964300000000 ] - [ -0.0141924900000000, -0.0154314600000000, 0.0533368300000000 ] - [ -0.0141219600000000, -0.0154412300000000, 0.0533662100000000 ] - [ 0.0140085400000000, -0.0154697500000000, -0.0528050500000000 ] - [ 0.0150908100000000, -0.0155762000000000, -0.0543088700000000 ] - [ 0.0141251800000000, -0.0154393500000000, -0.0533636200000000 ] - [ 0.0142344600000000, -0.0154737700000000, -0.0534057600000000 ] - [ 0.0140592500000000, 0.0155163000000000, -0.0533167700000000 ] - [ 0.0141266600000000, 0.0153409100000000, -0.0534193600000000 ] - [ 0.0146214700000000, 0.0158204800000000, -0.0537034600000000 ] - [ 0.0141147700000000, 0.0154650800000000, -0.0533403100000000 ] - [ -0.0142326000000000, 0.0155066600000000, 0.0532370500000000 ] - [ -0.0141218500000000, 0.0154408500000000, 0.0533527000000000 ] - [ -0.0141782900000000, 0.0154378400000000, 0.0534742700000000 ] - [ -0.0142084600000000, 0.0154656300000000, 0.0533199500000000 ] - [ -0.0054361200000000, -0.0154282700000000, 0.0143109000000000 ] - [ -0.0059927900000000, -0.0177922400000000, 0.0159469200000000 ] - [ -0.0061706900000000, -0.0174142600000000, 0.0158409100000000 ] - [ -0.0061480800000000, -0.0174171000000000, 0.0158874800000000 ] - [ 0.0061960800000000, -0.0165319900000000, -0.0160587200000000 ] - [ 0.0090271900000000, -0.0152986200000000, -0.0161732400000000 ] - [ 0.0062132800000000, -0.0174292200000000, -0.0158771800000000 ] - [ 0.0060944700000000, -0.0175190000000000, -0.0159243600000000 ] - [ 0.0062151900000000, 0.0174423600000000, -0.0158498800000000 ] - [ 0.0060520200000000, 0.0174287600000000, -0.0157804000000000 ] - [ 0.0061727800000000, 0.0174670200000000, -0.0159151300000000 ] - [ 0.0061109800000000, 0.0174376900000000, -0.0159421800000000 ] - [ -0.0070409000000000, 0.0159539300000000, 0.0136507700000000 ] - [ -0.0061604500000000, 0.0173240100000000, 0.0158641200000000 ] - [ -0.0061294300000000, 0.0173879900000000, 0.0158517800000000 ] - [ -0.0061078500000000, 0.0174811400000000, 0.0158581900000000 ] - [ -0.0995501700000000, 0.0257055800000000, -0.0842585700000000 ] - [ -0.0956189000000000, 0.0268851000000000, -0.0822292100000000 ] - [ -0.0957626700000000, 0.0271138200000000, -0.0812352300000000 ] - [ -0.0958914400000000, 0.0270039400000000, -0.0812825300000000 ] - [ 0.1034277900000000, 0.0263172200000000, 0.0748573200000000 ] - [ 0.0953555800000000, 0.0271542700000000, 0.0818281500000000 ] - [ 0.0958559500000000, 0.0271013200000000, 0.0812834200000000 ] - [ 0.0957877800000000, 0.0270937800000000, 0.0812092900000000 ] - [ 0.0959879200000000, -0.0270171400000000, 0.0811538400000000 ] - [ 0.0957992700000000, -0.0271111900000000, 0.0812419900000000 ] - [ 0.0959403400000000, -0.0272909600000000, 0.0815621300000000 ] - [ 0.0957985100000000, -0.0270994800000000, 0.0811734800000000 ] - [ -0.0957462200000000, -0.0271263400000000, -0.0812582700000000 ] - [ -0.0960094300000000, -0.0273921900000000, -0.0811463800000000 ] - [ -0.0958279700000000, -0.0271079700000000, -0.0812320700000000 ] - [ -0.0956676600000000, -0.0269943400000000, -0.0813190900000000 ] - [ 0.0710005400000000, -0.0021484400000000, -0.0409972100000000 ] - [ 0.0526077200000000, -0.0067889900000000, -0.0259410900000000 ] - [ 0.0531682300000000, -0.0069468700000000, -0.0257181800000000 ] - [ 0.0528728600000000, -0.0068601900000000, -0.0253220600000000 ] - [ -0.0531379700000000, -0.0069387300000000, 0.0249643100000000 ] - [ -0.0536887700000000, -0.0070362900000000, 0.0260865700000000 ] - [ -0.0529575900000000, -0.0068839400000000, 0.0252835000000000 ] - [ -0.0529694900000000, -0.0068763100000000, 0.0255004600000000 ] - [ -0.0528814600000000, 0.0070603300000000, 0.0254406600000000 ] - [ -0.0526725000000000, 0.0077339700000000, 0.0255952300000000 ] - [ -0.0532361200000000, 0.0066672100000000, 0.0255014500000000 ] - [ -0.0527155800000000, 0.0066663900000000, 0.0255664000000000 ] - [ 0.0531960900000000, 0.0066109200000000, -0.0251039600000000 ] - [ 0.0528040400000000, 0.0068521200000000, -0.0253083600000000 ] - [ 0.0526295500000000, 0.0069871500000000, -0.0253002300000000 ] - [ 0.0529441600000000, 0.0068252000000000, -0.0252846300000000 ]- atom: 33 displacement: [ 0.0099990696384454, 0.0000000000000000, 0.0001364051521034 ] forces: - [ -0.0181165700000000, -0.0072953200000000, -0.0158211300000000 ] - [ -0.0177252800000000, -0.0066510000000000, -0.0155714600000000 ] - [ -0.0181508400000000, -0.0073294300000000, -0.0159616600000000 ] - [ -0.0181402900000000, -0.0073245400000000, -0.0159710000000000 ] - [ 0.0176957300000000, -0.0077947300000000, 0.0141072500000000 ] - [ 0.0184247600000000, -0.0072075100000000, 0.0160188200000000 ] - [ 0.0181892000000000, -0.0073175000000000, 0.0159240900000000 ] - [ 0.0181490800000000, -0.0073450100000000, 0.0159860100000000 ] - [ 0.0174906300000000, 0.0077979400000000, 0.0162867400000000 ] - [ 0.0180445800000000, 0.0073199100000000, 0.0160321300000000 ] - [ 0.0181516400000000, 0.0072802000000000, 0.0159193900000000 ] - [ 0.0181524600000000, 0.0073459100000000, 0.0159674400000000 ] - [ -0.0182322900000000, 0.0073900800000000, -0.0161003400000000 ] - [ -0.0133985600000000, 0.0095130100000000, -0.0195720000000000 ] - [ -0.0181498600000000, 0.0072685500000000, -0.0159453300000000 ] - [ -0.0181743900000000, 0.0072670100000000, -0.0159064000000000 ] - [ -0.0144367800000000, -0.0148637000000000, 0.0526176400000000 ] - [ -0.0132093100000000, -0.0153442100000000, 0.0533518900000000 ] - [ -0.0141683000000000, -0.0155026600000000, 0.0533740900000000 ] - [ -0.0141765700000000, -0.0154621500000000, 0.0533521000000000 ] - [ 0.0164576500000000, -0.0142592300000000, -0.0530099500000000 ] - [ 0.0176679100000000, -0.0157583600000000, -0.0556754900000000 ] - [ 0.0142287100000000, -0.0154645100000000, -0.0534053400000000 ] - [ 0.0140963800000000, -0.0154550700000000, -0.0533077600000000 ] - [ 0.0143047800000000, 0.0155398100000000, -0.0533978100000000 ] - [ 0.0140202900000000, 0.0155124300000000, -0.0532778000000000 ] - [ 0.0141798000000000, 0.0154598300000000, -0.0533713400000000 ] - [ 0.0141382600000000, 0.0154279900000000, -0.0533149800000000 ] - [ -0.0143160600000000, 0.0151515100000000, 0.0542672000000000 ] - [ -0.0141106900000000, 0.0154285000000000, 0.0533663300000000 ] - [ -0.0141254000000000, 0.0154400200000000, 0.0533392900000000 ] - [ -0.0141339500000000, 0.0154286300000000, 0.0533188300000000 ] - [ -0.0536448200000000, 0.0071060800000000, 0.0040833500000000 ] - [ -0.0061459600000000, -0.0175172000000000, 0.0160382100000000 ] - [ -0.0061688900000000, -0.0175437300000000, 0.0159466300000000 ] - [ -0.0061699000000000, -0.0173853800000000, 0.0158655800000000 ] - [ 0.0072745100000000, -0.0167824300000000, -0.0161544800000000 ] - [ 0.0168676700000000, -0.0172843500000000, -0.0111340100000000 ] - [ 0.0061528500000000, -0.0174452100000000, -0.0158799300000000 ] - [ 0.0061898300000000, -0.0173545800000000, -0.0158768700000000 ] - [ 0.0061726000000000, 0.0173980200000000, -0.0159703800000000 ] - [ 0.0060138000000000, 0.0175116200000000, -0.0159705700000000 ] - [ 0.0061779300000000, 0.0174103000000000, -0.0158832000000000 ] - [ 0.0061431700000000, 0.0174143300000000, -0.0159015300000000 ] - [ -0.0061072400000000, 0.0174721100000000, 0.0159658800000000 ] - [ -0.0061350600000000, 0.0174058600000000, 0.0158654900000000 ] - [ -0.0061650700000000, 0.0174069100000000, 0.0158894000000000 ] - [ -0.0061575400000000, 0.0174128800000000, 0.0158745700000000 ] - [ -0.0958445100000000, 0.0269635600000000, -0.0813831800000000 ] - [ -0.0955238200000000, 0.0282162400000000, -0.0821158300000000 ] - [ -0.0958827700000000, 0.0270926800000000, -0.0812527600000000 ] - [ -0.0952553000000000, 0.0269645900000000, -0.0810040000000000 ] - [ 0.0951747000000000, 0.0233492300000000, 0.0818024400000000 ] - [ 0.0954428500000000, 0.0273002300000000, 0.0809842900000000 ] - [ 0.0955058200000000, 0.0279637700000000, 0.0812219800000000 ] - [ 0.0958130800000000, 0.0270545700000000, 0.0812204700000000 ] - [ 0.0957445600000000, -0.0269763600000000, 0.0813293300000000 ] - [ 0.0958457200000000, -0.0270353700000000, 0.0812113600000000 ] - [ 0.0957734400000000, -0.0271079400000000, 0.0812299300000000 ] - [ 0.0958016600000000, -0.0270956000000000, 0.0812185600000000 ] - [ -0.0960967500000000, -0.0271117300000000, -0.0813357400000000 ] - [ -0.0957587000000000, -0.0271258100000000, -0.0810753200000000 ] - [ -0.0958165700000000, -0.0271105500000000, -0.0812790800000000 ] - [ -0.0957268800000000, -0.0270394100000000, -0.0811050000000000 ] - [ 0.0589533400000000, -0.0182483300000000, -0.0122766500000000 ] - [ 0.0524677800000000, -0.0069074600000000, -0.0251419400000000 ] - [ 0.0526940200000000, -0.0067487500000000, -0.0253381000000000 ] - [ 0.0529250000000000, -0.0068239800000000, -0.0252750000000000 ] - [ -0.0527949700000000, -0.0065112900000000, 0.0256919200000000 ] - [ -0.0329201200000000, -0.0227010500000000, 0.0253216600000000 ] - [ -0.0529581100000000, -0.0067892300000000, 0.0253124000000000 ] - [ -0.0529728900000000, -0.0069173300000000, 0.0250784400000000 ] - [ -0.0529457000000000, 0.0066347700000000, 0.0252396900000000 ] - [ -0.0528569900000000, 0.0064629300000000, 0.0256939700000000 ] - [ -0.0529430800000000, 0.0068461800000000, 0.0253333200000000 ] - [ -0.0528604400000000, 0.0068236700000000, 0.0252577700000000 ] - [ 0.0534828300000000, 0.0065290700000000, -0.0252477800000000 ] - [ 0.0528443800000000, 0.0068909700000000, -0.0251023400000000 ] - [ 0.0528908700000000, 0.0068653900000000, -0.0252752100000000 ] - [ 0.0528729900000000, 0.0068706900000000, -0.0253171900000000 ]- atom: 33 displacement: [ -0.0099990696384454, 0.0000000000000000, -0.0001364051521034 ] forces: - [ -0.0181822000000000, -0.0073553400000000, -0.0161029300000000 ] - [ -0.0185733500000000, -0.0079988000000000, -0.0163568600000000 ] - [ -0.0181466200000000, -0.0073170300000000, -0.0159423800000000 ] - [ -0.0181574300000000, -0.0073283400000000, -0.0159422000000000 ] - [ 0.0185798500000000, -0.0068369800000000, 0.0178405900000000 ] - [ 0.0178738800000000, -0.0074374900000000, 0.0158874900000000 ] - [ 0.0181078400000000, -0.0073360800000000, 0.0159930600000000 ] - [ 0.0181484200000000, -0.0073127400000000, 0.0159359000000000 ] - [ 0.0187939200000000, 0.0068471100000000, 0.0155801100000000 ] - [ 0.0182569900000000, 0.0073277100000000, 0.0158830300000000 ] - [ 0.0181476600000000, 0.0073769600000000, 0.0160026900000000 ] - [ 0.0181466900000000, 0.0073143700000000, 0.0159660400000000 ] - [ -0.0180721100000000, 0.0072674900000000, -0.0158340200000000 ] - [ -0.0228334800000000, 0.0051604300000000, -0.0124038100000000 ] - [ -0.0181470100000000, 0.0073846700000000, -0.0159687700000000 ] - [ -0.0181226100000000, 0.0073859300000000, -0.0160108900000000 ] - [ -0.0139418500000000, -0.0160781900000000, 0.0541159200000000 ] - [ -0.0151640500000000, -0.0155926100000000, 0.0533725400000000 ] - [ -0.0142170200000000, -0.0154360900000000, 0.0533559000000000 ] - [ -0.0142185000000000, -0.0154793800000000, 0.0533808400000000 ] - [ 0.0118924300000000, -0.0167062400000000, -0.0537306500000000 ] - [ 0.0107496200000000, -0.0151692000000000, -0.0510577000000000 ] - [ 0.0141564800000000, -0.0154732800000000, -0.0533198000000000 ] - [ 0.0142903300000000, -0.0154837500000000, -0.0534200700000000 ] - [ 0.0140813000000000, 0.0153966500000000, -0.0533295800000000 ] - [ 0.0143571100000000, 0.0154198500000000, -0.0534486800000000 ] - [ 0.0141933500000000, 0.0154704800000000, -0.0533506500000000 ] - [ 0.0142392900000000, 0.0155061700000000, -0.0534100400000000 ] - [ -0.0140525200000000, 0.0157780500000000, 0.0524521600000000 ] - [ -0.0142607500000000, 0.0155020900000000, 0.0533525000000000 ] - [ -0.0142592500000000, 0.0154967100000000, 0.0533858300000000 ] - [ -0.0142556800000000, 0.0155101500000000, 0.0534090500000000 ] - [ 0.0404185500000000, -0.0411538400000000, 0.0277640300000000 ] - [ -0.0061832600000000, -0.0173224300000000, 0.0157302900000000 ] - [ -0.0061600600000000, -0.0172906900000000, 0.0158128000000000 ] - [ -0.0061611100000000, -0.0174456800000000, 0.0158840300000000 ] - [ 0.0049867800000000, -0.0180811900000000, -0.0155735500000000 ] - [ -0.0043137800000000, -0.0175555900000000, -0.0205001900000000 ] - [ 0.0061822600000000, -0.0173874100000000, -0.0158836300000000 ] - [ 0.0061421400000000, -0.0174787000000000, -0.0158807300000000 ] - [ 0.0061479100000000, 0.0174426600000000, -0.0157850400000000 ] - [ 0.0063149800000000, 0.0173217500000000, -0.0157892000000000 ] - [ 0.0061498200000000, 0.0174295100000000, -0.0158861900000000 ] - [ 0.0061855700000000, 0.0174232600000000, -0.0158613500000000 ] - [ -0.0062193500000000, 0.0173661200000000, 0.0157943800000000 ] - [ -0.0061899000000000, 0.0174357000000000, 0.0159030300000000 ] - [ -0.0061617800000000, 0.0174298100000000, 0.0158687700000000 ] - [ -0.0061651500000000, 0.0174248300000000, 0.0158789200000000 ] - [ -0.0957465500000000, 0.0272392800000000, -0.0810657100000000 ] - [ -0.0960623000000000, 0.0260116300000000, -0.0803441000000000 ] - [ -0.0956951200000000, 0.0270991300000000, -0.0812033600000000 ] - [ -0.0963205600000000, 0.0272340900000000, -0.0814433500000000 ] - [ 0.0963826600000000, 0.0308647500000000, 0.0806386200000000 ] - [ 0.0961429900000000, 0.0268962800000000, 0.0814736500000000 ] - [ 0.0960643200000000, 0.0262173700000000, 0.0812241400000000 ] - [ 0.0957746200000000, 0.0271390200000000, 0.0812209200000000 ] - [ 0.0958371400000000, -0.0272298200000000, 0.0811208500000000 ] - [ 0.0957397500000000, -0.0271711600000000, 0.0812473300000000 ] - [ 0.0958120200000000, -0.0270927600000000, 0.0812166700000000 ] - [ 0.0957898200000000, -0.0271093200000000, 0.0812273400000000 ] - [ -0.0954939200000000, -0.0270951900000000, -0.0811090700000000 ] - [ -0.0958263900000000, -0.0270768500000000, -0.0813732700000000 ] - [ -0.0957690700000000, -0.0270935000000000, -0.0811769400000000 ] - [ -0.0958563300000000, -0.0271616000000000, -0.0813443200000000 ] - [ 0.0468200000000000, 0.0045177400000000, -0.0382750300000000 ] - [ 0.0534060800000000, -0.0067506700000000, -0.0255171000000000 ] - [ 0.0531853600000000, -0.0069114500000000, -0.0253184700000000 ] - [ 0.0529586700000000, -0.0068372300000000, -0.0253811200000000 ] - [ -0.0531077500000000, -0.0071586100000000, 0.0249694600000000 ] - [ -0.0721006700000000, 0.0083300500000000, 0.0251318600000000 ] - [ -0.0529188200000000, -0.0068743800000000, 0.0253324900000000 ] - [ -0.0529077200000000, -0.0067421900000000, 0.0255735600000000 ] - [ -0.0529399400000000, 0.0070273400000000, 0.0254167300000000 ] - [ -0.0530154800000000, 0.0072001800000000, 0.0249615300000000 ] - [ -0.0529416200000000, 0.0068185700000000, 0.0253275100000000 ] - [ -0.0530263600000000, 0.0068423700000000, 0.0254072600000000 ] - [ 0.0523863000000000, 0.0071419200000000, -0.0254167000000000 ] - [ 0.0530352800000000, 0.0067724500000000, -0.0255485800000000 ] - [ 0.0529930200000000, 0.0067972500000000, -0.0253854400000000 ] - [ 0.0530162100000000, 0.0067938800000000, -0.0253483400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0182254900000000, -0.0073447700000000, -0.0158150200000000 ] - [ -0.0186510200000000, -0.0076153300000000, -0.0178552800000000 ] - [ -0.0181358100000000, -0.0073220000000000, -0.0159317900000000 ] - [ -0.0181689900000000, -0.0073218300000000, -0.0158591400000000 ] - [ 0.0167644300000000, -0.0057037400000000, 0.0206376800000000 ] - [ 0.0179579900000000, -0.0074003800000000, 0.0159979400000000 ] - [ 0.0181055000000000, -0.0072902700000000, 0.0159587700000000 ] - [ 0.0181322400000000, -0.0073117200000000, 0.0159386200000000 ] - [ 0.0195736500000000, 0.0056917500000000, 0.0193510000000000 ] - [ 0.0180889400000000, 0.0073854700000000, 0.0160177400000000 ] - [ 0.0180431700000000, 0.0074222800000000, 0.0159520000000000 ] - [ 0.0181541400000000, 0.0073320000000000, 0.0159911000000000 ] - [ -0.0181421700000000, 0.0072503800000000, -0.0161065000000000 ] - [ -0.0155444200000000, 0.0069552000000000, -0.0175599400000000 ] - [ -0.0181400800000000, 0.0073497400000000, -0.0159755700000000 ] - [ -0.0181546300000000, 0.0074030600000000, -0.0159825800000000 ] - [ -0.0128984100000000, -0.0141526400000000, 0.0515862200000000 ] - [ -0.0151013300000000, -0.0157247700000000, 0.0535820900000000 ] - [ -0.0142429600000000, -0.0154954800000000, 0.0533500800000000 ] - [ -0.0141779700000000, -0.0154477600000000, 0.0533679400000000 ] - [ 0.0145610300000000, -0.0144385900000000, -0.0524160300000000 ] - [ 0.0125875300000000, -0.0149422200000000, -0.0514900700000000 ] - [ 0.0140395200000000, -0.0155088800000000, -0.0533959700000000 ] - [ 0.0142631500000000, -0.0155327600000000, -0.0534533600000000 ] - [ 0.0142713700000000, 0.0154877200000000, -0.0533733600000000 ] - [ 0.0141282400000000, 0.0154002800000000, -0.0533824600000000 ] - [ 0.0142679600000000, 0.0155043500000000, -0.0533933600000000 ] - [ 0.0141588300000000, 0.0154803000000000, -0.0533859100000000 ] - [ -0.0143537800000000, 0.0160359200000000, 0.0518095300000000 ] - [ -0.0141221300000000, 0.0154674000000000, 0.0532702100000000 ] - [ -0.0141633500000000, 0.0154590000000000, 0.0533335000000000 ] - [ -0.0143169000000000, 0.0155240200000000, 0.0534045000000000 ] - [ 0.0173782100000000, -0.0693648600000000, 0.0319712200000000 ] - [ -0.0062624500000000, -0.0174559500000000, 0.0159278300000000 ] - [ -0.0062903400000000, -0.0172476200000000, 0.0158107900000000 ] - [ -0.0061329900000000, -0.0174442000000000, 0.0158913800000000 ] - [ 0.0055150700000000, -0.0183378900000000, -0.0160342600000000 ] - [ 0.0059991400000000, -0.0187423500000000, -0.0157270200000000 ] - [ 0.0061958500000000, -0.0174061900000000, -0.0158756000000000 ] - [ 0.0061001300000000, -0.0175829500000000, -0.0158638200000000 ] - [ 0.0061366900000000, 0.0173284400000000, -0.0158390000000000 ] - [ 0.0062596300000000, 0.0169274700000000, -0.0160542400000000 ] - [ 0.0061530000000000, 0.0174352200000000, -0.0158916400000000 ] - [ 0.0061570500000000, 0.0174823800000000, -0.0158701500000000 ] - [ -0.0062165900000000, 0.0172605600000000, 0.0161177200000000 ] - [ -0.0061474100000000, 0.0173813200000000, 0.0159023100000000 ] - [ -0.0061504400000000, 0.0174714600000000, 0.0158783300000000 ] - [ -0.0061545900000000, 0.0174184500000000, 0.0158753000000000 ] - [ -0.0962862300000000, 0.0270447700000000, -0.0815336300000000 ] - [ -0.0956651800000000, 0.0289146100000000, -0.0801534800000000 ] - [ -0.0958127400000000, 0.0270758200000000, -0.0812763300000000 ] - [ -0.0957744000000000, 0.0268005700000000, -0.0812172400000000 ] - [ 0.0908393800000000, 0.0384569600000000, 0.0778090500000000 ] - [ 0.0960778000000000, 0.0268886000000000, 0.0815276900000000 ] - [ 0.0961100800000000, 0.0303348100000000, 0.0810174400000000 ] - [ 0.0958037100000000, 0.0270791200000000, 0.0812134800000000 ] - [ 0.0959964500000000, -0.0271234700000000, 0.0810755100000000 ] - [ 0.0958372600000000, -0.0271186800000000, 0.0812764700000000 ] - [ 0.0956877500000000, -0.0270768000000000, 0.0811031100000000 ] - [ 0.0958822400000000, -0.0271221100000000, 0.0812463700000000 ] - [ -0.0958714700000000, -0.0270577300000000, -0.0812400200000000 ] - [ -0.0958685800000000, -0.0271176300000000, -0.0809852000000000 ] - [ -0.0958334000000000, -0.0270608500000000, -0.0812127600000000 ] - [ -0.0956573200000000, -0.0270747500000000, -0.0812068000000000 ] - [ 0.0434223400000000, 0.0151190400000000, -0.0420488200000000 ] - [ 0.0532028500000000, -0.0064415600000000, -0.0261242300000000 ] - [ 0.0534828300000000, -0.0065969800000000, -0.0255439900000000 ] - [ 0.0529288500000000, -0.0068433200000000, -0.0253625300000000 ] - [ -0.0514144600000000, -0.0063008100000000, 0.0255524300000000 ] - [ -0.0640020500000000, 0.0053362200000000, 0.0242050300000000 ] - [ -0.0529469900000000, -0.0068607100000000, 0.0253101900000000 ] - [ -0.0527896200000000, -0.0068703300000000, 0.0257965700000000 ] - [ -0.0529103400000000, 0.0068014200000000, 0.0252675200000000 ] - [ -0.0532495900000000, 0.0079130600000000, 0.0251927200000000 ] - [ -0.0530208400000000, 0.0067944200000000, 0.0253668400000000 ] - [ -0.0528903300000000, 0.0067382800000000, 0.0253897000000000 ] - [ 0.0529588600000000, 0.0070225600000000, -0.0250427500000000 ] - [ 0.0528393000000000, 0.0070629700000000, -0.0251888100000000 ] - [ 0.0528065000000000, 0.0067703600000000, -0.0252775700000000 ] - [ 0.0530191600000000, 0.0067931200000000, -0.0253276600000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0180731400000000, -0.0073111300000000, -0.0161097100000000 ] - [ -0.0176448500000000, -0.0070394000000000, -0.0140452200000000 ] - [ -0.0181601900000000, -0.0073250200000000, -0.0159697500000000 ] - [ -0.0181272900000000, -0.0073334000000000, -0.0160517000000000 ] - [ 0.0195417800000000, -0.0089497500000000, 0.0112546700000000 ] - [ 0.0183394200000000, -0.0072479100000000, 0.0159102100000000 ] - [ 0.0181910900000000, -0.0073628700000000, 0.0159577800000000 ] - [ 0.0181646200000000, -0.0073458100000000, 0.0159833000000000 ] - [ 0.0167088800000000, 0.0089649700000000, 0.0125580000000000 ] - [ 0.0182093100000000, 0.0072641500000000, 0.0158933800000000 ] - [ 0.0182536500000000, 0.0072373800000000, 0.0159712900000000 ] - [ 0.0181432300000000, 0.0073304000000000, 0.0159419800000000 ] - [ -0.0181594600000000, 0.0074056900000000, -0.0158258200000000 ] - [ -0.0207643300000000, 0.0076890400000000, -0.0143628900000000 ] - [ -0.0181554700000000, 0.0073028800000000, -0.0159371600000000 ] - [ -0.0181426700000000, 0.0072532200000000, -0.0159395200000000 ] - [ -0.0154913000000000, -0.0167921500000000, 0.0551571900000000 ] - [ -0.0132737700000000, -0.0152067100000000, 0.0531447000000000 ] - [ -0.0141498800000000, -0.0154435400000000, 0.0533804600000000 ] - [ -0.0142202100000000, -0.0154946700000000, 0.0533667700000000 ] - [ 0.0138211100000000, -0.0165149600000000, -0.0543359400000000 ] - [ 0.0157859500000000, -0.0160037200000000, -0.0552424100000000 ] - [ 0.0143404200000000, -0.0154288400000000, -0.0533310300000000 ] - [ 0.0141293900000000, -0.0154070700000000, -0.0532778200000000 ] - [ 0.0141158500000000, 0.0154497800000000, -0.0533558500000000 ] - [ 0.0142570600000000, 0.0155334200000000, -0.0533469700000000 ] - [ 0.0141074400000000, 0.0154279000000000, -0.0533303400000000 ] - [ 0.0142238900000000, 0.0154588500000000, -0.0533434100000000 ] - [ -0.0140302100000000, 0.0149074400000000, 0.0548822600000000 ] - [ -0.0142514300000000, 0.0154639700000000, 0.0534515500000000 ] - [ -0.0142240100000000, 0.0154811600000000, 0.0533942300000000 ] - [ -0.0140733600000000, 0.0154161800000000, 0.0533251000000000 ] - [ -0.0304393200000000, 0.0352331600000000, -0.0006602500000000 ] - [ -0.0060711600000000, -0.0173760700000000, 0.0158354800000000 ] - [ -0.0060452100000000, -0.0175816500000000, 0.0159441700000000 ] - [ -0.0061986400000000, -0.0173853700000000, 0.0158556600000000 ] - [ 0.0068140400000000, -0.0165000700000000, -0.0157264500000000 ] - [ 0.0062808400000000, -0.0160914700000000, -0.0160561000000000 ] - [ 0.0061421400000000, -0.0174250300000000, -0.0158886200000000 ] - [ 0.0062315000000000, -0.0172476200000000, -0.0158928000000000 ] - [ 0.0061876200000000, 0.0175093100000000, -0.0159151900000000 ] - [ 0.0060695100000000, 0.0179057700000000, -0.0157083500000000 ] - [ 0.0061759100000000, 0.0174033300000000, -0.0158763900000000 ] - [ 0.0061720100000000, 0.0173539900000000, -0.0158904200000000 ] - [ -0.0061102600000000, 0.0175740000000000, 0.0156421200000000 ] - [ -0.0061810800000000, 0.0174576900000000, 0.0158652900000000 ] - [ -0.0061783500000000, 0.0173644600000000, 0.0158797900000000 ] - [ -0.0061698300000000, 0.0174182300000000, 0.0158776100000000 ] - [ -0.0953002400000000, 0.0271504300000000, -0.0809113200000000 ] - [ -0.0959100700000000, 0.0252498600000000, -0.0823045300000000 ] - [ -0.0957615900000000, 0.0271137300000000, -0.0811806100000000 ] - [ -0.0958041400000000, 0.0273893800000000, -0.0812308100000000 ] - [ 0.1008612000000000, 0.0154574400000000, 0.0847292100000000 ] - [ 0.0955063400000000, 0.0273056400000000, 0.0809240400000000 ] - [ 0.0954766700000000, 0.0239537700000000, 0.0814249600000000 ] - [ 0.0957816900000000, 0.0271128700000000, 0.0812245000000000 ] - [ 0.0955894200000000, -0.0270771600000000, 0.0813719900000000 ] - [ 0.0957441200000000, -0.0270846200000000, 0.0811822200000000 ] - [ 0.0958981600000000, -0.0271212100000000, 0.0813469600000000 ] - [ 0.0957056800000000, -0.0270792600000000, 0.0811986300000000 ] - [ -0.0957137700000000, -0.0271447800000000, -0.0812017200000000 ] - [ -0.0957188900000000, -0.0270832100000000, -0.0814640300000000 ] - [ -0.0957495700000000, -0.0271411300000000, -0.0812446100000000 ] - [ -0.0959288400000000, -0.0271250800000000, -0.0812431400000000 ] - [ 0.0627714800000000, -0.0291196300000000, -0.0081232700000000 ] - [ 0.0526921300000000, -0.0072139700000000, -0.0245261500000000 ] - [ 0.0524105500000000, -0.0070562100000000, -0.0251119600000000 ] - [ 0.0529545500000000, -0.0068186200000000, -0.0252934700000000 ] - [ -0.0544888500000000, -0.0073523500000000, 0.0251191200000000 ] - [ -0.0415083000000000, -0.0191505900000000, 0.0264243400000000 ] - [ -0.0529298100000000, -0.0068031000000000, 0.0253335500000000 ] - [ -0.0530878100000000, -0.0067873100000000, 0.0248621500000000 ] - [ -0.0529753500000000, 0.0068642000000000, 0.0253909200000000 ] - [ -0.0526339700000000, 0.0057543400000000, 0.0254686100000000 ] - [ -0.0528626100000000, 0.0068693000000000, 0.0252936000000000 ] - [ -0.0530010200000000, 0.0069259200000000, 0.0252786100000000 ] - [ 0.0529235700000000, 0.0066522300000000, -0.0256107100000000 ] - [ 0.0530381900000000, 0.0066043200000000, -0.0254602200000000 ] - [ 0.0530819100000000, 0.0068929100000000, -0.0253828500000000 ] - [ 0.0528679200000000, 0.0068697300000000, -0.0253369400000000 ]- atom: 33 displacement: [ -0.0016538461817139, 0.0000000000000000, 0.0098622914582378 ] forces: - [ -0.0180418200000000, -0.0072830500000000, -0.0161090100000000 ] - [ -0.0173887400000000, -0.0067412600000000, -0.0145870900000000 ] - [ -0.0181515400000000, -0.0073320700000000, -0.0159666900000000 ] - [ -0.0181859500000000, -0.0072872200000000, -0.0159593400000000 ] - [ 0.0156236900000000, -0.0035546700000000, 0.0221689400000000 ] - [ 0.0180630300000000, -0.0074627100000000, 0.0162641000000000 ] - [ 0.0181664900000000, -0.0073670000000000, 0.0159926700000000 ] - [ 0.0181580700000000, -0.0073257900000000, 0.0159647900000000 ] - [ 0.0194530300000000, 0.0086122000000000, 0.0258907800000000 ] - [ 0.0182538900000000, 0.0073089400000000, 0.0159319700000000 ] - [ 0.0182543100000000, 0.0071745300000000, 0.0158798600000000 ] - [ 0.0181519400000000, 0.0073211400000000, 0.0159448800000000 ] - [ -0.0181011100000000, 0.0072775000000000, -0.0160005700000000 ] - [ -0.0222473300000000, 0.0058486000000000, -0.0133123200000000 ] - [ -0.0181408700000000, 0.0073063300000000, -0.0159448500000000 ] - [ -0.0180870800000000, 0.0073425200000000, -0.0159275300000000 ] - [ -0.0154585800000000, -0.0169371600000000, 0.0548459300000000 ] - [ -0.0140004700000000, -0.0156869900000000, 0.0533572700000000 ] - [ -0.0141992500000000, -0.0154155000000000, 0.0534001500000000 ] - [ -0.0142092900000000, -0.0154743500000000, 0.0533511300000000 ] - [ 0.0153768000000000, -0.0145589800000000, -0.0529727600000000 ] - [ 0.0126664300000000, -0.0148736500000000, -0.0528379600000000 ] - [ 0.0142503800000000, -0.0154679100000000, -0.0533484300000000 ] - [ 0.0141870400000000, -0.0154102100000000, -0.0533273100000000 ] - [ 0.0141010900000000, 0.0154574400000000, -0.0533963300000000 ] - [ 0.0142118000000000, 0.0155681600000000, -0.0534789200000000 ] - [ 0.0141473600000000, 0.0154502600000000, -0.0533338500000000 ] - [ 0.0141828200000000, 0.0154103300000000, -0.0533114600000000 ] - [ -0.0139765400000000, 0.0144915600000000, 0.0554750500000000 ] - [ -0.0142398400000000, 0.0154292700000000, 0.0533751800000000 ] - [ -0.0142428500000000, 0.0154350000000000, 0.0533863500000000 ] - [ -0.0142121800000000, 0.0154790300000000, 0.0533898200000000 ] - [ -0.0096754400000000, -0.0049695700000000, -0.0341365500000000 ] - [ -0.0060128700000000, -0.0173598400000000, 0.0158543700000000 ] - [ -0.0060950300000000, -0.0174688500000000, 0.0158979600000000 ] - [ -0.0061736800000000, -0.0174091100000000, 0.0158755800000000 ] - [ 0.0056768500000000, -0.0173770400000000, -0.0153118200000000 ] - [ 0.0090231100000000, -0.0176071200000000, -0.0163724400000000 ] - [ 0.0061661500000000, -0.0174250500000000, -0.0158648900000000 ] - [ 0.0061621400000000, -0.0174482100000000, -0.0159058500000000 ] - [ 0.0060700100000000, 0.0174635700000000, -0.0158364500000000 ] - [ 0.0060911900000000, 0.0172363500000000, -0.0154398400000000 ] - [ 0.0061624200000000, 0.0174171200000000, -0.0158762600000000 ] - [ 0.0061475900000000, 0.0174330800000000, -0.0158770200000000 ] - [ -0.0060908200000000, 0.0171788600000000, 0.0160501700000000 ] - [ -0.0061858200000000, 0.0174076100000000, 0.0158876300000000 ] - [ -0.0061528100000000, 0.0174257900000000, 0.0159187000000000 ] - [ -0.0061646700000000, 0.0174246600000000, 0.0158910500000000 ] - [ -0.0954865100000000, 0.0272143100000000, -0.0810209600000000 ] - [ -0.0951359700000000, 0.0273283000000000, -0.0820357700000000 ] - [ -0.0957977600000000, 0.0271200300000000, -0.0812182300000000 ] - [ -0.0956783700000000, 0.0271236600000000, -0.0810643000000000 ] - [ 0.0966422800000000, 0.0261352700000000, 0.0794603000000000 ] - [ 0.0957672900000000, 0.0270629100000000, 0.0812337800000000 ] - [ 0.0958579900000000, 0.0271348200000000, 0.0807288500000000 ] - [ 0.0957956100000000, 0.0270947200000000, 0.0812081600000000 ] - [ 0.0960557600000000, -0.0271266600000000, 0.0811266800000000 ] - [ 0.0957222200000000, -0.0271269400000000, 0.0812214600000000 ] - [ 0.0957582700000000, -0.0270622400000000, 0.0811389800000000 ] - [ 0.0957608900000000, -0.0270865000000000, 0.0811953800000000 ] - [ -0.0955653100000000, -0.0271786200000000, -0.0810949800000000 ] - [ -0.0958233200000000, -0.0272224800000000, -0.0811939900000000 ] - [ -0.0957704000000000, -0.0271114600000000, -0.0812424300000000 ] - [ -0.0957468400000000, -0.0270718500000000, -0.0812549700000000 ] - [ 0.0622947000000000, -0.0244545700000000, 0.0012934300000000 ] - [ 0.0522570600000000, -0.0071445200000000, -0.0250702100000000 ] - [ 0.0527279700000000, -0.0069703400000000, -0.0251093700000000 ] - [ 0.0529364800000000, -0.0068167500000000, -0.0252729300000000 ] - [ -0.0535460100000000, -0.0064821800000000, 0.0252389500000000 ] - [ -0.0560443600000000, -0.0048979600000000, 0.0265841700000000 ] - [ -0.0529316200000000, -0.0068058900000000, 0.0253067400000000 ] - [ -0.0530773900000000, -0.0065246400000000, 0.0251293800000000 ] - [ -0.0529030800000000, 0.0069751600000000, 0.0254020200000000 ] - [ -0.0534189000000000, 0.0077030000000000, 0.0255161300000000 ] - [ -0.0528950700000000, 0.0068670200000000, 0.0253199700000000 ] - [ -0.0528619900000000, 0.0068699700000000, 0.0252302000000000 ] - [ 0.0527133800000000, 0.0073909200000000, -0.0261666400000000 ] - [ 0.0531672700000000, 0.0068128200000000, -0.0254235600000000 ] - [ 0.0529553600000000, 0.0067936900000000, -0.0253433500000000 ] - [ 0.0529573100000000, 0.0068004800000000, -0.0253817000000000 ]- atom: 33 displacement: [ 0.0016538461817139, 0.0000000000000000, -0.0098622914582378 ] forces: - [ -0.0182692100000000, -0.0073594900000000, -0.0158165700000000 ] - [ -0.0189246500000000, -0.0078985600000000, -0.0173239200000000 ] - [ -0.0181578400000000, -0.0073064900000000, -0.0159465500000000 ] - [ -0.0181242900000000, -0.0073540200000000, -0.0159597900000000 ] - [ 0.0207452000000000, -0.0111641200000000, 0.0096265900000000 ] - [ 0.0182449400000000, -0.0071771200000000, 0.0156490200000000 ] - [ 0.0181420900000000, -0.0072770100000000, 0.0159258900000000 ] - [ 0.0181517900000000, -0.0073197600000000, 0.0159569300000000 ] - [ 0.0168847100000000, 0.0060626600000000, 0.0062532100000000 ] - [ 0.0180570900000000, 0.0073296200000000, 0.0159818500000000 ] - [ 0.0180574700000000, 0.0074685600000000, 0.0160401700000000 ] - [ 0.0181587900000000, 0.0073241600000000, 0.0159795500000000 ] - [ -0.0182109400000000, 0.0073678900000000, -0.0159194700000000 ] - [ -0.0140001500000000, 0.0088069200000000, -0.0186396700000000 ] - [ -0.0181677400000000, 0.0073351200000000, -0.0159690800000000 ] - [ -0.0182216400000000, 0.0072995700000000, -0.0159869600000000 ] - [ -0.0129538500000000, -0.0140169700000000, 0.0519118300000000 ] - [ -0.0143905700000000, -0.0152408000000000, 0.0533703700000000 ] - [ -0.0141918400000000, -0.0155143300000000, 0.0533305500000000 ] - [ -0.0141884500000000, -0.0154569700000000, 0.0533793200000000 ] - [ 0.0130113100000000, -0.0163734100000000, -0.0537527500000000 ] - [ 0.0157076100000000, -0.0160523800000000, -0.0538877600000000 ] - [ 0.0141411300000000, -0.0154610200000000, -0.0533795300000000 ] - [ 0.0142048900000000, -0.0155196500000000, -0.0534006600000000 ] - [ 0.0142922900000000, 0.0154727900000000, -0.0533357600000000 ] - [ 0.0141783300000000, 0.0153616500000000, -0.0532525200000000 ] - [ 0.0142383100000000, 0.0154755500000000, -0.0533936300000000 ] - [ 0.0142059300000000, 0.0155161100000000, -0.0534178500000000 ] - [ -0.0144281600000000, 0.0164782900000000, 0.0511749100000000 ] - [ -0.0141441000000000, 0.0154976500000000, 0.0533525700000000 ] - [ -0.0141512500000000, 0.0154958900000000, 0.0533423800000000 ] - [ -0.0141821400000000, 0.0154516700000000, 0.0533405900000000 ] - [ -0.0032170500000000, -0.0292555900000000, 0.0651924500000000 ] - [ -0.0063050000000000, -0.0174887300000000, 0.0158995100000000 ] - [ -0.0062221500000000, -0.0173821300000000, 0.0158537100000000 ] - [ -0.0061454800000000, -0.0174392100000000, 0.0158717600000000 ] - [ 0.0066340100000000, -0.0174712000000000, -0.0164271900000000 ] - [ 0.0032670200000000, -0.0172411500000000, -0.0153992900000000 ] - [ 0.0061545600000000, -0.0174246000000000, -0.0158881000000000 ] - [ 0.0061564600000000, -0.0174021500000000, -0.0158450400000000 ] - [ 0.0062479400000000, 0.0173853600000000, -0.0159118600000000 ] - [ 0.0062267200000000, 0.0176127800000000, -0.0163125300000000 ] - [ 0.0061572300000000, 0.0174339300000000, -0.0158801100000000 ] - [ 0.0061731000000000, 0.0174161700000000, -0.0158781400000000 ] - [ -0.0062268400000000, 0.0176718900000000, 0.0156958800000000 ] - [ -0.0061338200000000, 0.0174440000000000, 0.0158672900000000 ] - [ -0.0061655300000000, 0.0174239800000000, 0.0158294900000000 ] - [ -0.0061537800000000, 0.0174250500000000, 0.0158560800000000 ] - [ -0.0960993100000000, 0.0269773000000000, -0.0814213600000000 ] - [ -0.0964352900000000, 0.0268478600000000, -0.0804116600000000 ] - [ -0.0957898700000000, 0.0270676400000000, -0.0812328900000000 ] - [ -0.0959071300000000, 0.0270676800000000, -0.0813831400000000 ] - [ 0.0949396100000000, 0.0280822700000000, 0.0829670800000000 ] - [ 0.0958154900000000, 0.0271246300000000, 0.0812174900000000 ] - [ 0.0957249900000000, 0.0270352800000000, 0.0817202900000000 ] - [ 0.0957944800000000, 0.0270940000000000, 0.0812375400000000 ] - [ 0.0955362700000000, -0.0270598300000000, 0.0813179200000000 ] - [ 0.0958650400000000, -0.0270616300000000, 0.0812304600000000 ] - [ 0.0958332500000000, -0.0271257100000000, 0.0813105300000000 ] - [ 0.0958313600000000, -0.0271029400000000, 0.0812494000000000 ] - [ -0.0960248400000000, -0.0270088800000000, -0.0813517300000000 ] - [ -0.0957689100000000, -0.0269688500000000, -0.0812503000000000 ] - [ -0.0958166400000000, -0.0270767000000000, -0.0812096700000000 ] - [ -0.0958458200000000, -0.0271167200000000, -0.0811960500000000 ] - [ 0.0440339600000000, 0.0102271700000000, -0.0512368400000000 ] - [ 0.0536248600000000, -0.0065098000000000, -0.0255689400000000 ] - [ 0.0531594900000000, -0.0066793700000000, -0.0255326400000000 ] - [ 0.0529552000000000, -0.0068332900000000, -0.0253721000000000 ] - [ -0.0523402700000000, -0.0071682700000000, 0.0253994000000000 ] - [ -0.0497726000000000, -0.0087756600000000, 0.0240471800000000 ] - [ -0.0529545800000000, -0.0068442600000000, 0.0253297600000000 ] - [ -0.0528095900000000, -0.0071233400000000, 0.0255072800000000 ] - [ -0.0529908300000000, 0.0066730900000000, 0.0252468300000000 ] - [ -0.0524712900000000, 0.0059503100000000, 0.0251464900000000 ] - [ -0.0529933500000000, 0.0067834200000000, 0.0253220400000000 ] - [ -0.0530279100000000, 0.0067807500000000, 0.0254108700000000 ] - [ 0.0531868600000000, 0.0062407900000000, -0.0244637400000000 ] - [ 0.0527161000000000, 0.0068371400000000, -0.0252184400000000 ] - [ 0.0529343300000000, 0.0068568300000000, -0.0253021800000000 ] - [ 0.0529345100000000, 0.0068487000000000, -0.0252660500000000 ]- atom: 49 displacement: [ 0.0099990696384454, 0.0000000000000000, 0.0001364051521034 ] forces: - [ -0.0196096200000000, -0.0060625100000000, -0.0164214900000000 ] - [ -0.0192885600000000, -0.0079852600000000, -0.0167522700000000 ] - [ -0.0181119500000000, -0.0073083500000000, -0.0159654500000000 ] - [ -0.0181069000000000, -0.0072908300000000, -0.0159326700000000 ] - [ 0.0184805700000000, -0.0074371000000000, 0.0163211300000000 ] - [ 0.0185040600000000, -0.0073865400000000, 0.0154327800000000 ] - [ 0.0181524800000000, -0.0072712100000000, 0.0159104700000000 ] - [ 0.0181609600000000, -0.0073698800000000, 0.0159796800000000 ] - [ 0.0179171500000000, 0.0070907000000000, 0.0156355100000000 ] - [ 0.0178683100000000, 0.0064979300000000, 0.0152116200000000 ] - [ 0.0181183500000000, 0.0072101100000000, 0.0158872500000000 ] - [ 0.0184256300000000, 0.0072883900000000, 0.0163921700000000 ] - [ -0.0187872900000000, 0.0075602000000000, -0.0157052500000000 ] - [ -0.0181204500000000, 0.0072206700000000, -0.0159358700000000 ] - [ -0.0181703100000000, 0.0074518100000000, -0.0162934600000000 ] - [ -0.0181060300000000, 0.0072745700000000, -0.0159140500000000 ] - [ -0.0167331200000000, -0.0152392400000000, 0.0567708700000000 ] - [ -0.0149616700000000, -0.0149692600000000, 0.0530775000000000 ] - [ -0.0140566500000000, -0.0154177800000000, 0.0533607600000000 ] - [ -0.0144677200000000, -0.0156291900000000, 0.0534239300000000 ] - [ 0.0184860500000000, -0.0134937200000000, -0.0602483800000000 ] - [ 0.0151825500000000, -0.0158204700000000, -0.0527676400000000 ] - [ 0.0144034500000000, -0.0155966400000000, -0.0533929800000000 ] - [ 0.0140698100000000, -0.0154119100000000, -0.0533766200000000 ] - [ 0.0144212400000000, 0.0154268900000000, -0.0535221500000000 ] - [ 0.0137916800000000, 0.0151523000000000, -0.0534389000000000 ] - [ 0.0145823400000000, 0.0155829000000000, -0.0534445300000000 ] - [ 0.0140097100000000, 0.0154310600000000, -0.0533947700000000 ] - [ -0.0139121900000000, 0.0153153600000000, 0.0533593900000000 ] - [ -0.0143205200000000, 0.0155083000000000, 0.0535569500000000 ] - [ -0.0140905200000000, 0.0154783500000000, 0.0534169300000000 ] - [ -0.0142629800000000, 0.0153379700000000, 0.0532262700000000 ] - [ -0.0062190900000000, -0.0179184400000000, 0.0161865900000000 ] - [ -0.0059248000000000, -0.0172674600000000, 0.0165652600000000 ] - [ -0.0062568600000000, -0.0174438700000000, 0.0158583500000000 ] - [ -0.0056333200000000, -0.0173977400000000, 0.0160789700000000 ] - [ 0.0055514000000000, -0.0123488200000000, -0.0151351200000000 ] - [ 0.0058060100000000, -0.0177117500000000, -0.0159620300000000 ] - [ 0.0058805200000000, -0.0177289000000000, -0.0158700000000000 ] - [ 0.0061842600000000, -0.0174276600000000, -0.0158752000000000 ] - [ 0.0061114400000000, 0.0176197000000000, -0.0156206900000000 ] - [ 0.0062142700000000, 0.0174664200000000, -0.0159434100000000 ] - [ 0.0061434400000000, 0.0173130500000000, -0.0159260700000000 ] - [ 0.0061693700000000, 0.0175083100000000, -0.0159158200000000 ] - [ -0.0064704200000000, 0.0174976800000000, 0.0160619800000000 ] - [ -0.0061260900000000, 0.0174931000000000, 0.0158618500000000 ] - [ -0.0061871100000000, 0.0174616500000000, 0.0158971100000000 ] - [ -0.0060951800000000, 0.0172828600000000, 0.0159355200000000 ] - [ -0.1904758500000000, 0.0609316800000000, -0.1105526900000000 ] - [ -0.0948701900000000, 0.0270066100000000, -0.0803373500000000 ] - [ -0.0964625700000000, 0.0270109600000000, -0.0816162900000000 ] - [ -0.0955722800000000, 0.0271686700000000, -0.0811393500000000 ] - [ 0.0948349000000000, 0.0272439100000000, 0.0804705700000000 ] - [ 0.1503016200000000, 0.0279583700000000, 0.1148130800000000 ] - [ 0.0955824300000000, 0.0271587100000000, 0.0811627500000000 ] - [ 0.0963955900000000, 0.0267607700000000, 0.0815996200000000 ] - [ 0.0955707900000000, -0.0270908900000000, 0.0811056600000000 ] - [ 0.0961381100000000, -0.0268082100000000, 0.0813111200000000 ] - [ 0.0955124800000000, -0.0273004100000000, 0.0813514200000000 ] - [ 0.0960855400000000, -0.0270955200000000, 0.0812819400000000 ] - [ -0.0958589100000000, -0.0268911800000000, -0.0812838600000000 ] - [ -0.0957335200000000, -0.0271979400000000, -0.0811702900000000 ] - [ -0.0960763800000000, -0.0271152600000000, -0.0813856600000000 ] - [ -0.0953994800000000, -0.0271334900000000, -0.0810615100000000 ] - [ 0.0576231900000000, -0.0052875600000000, -0.0284666100000000 ] - [ 0.0876582900000000, -0.0395763700000000, -0.0303088200000000 ] - [ 0.0529094700000000, -0.0068604000000000, -0.0254315300000000 ] - [ 0.0529990000000000, -0.0063869800000000, -0.0256027000000000 ] - [ -0.0487844500000000, -0.0170010800000000, 0.0317120600000000 ] - [ -0.0540466000000000, -0.0058044600000000, 0.0253612100000000 ] - [ -0.0533670800000000, -0.0061664300000000, 0.0255537900000000 ] - [ -0.0527830400000000, -0.0068537800000000, 0.0253060600000000 ] - [ -0.0534778600000000, 0.0061838400000000, 0.0253149500000000 ] - [ -0.0527288700000000, 0.0072548000000000, 0.0259635100000000 ] - [ -0.0534372100000000, 0.0067287700000000, 0.0248893200000000 ] - [ -0.0527896500000000, 0.0067526800000000, 0.0255130900000000 ] - [ 0.0529996800000000, 0.0070151100000000, -0.0252760400000000 ] - [ 0.0529322200000000, 0.0059829100000000, -0.0253562400000000 ] - [ 0.0527929600000000, 0.0067730900000000, -0.0254102600000000 ] - [ 0.0529119500000000, 0.0071033100000000, -0.0249649700000000 ]- atom: 49 displacement: [ -0.0099990696384454, 0.0000000000000000, -0.0001364051521034 ] forces: - [ -0.0166792800000000, -0.0086147200000000, -0.0155153100000000 ] - [ -0.0170292500000000, -0.0066730700000000, -0.0151755900000000 ] - [ -0.0181910100000000, -0.0073324900000000, -0.0159411100000000 ] - [ -0.0181968300000000, -0.0073540300000000, -0.0159828300000000 ] - [ 0.0178161500000000, -0.0072033000000000, 0.0155919500000000 ] - [ 0.0178050500000000, -0.0072504300000000, 0.0164805800000000 ] - [ 0.0181516200000000, -0.0073760400000000, 0.0160069100000000 ] - [ 0.0181434400000000, -0.0072819500000000, 0.0159431900000000 ] - [ 0.0183853900000000, 0.0075508300000000, 0.0162771500000000 ] - [ 0.0184358100000000, 0.0081607400000000, 0.0167090500000000 ] - [ 0.0181868600000000, 0.0074378800000000, 0.0160347900000000 ] - [ 0.0178782900000000, 0.0073711900000000, 0.0155367800000000 ] - [ -0.0175236800000000, 0.0070796200000000, -0.0162202300000000 ] - [ -0.0181852300000000, 0.0074244300000000, -0.0159858700000000 ] - [ -0.0181328700000000, 0.0071973300000000, -0.0156202300000000 ] - [ -0.0181964600000000, 0.0073731400000000, -0.0160034800000000 ] - [ -0.0116396800000000, -0.0156684300000000, 0.0500033700000000 ] - [ -0.0134353900000000, -0.0159725300000000, 0.0536526100000000 ] - [ -0.0143306500000000, -0.0155152600000000, 0.0533690500000000 ] - [ -0.0139326000000000, -0.0153077700000000, 0.0533100600000000 ] - [ 0.0099200000000000, -0.0174364400000000, -0.0465436800000000 ] - [ 0.0130983200000000, -0.0150786600000000, -0.0539764000000000 ] - [ 0.0139832200000000, -0.0153381400000000, -0.0533338800000000 ] - [ 0.0143177700000000, -0.0155219600000000, -0.0533517000000000 ] - [ 0.0139707200000000, 0.0155091400000000, -0.0532081100000000 ] - [ 0.0145886800000000, 0.0157746400000000, -0.0532896800000000 ] - [ 0.0137916800000000, 0.0153389400000000, -0.0532744500000000 ] - [ 0.0143719000000000, 0.0155005800000000, -0.0533329100000000 ] - [ -0.0144720700000000, 0.0156163800000000, 0.0533666100000000 ] - [ -0.0140583400000000, 0.0154194600000000, 0.0531668800000000 ] - [ -0.0142978100000000, 0.0154555500000000, 0.0533104200000000 ] - [ -0.0141306500000000, 0.0155984300000000, 0.0535046400000000 ] - [ -0.0061063100000000, -0.0169301300000000, 0.0155762300000000 ] - [ -0.0064136800000000, -0.0175512700000000, 0.0151874400000000 ] - [ -0.0060692700000000, -0.0173988200000000, 0.0158976000000000 ] - [ -0.0066942900000000, -0.0174365700000000, 0.0156650600000000 ] - [ 0.0067610200000000, -0.0224722300000000, -0.0166101400000000 ] - [ 0.0065109100000000, -0.0171369700000000, -0.0157912700000000 ] - [ 0.0064363100000000, -0.0171102500000000, -0.0158946700000000 ] - [ 0.0061404600000000, -0.0174141200000000, -0.0158782600000000 ] - [ 0.0062065400000000, 0.0172242400000000, -0.0161285400000000 ] - [ 0.0061080200000000, 0.0173779800000000, -0.0158134000000000 ] - [ 0.0061790400000000, 0.0175325600000000, -0.0158372200000000 ] - [ 0.0061549600000000, 0.0173372800000000, -0.0158438700000000 ] - [ -0.0058559700000000, 0.0173452100000000, 0.0156920400000000 ] - [ -0.0061964500000000, 0.0173555000000000, 0.0158995900000000 ] - [ -0.0061350400000000, 0.0173839100000000, 0.0158558100000000 ] - [ -0.0062240100000000, 0.0175618700000000, 0.0158131300000000 ] - [ 0.0013667300000000, -0.0077084800000000, -0.0505851900000000 ] - [ -0.0967118600000000, 0.0271885700000000, -0.0820975300000000 ] - [ -0.0951219800000000, 0.0271791900000000, -0.0808393900000000 ] - [ -0.0960114000000000, 0.0270248500000000, -0.0813089000000000 ] - [ 0.0967441400000000, 0.0269572600000000, 0.0819684100000000 ] - [ 0.0394374300000000, 0.0263448800000000, 0.0462251500000000 ] - [ 0.0960029200000000, 0.0270358700000000, 0.0812857200000000 ] - [ 0.0951942600000000, 0.0274290500000000, 0.0808429900000000 ] - [ 0.0960145600000000, -0.0271038600000000, 0.0813403500000000 ] - [ 0.0954492800000000, -0.0273889400000000, 0.0811452500000000 ] - [ 0.0960732100000000, -0.0268983000000000, 0.0810995500000000 ] - [ 0.0955091400000000, -0.0271020100000000, 0.0811646600000000 ] - [ -0.0957355500000000, -0.0273064800000000, -0.0811620800000000 ] - [ -0.0958537300000000, -0.0270013400000000, -0.0812794700000000 ] - [ -0.0955126600000000, -0.0270810300000000, -0.0810701600000000 ] - [ -0.0961847700000000, -0.0270611700000000, -0.0813852100000000 ] - [ 0.0483099200000000, -0.0083577300000000, -0.0222255800000000 ] - [ 0.0176404900000000, 0.0267618600000000, -0.0202105300000000 ] - [ 0.0529762500000000, -0.0067966400000000, -0.0252203700000000 ] - [ 0.0529013000000000, -0.0072735800000000, -0.0250516000000000 ] - [ -0.0570882400000000, 0.0032752200000000, 0.0190138700000000 ] - [ -0.0518142400000000, -0.0078462500000000, 0.0252571400000000 ] - [ -0.0525096000000000, -0.0074894700000000, 0.0250949800000000 ] - [ -0.0531002200000000, -0.0068033800000000, 0.0253411400000000 ] - [ -0.0524143200000000, 0.0074767900000000, 0.0253351700000000 ] - [ -0.0531528700000000, 0.0064061300000000, 0.0246995800000000 ] - [ -0.0524419400000000, 0.0069315900000000, 0.0257646400000000 ] - [ -0.0531006300000000, 0.0069025400000000, 0.0251468700000000 ] - [ 0.0528891100000000, 0.0066425600000000, -0.0253680500000000 ] - [ 0.0529546600000000, 0.0076712700000000, -0.0252841200000000 ] - [ 0.0530934600000000, 0.0068839200000000, -0.0252444100000000 ] - [ 0.0529818100000000, 0.0065558800000000, -0.0256909900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0181704100000000, -0.0072819200000000, -0.0135804800000000 ] - [ -0.0184378500000000, -0.0075435600000000, -0.0162439500000000 ] - [ -0.0181742800000000, -0.0073023700000000, -0.0159132800000000 ] - [ -0.0181494500000000, -0.0073007200000000, -0.0159216400000000 ] - [ 0.0182281500000000, -0.0074301600000000, 0.0160584600000000 ] - [ 0.0179531700000000, -0.0083248000000000, 0.0154157400000000 ] - [ 0.0181548800000000, -0.0073175500000000, 0.0159376100000000 ] - [ 0.0181698200000000, -0.0072508600000000, 0.0158732300000000 ] - [ 0.0182231800000000, 0.0073457300000000, 0.0159165400000000 ] - [ 0.0187728800000000, 0.0083571800000000, 0.0171246300000000 ] - [ 0.0181382300000000, 0.0072859900000000, 0.0160117700000000 ] - [ 0.0180446200000000, 0.0072686600000000, 0.0157998200000000 ] - [ -0.0170831700000000, 0.0087750400000000, -0.0168941600000000 ] - [ -0.0180932000000000, 0.0072668100000000, -0.0158690100000000 ] - [ -0.0183163500000000, 0.0073697300000000, -0.0159526500000000 ] - [ -0.0181464800000000, 0.0073126500000000, -0.0159477100000000 ] - [ -0.0127969000000000, -0.0147917600000000, 0.0549975000000000 ] - [ -0.0148483200000000, -0.0156276900000000, 0.0534662700000000 ] - [ -0.0141052500000000, -0.0154629800000000, 0.0533580600000000 ] - [ -0.0142985400000000, -0.0155362700000000, 0.0534389300000000 ] - [ 0.0153382500000000, -0.0169274900000000, -0.0539148300000000 ] - [ 0.0153922400000000, -0.0158377800000000, -0.0530949500000000 ] - [ 0.0142310700000000, -0.0154781600000000, -0.0533483500000000 ] - [ 0.0141740100000000, -0.0154672500000000, -0.0533666300000000 ] - [ 0.0142027300000000, 0.0153427200000000, -0.0534410000000000 ] - [ 0.0141360200000000, 0.0154004200000000, -0.0533546400000000 ] - [ 0.0142693200000000, 0.0153088800000000, -0.0531482600000000 ] - [ 0.0141527400000000, 0.0154579400000000, -0.0533643800000000 ] - [ -0.0140853400000000, 0.0153730300000000, 0.0533476700000000 ] - [ -0.0143265900000000, 0.0155808500000000, 0.0530305700000000 ] - [ -0.0141734700000000, 0.0154660200000000, 0.0533521700000000 ] - [ -0.0142633300000000, 0.0155666500000000, 0.0534560100000000 ] - [ -0.0063060500000000, -0.0174690000000000, 0.0159775800000000 ] - [ -0.0050556800000000, -0.0155831900000000, 0.0163130700000000 ] - [ -0.0061697400000000, -0.0174369000000000, 0.0159065100000000 ] - [ -0.0063015300000000, -0.0177120000000000, 0.0158812700000000 ] - [ 0.0099371200000000, -0.0058428900000000, -0.0142428700000000 ] - [ 0.0059618900000000, -0.0176296500000000, -0.0158848400000000 ] - [ 0.0053089900000000, -0.0142715800000000, -0.0160749700000000 ] - [ 0.0062080900000000, -0.0174357100000000, -0.0158732000000000 ] - [ 0.0062900500000000, 0.0173991300000000, -0.0158901900000000 ] - [ 0.0062348400000000, 0.0174018400000000, -0.0159028400000000 ] - [ 0.0061568200000000, 0.0174433600000000, -0.0158543800000000 ] - [ 0.0061717300000000, 0.0173983400000000, -0.0158719900000000 ] - [ -0.0061571400000000, 0.0174623600000000, 0.0159665400000000 ] - [ -0.0061419800000000, 0.0174060900000000, 0.0160193000000000 ] - [ -0.0061566400000000, 0.0174600700000000, 0.0158986300000000 ] - [ -0.0062224000000000, 0.0174458600000000, 0.0158450900000000 ] - [ -0.0611164600000000, -0.0379621100000000, -0.0760048500000000 ] - [ -0.0958898000000000, 0.0272501300000000, -0.0810402800000000 ] - [ -0.0958739400000000, 0.0268217300000000, -0.0813053600000000 ] - [ -0.0957231800000000, 0.0271141500000000, -0.0812093900000000 ] - [ 0.0956597200000000, 0.0268610700000000, 0.0809786500000000 ] - [ 0.0951033700000000, 0.0259380000000000, 0.0802240300000000 ] - [ 0.0957343100000000, 0.0271090100000000, 0.0812051000000000 ] - [ 0.0961268200000000, 0.0271392400000000, 0.0813350500000000 ] - [ 0.0958039700000000, -0.0271465800000000, 0.0812259200000000 ] - [ 0.0960844100000000, -0.0271910500000000, 0.0812183300000000 ] - [ 0.0955971200000000, -0.0271694300000000, 0.0812128800000000 ] - [ 0.0958029700000000, -0.0270774800000000, 0.0810808600000000 ] - [ -0.0960018200000000, -0.0273796300000000, -0.0813368500000000 ] - [ -0.0957004700000000, -0.0271069000000000, -0.0811606300000000 ] - [ -0.0957795500000000, -0.0272249400000000, -0.0812064300000000 ] - [ -0.0957614000000000, -0.0271267800000000, -0.0812180000000000 ] - [ 0.0543562700000000, -0.0057342800000000, -0.0258790700000000 ] - [ 0.0194878000000000, 0.0242640000000000, -0.0187455500000000 ] - [ 0.0528649900000000, -0.0068531000000000, -0.0253536800000000 ] - [ 0.0533544400000000, -0.0066273300000000, -0.0256594200000000 ] - [ -0.0623654400000000, 0.0106879300000000, 0.0085362000000000 ] - [ -0.0532616300000000, -0.0068717000000000, 0.0257469600000000 ] - [ -0.0528708500000000, -0.0066873900000000, 0.0257356000000000 ] - [ -0.0529787700000000, -0.0068169300000000, 0.0253633600000000 ] - [ -0.0536269800000000, 0.0077594000000000, 0.0255762800000000 ] - [ -0.0530153400000000, 0.0069706300000000, 0.0253365500000000 ] - [ -0.0528424400000000, 0.0069040900000000, 0.0254985700000000 ] - [ -0.0528802800000000, 0.0068102700000000, 0.0253023100000000 ] - [ 0.0528701700000000, 0.0069747700000000, -0.0253966900000000 ] - [ 0.0529721300000000, 0.0072065000000000, -0.0249451400000000 ] - [ 0.0528939300000000, 0.0068249000000000, -0.0253755800000000 ] - [ 0.0531052100000000, 0.0067066700000000, -0.0251815200000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0181360900000000, -0.0073982100000000, -0.0183347400000000 ] - [ -0.0178596600000000, -0.0070995500000000, -0.0156687600000000 ] - [ -0.0181296600000000, -0.0073375000000000, -0.0159953300000000 ] - [ -0.0181549600000000, -0.0073457800000000, -0.0159942200000000 ] - [ 0.0180779100000000, -0.0072149700000000, 0.0158584700000000 ] - [ 0.0183460500000000, -0.0063372100000000, 0.0164868800000000 ] - [ 0.0181495800000000, -0.0073299900000000, 0.0159813900000000 ] - [ 0.0181342300000000, -0.0074008700000000, 0.0160491000000000 ] - [ 0.0180816900000000, 0.0073001600000000, 0.0160036500000000 ] - [ 0.0175391200000000, 0.0062972200000000, 0.0148014800000000 ] - [ 0.0181678900000000, 0.0073646700000000, 0.0159093700000000 ] - [ 0.0182620400000000, 0.0073826800000000, 0.0161354600000000 ] - [ -0.0192192100000000, 0.0058856600000000, -0.0150299300000000 ] - [ -0.0182130900000000, 0.0073783200000000, -0.0160503800000000 ] - [ -0.0179851600000000, 0.0072755200000000, -0.0159647700000000 ] - [ -0.0181576200000000, 0.0073338200000000, -0.0159707200000000 ] - [ -0.0154806900000000, -0.0161338700000000, 0.0517433800000000 ] - [ -0.0135473700000000, -0.0153135700000000, 0.0532593300000000 ] - [ -0.0142891400000000, -0.0154697800000000, 0.0533727900000000 ] - [ -0.0140956400000000, -0.0154000700000000, 0.0532925500000000 ] - [ 0.0130168700000000, -0.0140069900000000, -0.0527731500000000 ] - [ 0.0130056200000000, -0.0150930500000000, -0.0536283700000000 ] - [ 0.0141556500000000, -0.0154543100000000, -0.0533792500000000 ] - [ 0.0142161800000000, -0.0154658800000000, -0.0533613800000000 ] - [ 0.0141842400000000, 0.0155882900000000, -0.0532910400000000 ] - [ 0.0142534300000000, 0.0155317700000000, -0.0533733200000000 ] - [ 0.0141053000000000, 0.0156174200000000, -0.0535767200000000 ] - [ 0.0142316600000000, 0.0154724900000000, -0.0533636600000000 ] - [ -0.0143045600000000, 0.0155586800000000, 0.0533793600000000 ] - [ -0.0140464400000000, 0.0153462500000000, 0.0536910800000000 ] - [ -0.0142153900000000, 0.0154663800000000, 0.0533749500000000 ] - [ -0.0141283900000000, 0.0153669800000000, 0.0532749700000000 ] - [ -0.0060198400000000, -0.0173681500000000, 0.0157775400000000 ] - [ -0.0072403700000000, -0.0192525200000000, 0.0154504000000000 ] - [ -0.0061538900000000, -0.0174043400000000, 0.0158478300000000 ] - [ -0.0060213200000000, -0.0171290500000000, 0.0158679800000000 ] - [ 0.0024567200000000, -0.0288450900000000, -0.0174645100000000 ] - [ 0.0063575700000000, -0.0172163100000000, -0.0158719700000000 ] - [ 0.0070384900000000, -0.0206578900000000, -0.0156756100000000 ] - [ 0.0061156100000000, -0.0174070900000000, -0.0158819400000000 ] - [ 0.0060294800000000, 0.0174474600000000, -0.0158607800000000 ] - [ 0.0060871600000000, 0.0174419400000000, -0.0158532000000000 ] - [ 0.0061651900000000, 0.0174007100000000, -0.0159079900000000 ] - [ 0.0061515900000000, 0.0174454700000000, -0.0158861200000000 ] - [ -0.0061611800000000, 0.0173807100000000, 0.0157873500000000 ] - [ -0.0061787300000000, 0.0174422200000000, 0.0157465400000000 ] - [ -0.0061658300000000, 0.0173837100000000, 0.0158553300000000 ] - [ -0.0060952600000000, 0.0173977000000000, 0.0159072200000000 ] - [ -0.1296267600000000, 0.0908962900000000, -0.0862507700000000 ] - [ -0.0956966900000000, 0.0269480100000000, -0.0814096900000000 ] - [ -0.0957084400000000, 0.0273656500000000, -0.0811519200000000 ] - [ -0.0958645900000000, 0.0270763600000000, -0.0812405300000000 ] - [ 0.0959321600000000, 0.0273311600000000, 0.0814756000000000 ] - [ 0.0966876300000000, 0.0282068800000000, 0.0823562100000000 ] - [ 0.0958545200000000, 0.0270830300000000, 0.0812433200000000 ] - [ 0.0954608400000000, 0.0270507700000000, 0.0811052700000000 ] - [ 0.0957872500000000, -0.0270477200000000, 0.0812259700000000 ] - [ 0.0954991900000000, -0.0270062200000000, 0.0812352100000000 ] - [ 0.0959933800000000, -0.0270227500000000, 0.0812353500000000 ] - [ 0.0957866400000000, -0.0271207300000000, 0.0813678800000000 ] - [ -0.0955846600000000, -0.0268186300000000, -0.0811062000000000 ] - [ -0.0958902900000000, -0.0270875500000000, -0.0812890900000000 ] - [ -0.0958081100000000, -0.0269706600000000, -0.0812480900000000 ] - [ -0.0958282100000000, -0.0270685200000000, -0.0812328200000000 ] - [ 0.0515033400000000, -0.0079186600000000, -0.0247463200000000 ] - [ 0.0854174400000000, -0.0371828800000000, -0.0316783400000000 ] - [ 0.0530234500000000, -0.0067992400000000, -0.0252955600000000 ] - [ 0.0525281700000000, -0.0070198900000000, -0.0249820500000000 ] - [ -0.0437582300000000, -0.0238120800000000, 0.0414248400000000 ] - [ -0.0526205900000000, -0.0067907500000000, 0.0249085200000000 ] - [ -0.0530126300000000, -0.0069645900000000, 0.0248968900000000 ] - [ -0.0529059400000000, -0.0068355200000000, 0.0252830500000000 ] - [ -0.0522676900000000, 0.0059085100000000, 0.0250709200000000 ] - [ -0.0528725600000000, 0.0066788900000000, 0.0253071500000000 ] - [ -0.0530416300000000, 0.0067482300000000, 0.0251402200000000 ] - [ -0.0530082700000000, 0.0068460200000000, 0.0253530900000000 ] - [ 0.0530142300000000, 0.0066762300000000, -0.0252516900000000 ] - [ 0.0528996700000000, 0.0064436200000000, -0.0256978000000000 ] - [ 0.0529927400000000, 0.0068291600000000, -0.0252737100000000 ] - [ 0.0527848500000000, 0.0069533700000000, -0.0254714100000000 ]- atom: 49 displacement: [ -0.0016538461817139, 0.0000000000000000, 0.0098622914582378 ] forces: - [ -0.0197745000000000, -0.0036548800000000, -0.0107276700000000 ] - [ -0.0185326500000000, -0.0074823800000000, -0.0162607000000000 ] - [ -0.0181201000000000, -0.0072491200000000, -0.0159646200000000 ] - [ -0.0181469800000000, -0.0073144800000000, -0.0159526100000000 ] - [ 0.0184337200000000, -0.0073911400000000, 0.0160499100000000 ] - [ 0.0179718200000000, -0.0075568900000000, 0.0164666600000000 ] - [ 0.0181684100000000, -0.0073071800000000, 0.0159347500000000 ] - [ 0.0181676500000000, -0.0073240600000000, 0.0159433400000000 ] - [ 0.0180456200000000, 0.0071857500000000, 0.0158382100000000 ] - [ 0.0184048200000000, 0.0082842400000000, 0.0166092800000000 ] - [ 0.0181628700000000, 0.0073017900000000, 0.0159283700000000 ] - [ 0.0181386200000000, 0.0076496500000000, 0.0162233900000000 ] - [ -0.0196322600000000, 0.0060635600000000, -0.0155392200000000 ] - [ -0.0181112700000000, 0.0072813500000000, -0.0159772400000000 ] - [ -0.0183187400000000, 0.0072920900000000, -0.0161093000000000 ] - [ -0.0181554500000000, 0.0073118800000000, -0.0159654000000000 ] - [ -0.0144213200000000, -0.0152041000000000, 0.0557423900000000 ] - [ -0.0156789300000000, -0.0156956300000000, 0.0541594200000000 ] - [ -0.0141743200000000, -0.0154546900000000, 0.0533800400000000 ] - [ -0.0142594900000000, -0.0154592100000000, 0.0533979300000000 ] - [ 0.0087875900000000, -0.0168370000000000, -0.0467512300000000 ] - [ 0.0153367000000000, -0.0156887800000000, -0.0538430900000000 ] - [ 0.0142442400000000, -0.0156014100000000, -0.0534033700000000 ] - [ 0.0141904800000000, -0.0154510500000000, -0.0533567000000000 ] - [ 0.0143104000000000, 0.0155434100000000, -0.0532418200000000 ] - [ 0.0141039200000000, 0.0153651700000000, -0.0533908300000000 ] - [ 0.0144320600000000, 0.0156594700000000, -0.0536318100000000 ] - [ 0.0141363500000000, 0.0154794800000000, -0.0533260100000000 ] - [ -0.0142278800000000, 0.0154615200000000, 0.0534070300000000 ] - [ -0.0140550700000000, 0.0154689900000000, 0.0532714600000000 ] - [ -0.0141478100000000, 0.0154234200000000, 0.0533711700000000 ] - [ -0.0144104600000000, 0.0155729700000000, 0.0534451000000000 ] - [ -0.0063067600000000, -0.0176511700000000, 0.0160001600000000 ] - [ -0.0070659200000000, -0.0163867100000000, 0.0147911000000000 ] - [ -0.0061706000000000, -0.0174687500000000, 0.0158840400000000 ] - [ -0.0060303800000000, -0.0174221200000000, 0.0160353900000000 ] - [ 0.0068544500000000, -0.0148498500000000, -0.0176641300000000 ] - [ 0.0059732300000000, -0.0176800600000000, -0.0158943100000000 ] - [ 0.0062087800000000, -0.0171703500000000, -0.0163745900000000 ] - [ 0.0061515200000000, -0.0174199700000000, -0.0158880900000000 ] - [ 0.0062693100000000, 0.0172455800000000, -0.0159966400000000 ] - [ 0.0061335900000000, 0.0174654700000000, -0.0158739800000000 ] - [ 0.0061682100000000, 0.0173246200000000, -0.0159552800000000 ] - [ 0.0061528700000000, 0.0174361800000000, -0.0158978800000000 ] - [ -0.0062180600000000, 0.0174329400000000, 0.0159533200000000 ] - [ -0.0060170900000000, 0.0171771900000000, 0.0159308100000000 ] - [ -0.0062044600000000, 0.0174040800000000, 0.0158466300000000 ] - [ -0.0060476300000000, 0.0174323500000000, 0.0158539600000000 ] - [ -0.1086148700000000, 0.0260987300000000, -0.1321516100000000 ] - [ -0.0950782900000000, 0.0272942700000000, -0.0809941700000000 ] - [ -0.0960641200000000, 0.0270315200000000, -0.0812664100000000 ] - [ -0.0957474400000000, 0.0270992800000000, -0.0812243600000000 ] - [ 0.0952335400000000, 0.0273166300000000, 0.0808890700000000 ] - [ 0.1201049300000000, 0.0280477300000000, 0.0945975600000000 ] - [ 0.0957696300000000, 0.0271042100000000, 0.0812362100000000 ] - [ 0.0960692200000000, 0.0270369800000000, 0.0814046100000000 ] - [ 0.0957170800000000, -0.0270978500000000, 0.0811461500000000 ] - [ 0.0958144300000000, -0.0271537500000000, 0.0814348600000000 ] - [ 0.0959648500000000, -0.0270733800000000, 0.0813436500000000 ] - [ 0.0958039000000000, -0.0272398100000000, 0.0813997600000000 ] - [ -0.0958488100000000, -0.0270168900000000, -0.0811559100000000 ] - [ -0.0957520800000000, -0.0271433000000000, -0.0811666700000000 ] - [ -0.0959039500000000, -0.0271155900000000, -0.0811627700000000 ] - [ -0.0957006900000000, -0.0270982600000000, -0.0811853400000000 ] - [ 0.0549453400000000, -0.0059097300000000, -0.0264439800000000 ] - [ 0.0429617000000000, 0.0035811600000000, -0.0229650800000000 ] - [ 0.0529484100000000, -0.0068432700000000, -0.0254143300000000 ] - [ 0.0530950700000000, -0.0066479500000000, -0.0256665200000000 ] - [ -0.0462432600000000, -0.0239109600000000, 0.0475823800000000 ] - [ -0.0538910600000000, -0.0067651600000000, 0.0261196600000000 ] - [ -0.0530451200000000, -0.0066481400000000, 0.0253690000000000 ] - [ -0.0529545700000000, -0.0068368500000000, 0.0253584200000000 ] - [ -0.0528480200000000, 0.0074385700000000, 0.0253190900000000 ] - [ -0.0529672300000000, 0.0070020600000000, 0.0254753500000000 ] - [ -0.0534103400000000, 0.0065264800000000, 0.0252065100000000 ] - [ -0.0528717000000000, 0.0067833600000000, 0.0253147200000000 ] - [ 0.0530979600000000, 0.0067758400000000, -0.0253335700000000 ] - [ 0.0526573600000000, 0.0070013400000000, -0.0252794800000000 ] - [ 0.0528929300000000, 0.0068431600000000, -0.0252526500000000 ] - [ 0.0531461000000000, 0.0069774300000000, -0.0250114900000000 ]- atom: 49 displacement: [ 0.0016538461817139, 0.0000000000000000, -0.0098622914582378 ] forces: - [ -0.0165488400000000, -0.0109418100000000, -0.0211015900000000 ] - [ -0.0177760300000000, -0.0071554500000000, -0.0156586800000000 ] - [ -0.0181880300000000, -0.0073845700000000, -0.0159444300000000 ] - [ -0.0181615600000000, -0.0073260900000000, -0.0159669500000000 ] - [ 0.0178747800000000, -0.0072528900000000, 0.0158683300000000 ] - [ 0.0183359000000000, -0.0070739900000000, 0.0154539400000000 ] - [ 0.0181393300000000, -0.0073354000000000, 0.0159853700000000 ] - [ 0.0181403100000000, -0.0073239300000000, 0.0159833200000000 ] - [ 0.0182632000000000, 0.0074530800000000, 0.0160834500000000 ] - [ 0.0179029300000000, 0.0063432400000000, 0.0153048400000000 ] - [ 0.0181472200000000, 0.0073423600000000, 0.0159958900000000 ] - [ 0.0181736500000000, 0.0070014900000000, 0.0157145900000000 ] - [ -0.0166763200000000, 0.0085846600000000, -0.0163936200000000 ] - [ -0.0181962100000000, 0.0073606500000000, -0.0159440300000000 ] - [ -0.0179856500000000, 0.0073481900000000, -0.0158044400000000 ] - [ -0.0181516400000000, 0.0073303000000000, -0.0159558000000000 ] - [ -0.0139122800000000, -0.0157028400000000, 0.0509926000000000 ] - [ -0.0127453300000000, -0.0152322300000000, 0.0525736900000000 ] - [ -0.0142064600000000, -0.0154740000000000, 0.0533452200000000 ] - [ -0.0141302800000000, -0.0154724200000000, 0.0533309900000000 ] - [ 0.0196721800000000, -0.0140487400000000, -0.0600451500000000 ] - [ 0.0130484400000000, -0.0152373700000000, -0.0528717300000000 ] - [ 0.0141339800000000, -0.0153271800000000, -0.0533183900000000 ] - [ 0.0141910600000000, -0.0154774400000000, -0.0533666400000000 ] - [ 0.0140763000000000, 0.0153872800000000, -0.0534817900000000 ] - [ 0.0142736500000000, 0.0155608800000000, -0.0533323300000000 ] - [ 0.0139391600000000, 0.0152596700000000, -0.0530837400000000 ] - [ 0.0142402500000000, 0.0154466400000000, -0.0533967900000000 ] - [ -0.0141532900000000, 0.0154667500000000, 0.0533154600000000 ] - [ -0.0143147800000000, 0.0154523900000000, 0.0534465600000000 ] - [ -0.0142356600000000, 0.0155063700000000, 0.0533524300000000 ] - [ -0.0139773200000000, 0.0153586600000000, 0.0532807400000000 ] - [ -0.0060100700000000, -0.0171965900000000, 0.0157604300000000 ] - [ -0.0052673600000000, -0.0184613400000000, 0.0169426400000000 ] - [ -0.0061487400000000, -0.0173799300000000, 0.0158750600000000 ] - [ -0.0062890100000000, -0.0174246800000000, 0.0157170600000000 ] - [ 0.0054601800000000, -0.0200091200000000, -0.0141118500000000 ] - [ 0.0063402700000000, -0.0171762400000000, -0.0158672000000000 ] - [ 0.0061072900000000, -0.0176717100000000, -0.0153877900000000 ] - [ 0.0061664300000000, -0.0174294900000000, -0.0158699200000000 ] - [ 0.0060487200000000, 0.0176011700000000, -0.0157625600000000 ] - [ 0.0061853500000000, 0.0173845000000000, -0.0158880700000000 ] - [ 0.0061496800000000, 0.0175278600000000, -0.0158107800000000 ] - [ 0.0061647300000000, 0.0174150900000000, -0.0158642600000000 ] - [ -0.0060974800000000, 0.0174177300000000, 0.0158029000000000 ] - [ -0.0062979700000000, 0.0176725200000000, 0.0158279600000000 ] - [ -0.0061133300000000, 0.0174468500000000, 0.0159096300000000 ] - [ -0.0062645600000000, 0.0174183000000000, 0.0158977200000000 ] - [ -0.0826016800000000, 0.0273276600000000, -0.0296452900000000 ] - [ -0.0965053600000000, 0.0269077900000000, -0.0814506800000000 ] - [ -0.0955213000000000, 0.0271624600000000, -0.0811883600000000 ] - [ -0.0958424600000000, 0.0271010900000000, -0.0812279700000000 ] - [ 0.0963866700000000, 0.0268830200000000, 0.0815699600000000 ] - [ 0.0711680700000000, 0.0262134400000000, 0.0678560800000000 ] - [ 0.0958215100000000, 0.0270973900000000, 0.0812148200000000 ] - [ 0.0955247200000000, 0.0271632200000000, 0.0810429600000000 ] - [ 0.0958743000000000, -0.0271050100000000, 0.0813039200000000 ] - [ 0.0957728500000000, -0.0270494000000000, 0.0810244000000000 ] - [ 0.0956299600000000, -0.0271275400000000, 0.0811071900000000 ] - [ 0.0957894200000000, -0.0269654900000000, 0.0810486200000000 ] - [ -0.0957474400000000, -0.0271873100000000, -0.0812897900000000 ] - [ -0.0958390900000000, -0.0270600800000000, -0.0812857800000000 ] - [ -0.0956852300000000, -0.0270869900000000, -0.0812962600000000 ] - [ -0.0958903900000000, -0.0271052300000000, -0.0812669000000000 ] - [ 0.0509320000000000, -0.0077411300000000, -0.0241963100000000 ] - [ 0.0630115500000000, -0.0173066400000000, -0.0277530500000000 ] - [ 0.0529405600000000, -0.0068140200000000, -0.0252410300000000 ] - [ 0.0528004900000000, -0.0070064900000000, -0.0249913600000000 ] - [ -0.0598809600000000, 0.0109206600000000, 0.0024694100000000 ] - [ -0.0519948800000000, -0.0068919500000000, 0.0245394200000000 ] - [ -0.0528383800000000, -0.0070076700000000, 0.0252793200000000 ] - [ -0.0529316500000000, -0.0068198700000000, 0.0252941800000000 ] - [ -0.0530405700000000, 0.0062372600000000, 0.0253428000000000 ] - [ -0.0529208800000000, 0.0066535100000000, 0.0251744200000000 ] - [ -0.0524793200000000, 0.0071261500000000, 0.0254383100000000 ] - [ -0.0530187600000000, 0.0068745000000000, 0.0253439200000000 ] - [ 0.0527897700000000, 0.0068809100000000, -0.0253230400000000 ] - [ 0.0532271300000000, 0.0066635700000000, -0.0253698700000000 ] - [ 0.0529975900000000, 0.0068119000000000, -0.0254027100000000 ] - [ 0.0527449900000000, 0.0066791100000000, -0.0256536000000000 ]- atom: 65 displacement: [ 0.0099990696384454, 0.0000000000000000, 0.0001364051521034 ] forces: - [ -0.0187523400000000, -0.0070110800000000, -0.0160895600000000 ] - [ -0.0063345900000000, -0.0123780500000000, -0.0038454800000000 ] - [ -0.0181871400000000, -0.0073733900000000, -0.0160152500000000 ] - [ -0.0181334000000000, -0.0073281700000000, -0.0159339500000000 ] - [ 0.0173874100000000, -0.0081193700000000, 0.0154452600000000 ] - [ 0.0183524100000000, -0.0073426400000000, 0.0156670700000000 ] - [ 0.0180112400000000, -0.0073098800000000, 0.0160432400000000 ] - [ 0.0181626100000000, -0.0073422600000000, 0.0159922300000000 ] - [ 0.0251214600000000, 0.0023554200000000, 0.0148077600000000 ] - [ 0.0182188400000000, 0.0075287100000000, 0.0159962700000000 ] - [ 0.0182765600000000, 0.0072360500000000, 0.0157402600000000 ] - [ 0.0181663300000000, 0.0072624700000000, 0.0159202400000000 ] - [ -0.0181221200000000, 0.0073562700000000, -0.0160712200000000 ] - [ -0.0177539900000000, 0.0072303000000000, -0.0154351100000000 ] - [ -0.0181730600000000, 0.0073235100000000, -0.0159486500000000 ] - [ -0.0181043600000000, 0.0072870800000000, -0.0158607100000000 ] - [ 0.0132954300000000, -0.0016723300000000, 0.0405314900000000 ] - [ -0.0160001000000000, -0.0150557300000000, 0.0533964600000000 ] - [ -0.0138872300000000, -0.0154305500000000, 0.0531933500000000 ] - [ -0.0143925500000000, -0.0155592600000000, 0.0534061800000000 ] - [ 0.0154085100000000, -0.0154863200000000, -0.0529553100000000 ] - [ 0.0140324100000000, -0.0144324100000000, -0.0526065400000000 ] - [ 0.0142565900000000, -0.0155187700000000, -0.0533354400000000 ] - [ 0.0140742300000000, -0.0154780300000000, -0.0533595800000000 ] - [ 0.0142429300000000, 0.0155186500000000, -0.0534232500000000 ] - [ 0.0147129600000000, 0.0151245100000000, -0.0535665600000000 ] - [ 0.0140046800000000, 0.0153712100000000, -0.0530987300000000 ] - [ 0.0143462800000000, 0.0155964400000000, -0.0535797200000000 ] - [ -0.0140106300000000, 0.0153635400000000, 0.0531374300000000 ] - [ -0.0143583700000000, 0.0156043700000000, 0.0534765100000000 ] - [ -0.0143190400000000, 0.0158428000000000, 0.0536678200000000 ] - [ -0.0142098200000000, 0.0154537300000000, 0.0533658200000000 ] - [ -0.0000508500000000, -0.0272715000000000, 0.0264352100000000 ] - [ -0.0066215300000000, -0.0171758200000000, 0.0151121800000000 ] - [ -0.0064030600000000, -0.0168904700000000, 0.0156209800000000 ] - [ -0.0061726800000000, -0.0174385500000000, 0.0158628900000000 ] - [ 0.0063074500000000, -0.0189683100000000, -0.0164706700000000 ] - [ 0.0261402800000000, -0.0058627200000000, -0.0158482000000000 ] - [ 0.0061413200000000, -0.0174181800000000, -0.0158722300000000 ] - [ 0.0061239500000000, -0.0175884500000000, -0.0160231900000000 ] - [ 0.0061540100000000, 0.0174546400000000, -0.0158286300000000 ] - [ 0.0062486700000000, 0.0171172200000000, -0.0163378700000000 ] - [ 0.0061567200000000, 0.0173479600000000, -0.0158291800000000 ] - [ 0.0062395400000000, 0.0174830300000000, -0.0157814500000000 ] - [ -0.0056039100000000, 0.0174003200000000, 0.0157085800000000 ] - [ -0.0062545600000000, 0.0175226300000000, 0.0160909400000000 ] - [ -0.0062070400000000, 0.0175620600000000, 0.0158780900000000 ] - [ -0.0062278300000000, 0.0173500300000000, 0.0158742700000000 ] - [ -0.0911989300000000, 0.0285067500000000, -0.0784164900000000 ] - [ -0.0605381400000000, -0.0062679300000000, -0.0855635600000000 ] - [ -0.0958263200000000, 0.0270152700000000, -0.0812309300000000 ] - [ -0.0957461500000000, 0.0274999700000000, -0.0810740600000000 ] - [ 0.0998933700000000, 0.0365870900000000, 0.0890865200000000 ] - [ 0.0946856100000000, 0.0274148200000000, 0.0800908200000000 ] - [ 0.0953665300000000, 0.0270185000000000, 0.0810497600000000 ] - [ 0.0959515500000000, 0.0271319700000000, 0.0812383300000000 ] - [ 0.0952609300000000, -0.0277749800000000, 0.0812333400000000 ] - [ 0.0960161400000000, -0.0271666500000000, 0.0812431700000000 ] - [ 0.0952988600000000, -0.0269932500000000, 0.0806702800000000 ] - [ 0.0959544100000000, -0.0270310000000000, 0.0813245700000000 ] - [ -0.0957420000000000, -0.0270227600000000, -0.0810579700000000 ] - [ -0.0958039100000000, -0.0271413500000000, -0.0815147800000000 ] - [ -0.0959442600000000, -0.0270450000000000, -0.0813022200000000 ] - [ -0.0958279700000000, -0.0272582600000000, -0.0810237300000000 ] - [ -0.0722732500000000, 0.0092799700000000, -0.0222346500000000 ] - [ 0.0556847600000000, -0.0068187000000000, -0.0258269000000000 ] - [ 0.0525825700000000, -0.0072378100000000, -0.0242741900000000 ] - [ 0.0530642600000000, -0.0068066900000000, -0.0253846300000000 ] - [ -0.0532177500000000, -0.0067220500000000, 0.0269497300000000 ] - [ -0.0426548300000000, -0.0065484600000000, 0.0102807800000000 ] - [ -0.0529270700000000, -0.0068419600000000, 0.0253992100000000 ] - [ -0.0523381100000000, -0.0072126600000000, 0.0252250000000000 ] - [ -0.0529365300000000, 0.0065821300000000, 0.0252638400000000 ] - [ -0.0535653300000000, 0.0083367900000000, 0.0239053800000000 ] - [ -0.0525998800000000, 0.0070704100000000, 0.0250595400000000 ] - [ -0.0532785200000000, 0.0068387900000000, 0.0251196200000000 ] - [ 0.0515901900000000, 0.0075463200000000, -0.0249723700000000 ] - [ 0.0531532200000000, 0.0064394500000000, -0.0255331400000000 ] - [ 0.0535778800000000, 0.0065662300000000, -0.0256678900000000 ] - [ 0.0530360400000000, 0.0068143300000000, -0.0253164700000000 ]- atom: 65 displacement: [ -0.0099990696384454, 0.0000000000000000, -0.0001364051521034 ] forces: - [ -0.0175465800000000, -0.0076383700000000, -0.0158350300000000 ] - [ -0.0298955700000000, -0.0023645100000000, -0.0278720200000000 ] - [ -0.0181187600000000, -0.0072646500000000, -0.0158943800000000 ] - [ -0.0181760000000000, -0.0073147800000000, -0.0159791700000000 ] - [ 0.0189086900000000, -0.0065326500000000, 0.0164621400000000 ] - [ 0.0179437500000000, -0.0072977800000000, 0.0162419700000000 ] - [ 0.0182942800000000, -0.0073354100000000, 0.0158769000000000 ] - [ 0.0181438100000000, -0.0073051400000000, 0.0159300900000000 ] - [ 0.0111197600000000, 0.0124393200000000, 0.0171715900000000 ] - [ 0.0180833700000000, 0.0071140200000000, 0.0159164300000000 ] - [ 0.0180287300000000, 0.0074172000000000, 0.0161839600000000 ] - [ 0.0181410100000000, 0.0073862200000000, 0.0160104700000000 ] - [ -0.0181873400000000, 0.0072897100000000, -0.0158572500000000 ] - [ -0.0185573500000000, 0.0074056800000000, -0.0164758600000000 ] - [ -0.0181316000000000, 0.0073207400000000, -0.0159662500000000 ] - [ -0.0182043200000000, 0.0073590600000000, -0.0160593600000000 ] - [ -0.0428958000000000, -0.0299637600000000, 0.0667867000000000 ] - [ -0.0123670400000000, -0.0158640300000000, 0.0533084200000000 ] - [ -0.0144957900000000, -0.0154964100000000, 0.0535326000000000 ] - [ -0.0140003300000000, -0.0153750300000000, 0.0533255800000000 ] - [ 0.0129765900000000, -0.0154570500000000, -0.0537657300000000 ] - [ 0.0143138700000000, -0.0165143700000000, -0.0540395500000000 ] - [ 0.0141246700000000, -0.0154126500000000, -0.0533898500000000 ] - [ 0.0143136600000000, -0.0154574000000000, -0.0533692400000000 ] - [ 0.0141441200000000, 0.0154125300000000, -0.0533039500000000 ] - [ 0.0136639400000000, 0.0158019000000000, -0.0531656200000000 ] - [ 0.0143706300000000, 0.0155541700000000, -0.0536228800000000 ] - [ 0.0140354500000000, 0.0153362600000000, -0.0531504100000000 ] - [ -0.0143704200000000, 0.0155622900000000, 0.0535923900000000 ] - [ -0.0140150200000000, 0.0153209200000000, 0.0532455100000000 ] - [ -0.0140635800000000, 0.0150891100000000, 0.0530580600000000 ] - [ -0.0141797800000000, 0.0154800400000000, 0.0533640100000000 ] - [ -0.0122533200000000, -0.0074607400000000, 0.0051550500000000 ] - [ -0.0057113700000000, -0.0176584800000000, 0.0166483900000000 ] - [ -0.0059213500000000, -0.0179506800000000, 0.0161366700000000 ] - [ -0.0061480700000000, -0.0174057600000000, 0.0158878800000000 ] - [ 0.0059736500000000, -0.0158813300000000, -0.0153039000000000 ] - [ -0.0130358700000000, -0.0283863800000000, -0.0160945000000000 ] - [ 0.0061832700000000, -0.0174288600000000, -0.0158897800000000 ] - [ 0.0061978000000000, -0.0172713100000000, -0.0157386600000000 ] - [ 0.0061651400000000, 0.0173879600000000, -0.0159215300000000 ] - [ 0.0060691300000000, 0.0177326400000000, -0.0154171200000000 ] - [ 0.0061640000000000, 0.0175010200000000, -0.0159349400000000 ] - [ 0.0060809700000000, 0.0173640200000000, -0.0159768800000000 ] - [ -0.0067111600000000, 0.0174388300000000, 0.0160305500000000 ] - [ -0.0060659700000000, 0.0173234900000000, 0.0156709600000000 ] - [ -0.0061111400000000, 0.0172828400000000, 0.0158787100000000 ] - [ -0.0060888900000000, 0.0174965500000000, 0.0158788600000000 ] - [ -0.1003503900000000, 0.0256769600000000, -0.0839894700000000 ] - [ -0.1305346900000000, 0.0594872500000000, -0.0770350000000000 ] - [ -0.0957556700000000, 0.0271777800000000, -0.0812227600000000 ] - [ -0.0958339100000000, 0.0266880600000000, -0.0813751300000000 ] - [ 0.0916304000000000, 0.0175481000000000, 0.0732552300000000 ] - [ 0.0968835000000000, 0.0267926100000000, 0.0823599400000000 ] - [ 0.0962136100000000, 0.0271769100000000, 0.0813970700000000 ] - [ 0.0956370600000000, 0.0270628000000000, 0.0812038500000000 ] - [ 0.0963277100000000, -0.0264300000000000, 0.0812170300000000 ] - [ 0.0955748500000000, -0.0270320800000000, 0.0812132600000000 ] - [ 0.0962896700000000, -0.0272040700000000, 0.0817815300000000 ] - [ 0.0956381900000000, -0.0271683100000000, 0.0811222200000000 ] - [ -0.0958505100000000, -0.0271758700000000, -0.0813873800000000 ] - [ -0.0957904600000000, -0.0270640000000000, -0.0809334100000000 ] - [ -0.0956418800000000, -0.0271538700000000, -0.0811511800000000 ] - [ -0.0957624100000000, -0.0269423800000000, -0.0814299200000000 ] - [ 0.1780030300000000, -0.0220777900000000, -0.0284494200000000 ] - [ 0.0502250900000000, -0.0068265700000000, -0.0248321800000000 ] - [ 0.0533041900000000, -0.0064097900000000, -0.0263756400000000 ] - [ 0.0528229200000000, -0.0068491000000000, -0.0252657700000000 ] - [ -0.0526374700000000, -0.0069182400000000, 0.0237158000000000 ] - [ -0.0630966700000000, -0.0069702200000000, 0.0400586100000000 ] - [ -0.0529525800000000, -0.0068126700000000, 0.0252440300000000 ] - [ -0.0535424800000000, -0.0064403900000000, 0.0254297000000000 ] - [ -0.0529480300000000, 0.0070712900000000, 0.0253903500000000 ] - [ -0.0523248900000000, 0.0053389000000000, 0.0267493800000000 ] - [ -0.0532856900000000, 0.0065867100000000, 0.0255924300000000 ] - [ -0.0526128100000000, 0.0068182900000000, 0.0255355200000000 ] - [ 0.0542942100000000, 0.0061203600000000, -0.0256579700000000 ] - [ 0.0527254900000000, 0.0072246700000000, -0.0251089800000000 ] - [ 0.0523070900000000, 0.0070863100000000, -0.0249805200000000 ] - [ 0.0528557000000000, 0.0068393800000000, -0.0253412100000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0183646200000000, -0.0066333500000000, -0.0156692600000000 ] - [ -0.0213800300000000, 0.0023790900000000, -0.0173949200000000 ] - [ -0.0181554400000000, -0.0073518100000000, -0.0160087400000000 ] - [ -0.0180611900000000, -0.0074014800000000, -0.0159648800000000 ] - [ 0.0187691800000000, -0.0070732200000000, 0.0157611200000000 ] - [ 0.0179346400000000, -0.0073513100000000, 0.0162662700000000 ] - [ 0.0180906300000000, -0.0073260400000000, 0.0161587200000000 ] - [ 0.0181470300000000, -0.0073264700000000, 0.0159748300000000 ] - [ 0.0117507400000000, 0.0242739600000000, 0.0223499700000000 ] - [ 0.0183012900000000, 0.0073670300000000, 0.0162140500000000 ] - [ 0.0184635900000000, 0.0071188600000000, 0.0161788900000000 ] - [ 0.0181692200000000, 0.0072698500000000, 0.0159116400000000 ] - [ -0.0182768700000000, 0.0075765800000000, -0.0160190700000000 ] - [ -0.0187016400000000, 0.0087700600000000, -0.0139737000000000 ] - [ -0.0181233500000000, 0.0073105400000000, -0.0159279200000000 ] - [ -0.0181502700000000, 0.0075033400000000, -0.0157988500000000 ] - [ -0.0018982300000000, -0.0076102500000000, 0.0508480700000000 ] - [ -0.0139400900000000, -0.0153846000000000, 0.0533719800000000 ] - [ -0.0144039600000000, -0.0153430200000000, 0.0534494200000000 ] - [ -0.0142623500000000, -0.0155103200000000, 0.0533873100000000 ] - [ 0.0138772100000000, -0.0147890700000000, -0.0535290800000000 ] - [ 0.0140867600000000, -0.0146214500000000, -0.0535682800000000 ] - [ 0.0142171900000000, -0.0155455900000000, -0.0534162600000000 ] - [ 0.0141679100000000, -0.0154995200000000, -0.0534165100000000 ] - [ 0.0145936600000000, 0.0156377700000000, -0.0535397600000000 ] - [ 0.0136979800000000, 0.0153461900000000, -0.0543735600000000 ] - [ 0.0139531800000000, 0.0153500300000000, -0.0532342800000000 ] - [ 0.0142050100000000, 0.0154190700000000, -0.0531938000000000 ] - [ -0.0138849900000000, 0.0156679200000000, 0.0531850000000000 ] - [ -0.0145070200000000, 0.0155611400000000, 0.0533320600000000 ] - [ -0.0140945500000000, 0.0155488500000000, 0.0535420900000000 ] - [ -0.0141573300000000, 0.0154708700000000, 0.0533688400000000 ] - [ -0.0174541700000000, 0.0048461500000000, -0.0038440200000000 ] - [ -0.0062413600000000, -0.0170302300000000, 0.0155543700000000 ] - [ -0.0060804600000000, -0.0171837900000000, 0.0157494200000000 ] - [ -0.0061547000000000, -0.0174309800000000, 0.0158906800000000 ] - [ 0.0058370800000000, -0.0169016700000000, -0.0162895600000000 ] - [ 0.0218023300000000, -0.0051616800000000, -0.0152399300000000 ] - [ 0.0061216600000000, -0.0174481400000000, -0.0159109800000000 ] - [ 0.0062537300000000, -0.0174570100000000, -0.0161710100000000 ] - [ 0.0059593800000000, 0.0173914700000000, -0.0157635100000000 ] - [ 0.0057806600000000, 0.0185101000000000, -0.0150506700000000 ] - [ 0.0061748400000000, 0.0173844500000000, -0.0158440500000000 ] - [ 0.0061523800000000, 0.0173270400000000, -0.0158433900000000 ] - [ -0.0058469400000000, 0.0176073600000000, 0.0153484200000000 ] - [ -0.0062196700000000, 0.0176559600000000, 0.0158912600000000 ] - [ -0.0061948600000000, 0.0173577500000000, 0.0159092600000000 ] - [ -0.0061977500000000, 0.0173833900000000, 0.0158986700000000 ] - [ -0.0942427100000000, 0.0282060500000000, -0.0800231200000000 ] - [ -0.1285233700000000, 0.0574535400000000, -0.0763237400000000 ] - [ -0.0958216300000000, 0.0270764100000000, -0.0812505300000000 ] - [ -0.0953336300000000, 0.0272990100000000, -0.0809660400000000 ] - [ 0.1055750400000000, 0.0440482400000000, 0.1001349800000000 ] - [ 0.0947573100000000, 0.0270717800000000, 0.0809843100000000 ] - [ 0.0951141100000000, 0.0272397900000000, 0.0809298000000000 ] - [ 0.0958159000000000, 0.0271137800000000, 0.0812403000000000 ] - [ 0.0951304300000000, -0.0261870500000000, 0.0817338100000000 ] - [ 0.0962127300000000, -0.0269663000000000, 0.0814792800000000 ] - [ 0.0956980400000000, -0.0270340300000000, 0.0809116300000000 ] - [ 0.0957175500000000, -0.0271292000000000, 0.0811696600000000 ] - [ -0.0959792700000000, -0.0269633600000000, -0.0812054300000000 ] - [ -0.0949385500000000, -0.0267264800000000, -0.0812574300000000 ] - [ -0.0957343400000000, -0.0271133100000000, -0.0812400700000000 ] - [ -0.0960649500000000, -0.0272327800000000, -0.0814305400000000 ] - [ 0.0687307100000000, -0.1218909600000000, -0.0337941900000000 ] - [ 0.0529416700000000, -0.0073727600000000, -0.0249250200000000 ] - [ 0.0525089900000000, -0.0063638400000000, -0.0247105500000000 ] - [ 0.0529568400000000, -0.0067854900000000, -0.0252728000000000 ] - [ -0.0530328500000000, -0.0067857800000000, 0.0250065900000000 ] - [ -0.0531988000000000, -0.0126206600000000, 0.0224140000000000 ] - [ -0.0529219200000000, -0.0067318100000000, 0.0253883900000000 ] - [ -0.0525419600000000, -0.0067179100000000, 0.0251902700000000 ] - [ -0.0531794800000000, 0.0063931800000000, 0.0249005200000000 ] - [ -0.0514862000000000, 0.0028963800000000, 0.0288393600000000 ] - [ -0.0526919900000000, 0.0070659800000000, 0.0251701700000000 ] - [ -0.0529276400000000, 0.0069947600000000, 0.0250713100000000 ] - [ 0.0522170700000000, 0.0061063100000000, -0.0263500700000000 ] - [ 0.0533330200000000, 0.0063257800000000, -0.0255229500000000 ] - [ 0.0532026300000000, 0.0068818500000000, -0.0254897600000000 ] - [ 0.0529518000000000, 0.0067950400000000, -0.0253584700000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0179370100000000, -0.0080156100000000, -0.0162516600000000 ] - [ -0.0149361300000000, -0.0171634400000000, -0.0143966300000000 ] - [ -0.0181425400000000, -0.0072956200000000, -0.0158974800000000 ] - [ -0.0182380000000000, -0.0072525200000000, -0.0159476100000000 ] - [ 0.0175389100000000, -0.0076035600000000, 0.0161513700000000 ] - [ 0.0183679100000000, -0.0072941200000000, 0.0156416200000000 ] - [ 0.0182061400000000, -0.0073286900000000, 0.0157647400000000 ] - [ 0.0181508300000000, -0.0073317800000000, 0.0159466100000000 ] - [ 0.0243234900000000, -0.0088673500000000, 0.0099330900000000 ] - [ 0.0179973500000000, 0.0072812600000000, 0.0156998000000000 ] - [ 0.0178350500000000, 0.0075164500000000, 0.0157441300000000 ] - [ 0.0181303600000000, 0.0073882800000000, 0.0160211200000000 ] - [ -0.0180236200000000, 0.0070763600000000, -0.0159143700000000 ] - [ -0.0176283100000000, 0.0058791200000000, -0.0178638500000000 ] - [ -0.0181728500000000, 0.0073411900000000, -0.0159865000000000 ] - [ -0.0181480300000000, 0.0071480300000000, -0.0161123800000000 ] - [ -0.0267544000000000, -0.0234292500000000, 0.0559444900000000 ] - [ -0.0144532000000000, -0.0155552000000000, 0.0533634000000000 ] - [ -0.0139758000000000, -0.0155975700000000, 0.0532786600000000 ] - [ -0.0141336800000000, -0.0154333300000000, 0.0533450100000000 ] - [ 0.0145429100000000, -0.0161574000000000, -0.0531799400000000 ] - [ 0.0142762600000000, -0.0162981900000000, -0.0531435200000000 ] - [ 0.0141686400000000, -0.0153944800000000, -0.0533105300000000 ] - [ 0.0142158200000000, -0.0154422400000000, -0.0533109900000000 ] - [ 0.0138025300000000, 0.0153015200000000, -0.0531931200000000 ] - [ 0.0146777600000000, 0.0155881000000000, -0.0523629400000000 ] - [ 0.0144135200000000, 0.0155766900000000, -0.0534840400000000 ] - [ 0.0141730800000000, 0.0155152500000000, -0.0535305300000000 ] - [ -0.0144815000000000, 0.0152680900000000, 0.0535361800000000 ] - [ -0.0138715200000000, 0.0153692200000000, 0.0533862300000000 ] - [ -0.0142881100000000, 0.0153875000000000, 0.0531824300000000 ] - [ -0.0142286600000000, 0.0154664500000000, 0.0533577900000000 ] - [ 0.0047780000000000, -0.0393866100000000, 0.0350433400000000 ] - [ -0.0060973900000000, -0.0177973800000000, 0.0162161200000000 ] - [ -0.0062520300000000, -0.0176381400000000, 0.0160110300000000 ] - [ -0.0061743600000000, -0.0174020900000000, 0.0158594500000000 ] - [ 0.0064789900000000, -0.0179479900000000, -0.0154793100000000 ] - [ -0.0092007700000000, -0.0296433300000000, -0.0164949900000000 ] - [ 0.0062125100000000, -0.0173879300000000, -0.0158522300000000 ] - [ 0.0060760400000000, -0.0173684600000000, -0.0155852600000000 ] - [ 0.0063597800000000, 0.0174483600000000, -0.0159933600000000 ] - [ 0.0065462200000000, 0.0163457400000000, -0.0166942700000000 ] - [ 0.0061522900000000, 0.0174554800000000, -0.0159262800000000 ] - [ 0.0061774500000000, 0.0175072000000000, -0.0159200800000000 ] - [ -0.0064786500000000, 0.0172317100000000, 0.0163990200000000 ] - [ -0.0061056300000000, 0.0171925000000000, 0.0158813000000000 ] - [ -0.0061328300000000, 0.0174736600000000, 0.0158494000000000 ] - [ -0.0061243200000000, 0.0174542900000000, 0.0158563700000000 ] - [ -0.0972889100000000, 0.0260064000000000, -0.0823767100000000 ] - [ -0.0620463000000000, -0.0040127100000000, -0.0863489700000000 ] - [ -0.0957577700000000, 0.0271150300000000, -0.0812057500000000 ] - [ -0.0962187600000000, 0.0268905200000000, -0.0814678200000000 ] - [ 0.0858257100000000, 0.0095291600000000, 0.0614972100000000 ] - [ 0.0967985900000000, 0.0271373500000000, 0.0814470100000000 ] - [ 0.0964337700000000, 0.0269483100000000, 0.0815057400000000 ] - [ 0.0957718300000000, 0.0270791100000000, 0.0812020400000000 ] - [ 0.0964436000000000, -0.0280208500000000, 0.0807240800000000 ] - [ 0.0953738900000000, -0.0272419100000000, 0.0809780000000000 ] - [ 0.0958969400000000, -0.0271707200000000, 0.0815424100000000 ] - [ 0.0958730100000000, -0.0270779200000000, 0.0812772000000000 ] - [ -0.0956131600000000, -0.0272449500000000, -0.0812382400000000 ] - [ -0.0966326700000000, -0.0274731700000000, -0.0811904800000000 ] - [ -0.0958499600000000, -0.0270942800000000, -0.0812174600000000 ] - [ -0.0955280500000000, -0.0269701600000000, -0.0810271500000000 ] - [ 0.0371228100000000, 0.1088683300000000, -0.0160123300000000 ] - [ 0.0529536000000000, -0.0062864000000000, -0.0257535300000000 ] - [ 0.0533607700000000, -0.0072870100000000, -0.0259151300000000 ] - [ 0.0529260300000000, -0.0068759300000000, -0.0253829600000000 ] - [ -0.0528562400000000, -0.0068503100000000, 0.0256802200000000 ] - [ -0.0528677000000000, -0.0010845400000000, 0.0282478000000000 ] - [ -0.0529557700000000, -0.0069316100000000, 0.0252598800000000 ] - [ -0.0533255400000000, -0.0069525900000000, 0.0254394300000000 ] - [ -0.0527126800000000, 0.0072633800000000, 0.0257581300000000 ] - [ -0.0543979700000000, 0.0107657400000000, 0.0218273100000000 ] - [ -0.0531897600000000, 0.0066019200000000, 0.0254919400000000 ] - [ -0.0529645100000000, 0.0066760200000000, 0.0255898300000000 ] - [ 0.0536268300000000, 0.0075294500000000, -0.0242967500000000 ] - [ 0.0525521000000000, 0.0073322300000000, -0.0251278600000000 ] - [ 0.0526880400000000, 0.0067829000000000, -0.0251807300000000 ] - [ 0.0529356900000000, 0.0068690100000000, -0.0253072100000000 ]- atom: 65 displacement: [ -0.0016538461817139, 0.0000000000000000, 0.0098622914582378 ] forces: - [ -0.0182126800000000, -0.0072230500000000, -0.0154312000000000 ] - [ -0.0075710700000000, -0.0104403100000000, 0.0088645200000000 ] - [ -0.0181307300000000, -0.0072823700000000, -0.0158653200000000 ] - [ -0.0180087500000000, -0.0073853700000000, -0.0158151300000000 ] - [ 0.0186201100000000, -0.0074902800000000, 0.0161270900000000 ] - [ 0.0179376100000000, -0.0072174100000000, 0.0156293500000000 ] - [ 0.0182104600000000, -0.0072450600000000, 0.0157249900000000 ] - [ 0.0181251500000000, -0.0073107000000000, 0.0158985400000000 ] - [ 0.0164376800000000, 0.0136534500000000, 0.0234269500000000 ] - [ 0.0180864300000000, 0.0071360800000000, 0.0162059700000000 ] - [ 0.0178775800000000, 0.0073129200000000, 0.0163181800000000 ] - [ 0.0181453700000000, 0.0073696700000000, 0.0160346900000000 ] - [ -0.0181437100000000, 0.0072224900000000, -0.0161683100000000 ] - [ -0.0180243400000000, 0.0073328600000000, -0.0175541500000000 ] - [ -0.0181778900000000, 0.0073976200000000, -0.0160023000000000 ] - [ -0.0182964900000000, 0.0074076700000000, -0.0162914200000000 ] - [ -0.0308236900000000, -0.0207240100000000, 0.0692930700000000 ] - [ -0.0130893700000000, -0.0153865500000000, 0.0541208300000000 ] - [ -0.0146020400000000, -0.0158862800000000, 0.0537371200000000 ] - [ -0.0140188100000000, -0.0154042600000000, 0.0533874400000000 ] - [ 0.0119871500000000, -0.0152529800000000, -0.0534249000000000 ] - [ 0.0142800000000000, -0.0155945300000000, -0.0542272600000000 ] - [ 0.0139773300000000, -0.0153660600000000, -0.0533735000000000 ] - [ 0.0144075000000000, -0.0155792100000000, -0.0535187700000000 ] - [ 0.0146509700000000, 0.0158014300000000, -0.0534047500000000 ] - [ 0.0127861300000000, 0.0140620900000000, -0.0538289800000000 ] - [ 0.0145146300000000, 0.0155984000000000, -0.0535431900000000 ] - [ 0.0144092000000000, 0.0156478600000000, -0.0535387600000000 ] - [ -0.0139608300000000, 0.0151024200000000, 0.0532317900000000 ] - [ -0.0143117300000000, 0.0154912900000000, 0.0533114100000000 ] - [ -0.0139177400000000, 0.0154053200000000, 0.0533373100000000 ] - [ -0.0142894400000000, 0.0154988800000000, 0.0533100900000000 ] - [ 0.0050277000000000, -0.0322259200000000, 0.0421280100000000 ] - [ -0.0059151800000000, -0.0182447700000000, 0.0162804600000000 ] - [ -0.0061387800000000, -0.0177103200000000, 0.0161224200000000 ] - [ -0.0061147000000000, -0.0174456900000000, 0.0159334000000000 ] - [ 0.0065035800000000, -0.0173702200000000, -0.0157962200000000 ] - [ 0.0030945000000000, -0.0181110100000000, -0.0145920400000000 ] - [ 0.0061592700000000, -0.0174049800000000, -0.0158840500000000 ] - [ 0.0059311100000000, -0.0178475900000000, -0.0160784800000000 ] - [ 0.0060806300000000, 0.0173458100000000, -0.0158139300000000 ] - [ 0.0065103700000000, 0.0173336700000000, -0.0155351200000000 ] - [ 0.0061713200000000, 0.0174627700000000, -0.0158818400000000 ] - [ 0.0060804600000000, 0.0174566300000000, -0.0159859400000000 ] - [ -0.0061640900000000, 0.0171301700000000, 0.0150544500000000 ] - [ -0.0059312600000000, 0.0172635300000000, 0.0157732800000000 ] - [ -0.0061051100000000, 0.0173379800000000, 0.0158642600000000 ] - [ -0.0061394500000000, 0.0174211100000000, 0.0158180500000000 ] - [ -0.0995940000000000, 0.0262967200000000, -0.0833111300000000 ] - [ -0.1065055600000000, 0.0388108300000000, -0.0789301000000000 ] - [ -0.0958819500000000, 0.0270725800000000, -0.0813306600000000 ] - [ -0.0960540800000000, 0.0266847800000000, -0.0816336600000000 ] - [ 0.1009985800000000, 0.0414006000000000, 0.1032115600000000 ] - [ 0.0959927000000000, 0.0266253800000000, 0.0822090100000000 ] - [ 0.0960763500000000, 0.0266789800000000, 0.0813343500000000 ] - [ 0.0957420600000000, 0.0270422600000000, 0.0812525800000000 ] - [ 0.0958645700000000, -0.0267268400000000, 0.0812103000000000 ] - [ 0.0963686100000000, -0.0270605800000000, 0.0814836400000000 ] - [ 0.0954312800000000, -0.0269250900000000, 0.0811290500000000 ] - [ 0.0959361600000000, -0.0271273000000000, 0.0812300500000000 ] - [ -0.0957463300000000, -0.0270262000000000, -0.0812497300000000 ] - [ -0.0958158600000000, -0.0274552400000000, -0.0811376500000000 ] - [ -0.0958409000000000, -0.0270475800000000, -0.0811545700000000 ] - [ -0.0954236900000000, -0.0272096300000000, -0.0808789300000000 ] - [ 0.0786451800000000, -0.0180851500000000, -0.1744522400000000 ] - [ 0.0520056100000000, -0.0064162600000000, -0.0257284900000000 ] - [ 0.0540556800000000, -0.0061546800000000, -0.0269274900000000 ] - [ 0.0528613500000000, -0.0067723400000000, -0.0253882000000000 ] - [ -0.0512823300000000, -0.0064987600000000, 0.0241738100000000 ] - [ -0.0696275100000000, -0.0039827800000000, 0.0697783700000000 ] - [ -0.0528629500000000, -0.0068826600000000, 0.0252546700000000 ] - [ -0.0531500900000000, -0.0066312600000000, 0.0263739300000000 ] - [ -0.0529951300000000, 0.0064361400000000, 0.0249976900000000 ] - [ -0.0543356800000000, 0.0100601600000000, 0.0318915800000000 ] - [ -0.0532592200000000, 0.0066235600000000, 0.0254325000000000 ] - [ -0.0530898200000000, 0.0065601300000000, 0.0252876200000000 ] - [ 0.0534696700000000, 0.0077198600000000, -0.0234878800000000 ] - [ 0.0526845700000000, 0.0070790900000000, -0.0245914300000000 ] - [ 0.0524756200000000, 0.0070181600000000, -0.0242368600000000 ] - [ 0.0529327700000000, 0.0068499100000000, -0.0251898200000000 ]- atom: 65 displacement: [ 0.0016538461817139, 0.0000000000000000, -0.0098622914582378 ] forces: - [ -0.0180884800000000, -0.0074287100000000, -0.0164785200000000 ] - [ -0.0282524100000000, -0.0043434000000000, -0.0397637500000000 ] - [ -0.0181658200000000, -0.0073704000000000, -0.0160385600000000 ] - [ -0.0182861200000000, -0.0072745000000000, -0.0160971300000000 ] - [ 0.0176670800000000, -0.0071765300000000, 0.0157824000000000 ] - [ 0.0183539600000000, -0.0074350000000000, 0.0162752200000000 ] - [ 0.0180861900000000, -0.0074090700000000, 0.0161870000000000 ] - [ 0.0181727800000000, -0.0073475000000000, 0.0160191400000000 ] - [ 0.0198036000000000, 0.0012758600000000, 0.0086546200000000 ] - [ 0.0182070500000000, 0.0075149800000000, 0.0156910000000000 ] - [ 0.0184200800000000, 0.0073475300000000, 0.0155863300000000 ] - [ 0.0181509500000000, 0.0072905700000000, 0.0158849400000000 ] - [ -0.0181536500000000, 0.0074385700000000, -0.0157489100000000 ] - [ -0.0182797500000000, 0.0073391600000000, -0.0143376700000000 ] - [ -0.0181195800000000, 0.0072542500000000, -0.0159045300000000 ] - [ -0.0180048500000000, 0.0072520500000000, -0.0156248300000000 ] - [ 0.0019111200000000, -0.0104307200000000, 0.0376012900000000 ] - [ -0.0153406900000000, -0.0155640000000000, 0.0526017400000000 ] - [ -0.0137995700000000, -0.0150591500000000, 0.0529998800000000 ] - [ -0.0143901500000000, -0.0155426200000000, 0.0533499100000000 ] - [ 0.0164353100000000, -0.0156888500000000, -0.0533158000000000 ] - [ 0.0141549500000000, -0.0153805400000000, -0.0524833800000000 ] - [ 0.0144194400000000, -0.0155756800000000, -0.0533590200000000 ] - [ 0.0139945000000000, -0.0153645900000000, -0.0532156600000000 ] - [ 0.0137578100000000, 0.0151496100000000, -0.0533395700000000 ] - [ 0.0156091200000000, 0.0168675800000000, -0.0529123000000000 ] - [ 0.0138779600000000, 0.0153406400000000, -0.0531863900000000 ] - [ 0.0139975100000000, 0.0153069100000000, -0.0532028600000000 ] - [ -0.0144390900000000, 0.0158493200000000, 0.0534856500000000 ] - [ -0.0140827000000000, 0.0154505300000000, 0.0534194000000000 ] - [ -0.0144757300000000, 0.0155359700000000, 0.0533951300000000 ] - [ -0.0141139700000000, 0.0154452400000000, 0.0534248900000000 ] - [ -0.0178825200000000, -0.0019676100000000, -0.0111733400000000 ] - [ -0.0064298600000000, -0.0165888000000000, 0.0154783700000000 ] - [ -0.0061979700000000, -0.0171089200000000, 0.0156257200000000 ] - [ -0.0062197100000000, -0.0173835200000000, 0.0158097300000000 ] - [ 0.0058416300000000, -0.0174571500000000, -0.0159545400000000 ] - [ 0.0094138200000000, -0.0165843300000000, -0.0171327800000000 ] - [ 0.0061787100000000, -0.0174265300000000, -0.0158711900000000 ] - [ 0.0064022600000000, -0.0169778500000000, -0.0156672400000000 ] - [ 0.0062510700000000, 0.0174826100000000, -0.0159292500000000 ] - [ 0.0058234600000000, 0.0175071500000000, -0.0161876400000000 ] - [ 0.0061637400000000, 0.0173695300000000, -0.0158731000000000 ] - [ 0.0062530900000000, 0.0173735300000000, -0.0157638000000000 ] - [ -0.0061695000000000, 0.0176895100000000, 0.0166805300000000 ] - [ -0.0064091800000000, 0.0175694000000000, 0.0159855800000000 ] - [ -0.0062293300000000, 0.0174909900000000, 0.0158853800000000 ] - [ -0.0061928600000000, 0.0174101100000000, 0.0159288200000000 ] - [ -0.0919738200000000, 0.0278877900000000, -0.0790974400000000 ] - [ -0.0849170000000000, 0.0151589400000000, -0.0834565400000000 ] - [ -0.0956928200000000, 0.0271043800000000, -0.0811220400000000 ] - [ -0.0955130500000000, 0.0274901400000000, -0.0808106400000000 ] - [ 0.0904694900000000, 0.0120449600000000, 0.0586079200000000 ] - [ 0.0955609700000000, 0.0275599700000000, 0.0802289200000000 ] - [ 0.0954904000000000, 0.0274851700000000, 0.0811062100000000 ] - [ 0.0958384800000000, 0.0271357700000000, 0.0811855900000000 ] - [ 0.0957153200000000, -0.0274556200000000, 0.0812361400000000 ] - [ 0.0952084200000000, -0.0271196200000000, 0.0809721000000000 ] - [ 0.0961449700000000, -0.0272464500000000, 0.0813132600000000 ] - [ 0.0956469600000000, -0.0270550800000000, 0.0812149200000000 ] - [ -0.0958331300000000, -0.0271530500000000, -0.0811883300000000 ] - [ -0.0957563700000000, -0.0267306800000000, -0.0813052300000000 ] - [ -0.0957368000000000, -0.0271332800000000, -0.0812958600000000 ] - [ -0.0961537500000000, -0.0269757300000000, -0.0815691500000000 ] - [ 0.0270690000000000, 0.0046556600000000, 0.1250325900000000 ] - [ 0.0538892300000000, -0.0072460600000000, -0.0249292500000000 ] - [ 0.0518284300000000, -0.0074983500000000, -0.0237134900000000 ] - [ 0.0530262100000000, -0.0068831400000000, -0.0252586300000000 ] - [ -0.0546161700000000, -0.0071434200000000, 0.0264798900000000 ] - [ -0.0356547300000000, -0.0096868100000000, -0.0204319100000000 ] - [ -0.0530182500000000, -0.0067752100000000, 0.0253823800000000 ] - [ -0.0527291500000000, -0.0070182900000000, 0.0242622400000000 ] - [ -0.0528855900000000, 0.0072128900000000, 0.0256479400000000 ] - [ -0.0515669200000000, 0.0036361800000000, 0.0187882600000000 ] - [ -0.0526276200000000, 0.0070344800000000, 0.0252181300000000 ] - [ -0.0528065400000000, 0.0070930500000000, 0.0253687200000000 ] - [ 0.0524064000000000, 0.0059365800000000, -0.0271478400000000 ] - [ 0.0531992100000000, 0.0065728500000000, -0.0260528500000000 ] - [ 0.0534075600000000, 0.0066391000000000, -0.0263928700000000 ] - [ 0.0529569900000000, 0.0068072500000000, -0.0254640000000000 ]