Model name: model_name=EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000 a1: a1=[1, -1, 0] a2: a2=[1, 1, -2] a3: a3=[1, 1, 1] Species: species=Fe Lattice type: short_name=bcc Lattice constant (meters) and cohesive energy (J): a=2.86696694791317 cohesive_energy=4.004851223003315 mass=55.845 Min. tilt angle (degrees): theta_min=0.0 Max. tilt angle (degrees): theta_max=60.0 Max. denominator: max_denominator=8 Atom deletion cutoff distance (as fraction of lattice parameter): cutoff_distance=0.5 Min. number unit cell repetitions along x direction: x_repeat=1 Min. number unit cell repetitions along z direction: z_repeat=1 Min. cell height (Angstroms): min_cell_height=10.0 Offset grid fraction (as fraction of lattice parameter): offset_grid_frac=0.25 Isolated atom energy: 0.0 eV ======================================== theta = 0.0 ======================================== Energy: 0.015055634012566271 Energy: -1.513457398091305 Energy: 0.015055634012566271 Energy: -1.5134573980917123 Energy: 0.015055634012566271 Energy: -1.5134573980961004 Energy: 0.015055634012566271 Energy: -1.3136914479110833 Energy: -3.523639053328484 Energy: -1.3136914479110833 Energy: -3.523639053334839 Energy: -1.313691447910676 Energy: -3.5236390533280773 Energy: -1.3136914479110833 Energy: -3.4823306482922542 Energy: -2.156538992244119 Energy: -3.4879497673103304 Energy: -2.1650246924035397 Energy: -2.4308339699800245 Energy: -2.1540626053234657 Energy: -1.532801148247928 Energy: -1.3136914479114679 Energy: -3.523639053339611 Energy: -1.3136914479114679 Energy: -3.523639053340019 Energy: -1.3136914479110833 Energy: -3.523639053330474 Energy: -1.3136914479114679 Energy: 0.015055634012566271 Energy: -1.5134573980877317 Energy: 0.015055634012566271 Energy: -1.5134573980837511 Energy: 0.015055634012566271 Energy: -1.5134573980968917 Energy: 0.015055634012566271 Energy: -1.3136914479114679 Energy: -3.5236390533340476 Energy: -1.3136914479114679 Energy: -3.523639053333256 Energy: -1.3136914479114679 Energy: -3.523639053340019 Energy: -1.3136914479110833 minimum gb energy = -3.523639053340019 eV minimum distance = 2.35014964508624 Angstroms sigma value = 5 ======================================== theta = 24.43269767945453 ======================================== Energy: -2.0114020172930904 Energy: -1.981267103633674 Energy: -2.0098079661662127 Energy: -1.9812671039340828 Energy: -2.0085071318721885 Energy: -1.9812671035918512 Energy: -2.010620138573126 Energy: -2.5342435138351833 Energy: -2.165689440111817 Energy: -2.5342434799702556 Energy: -2.1656894401108446 Energy: -2.5342435123229268 Energy: -2.165689440109386 Energy: -2.534243482835788 Energy: -2.6774198798354925 Energy: -2.5050821767419267 Energy: -2.6774200119114386 Energy: -2.505082177082213 Energy: -2.677419937989715 Energy: -2.5050821765946623 Energy: -2.6774200329784237 Energy: -2.9664382703759 Energy: -2.7453501648304766 Energy: -2.9664373342304624 Energy: -2.745350164777469 Energy: -2.9664354135733406 Energy: -2.7453501648251275 Energy: -2.966431809912905 Energy: -2.5057226834776016 Energy: -2.624422055135906 Energy: -2.5057226835169932 Energy: -2.624422055141255 Energy: -2.5057226835524498 Energy: -2.624422055140282 Energy: -2.505722683520884 Energy: -2.0372826779870743 Energy: -2.3893560841534924 Energy: -2.037282678931096 Energy: -2.3893560841515473 Energy: -2.0372826796116246 Energy: -2.3893560841534924 Energy: -2.037282679492522 Energy: -2.0812798560282757 Energy: -2.3419601799013354 Energy: -2.0812798566519497 Energy: -2.341960180662061 Energy: -2.081279857485623 Energy: -2.341960179726307 Energy: -2.0812798548713816 Energy: -2.7498382822761265 Energy: -2.4488872686633307 Energy: -2.749838282150746 Energy: -2.4488872685495777 Energy: -2.7498382825362153 Energy: -2.4488872685330425 Energy: -2.7498382826144674 Energy: -2.893723035595484 Energy: -2.6639603548927444 Energy: -2.893723035112796 Energy: -2.663961132024702 Energy: -2.893723035923126 Energy: -2.663960355113398 Energy: -2.893723037165081 Energy: -2.59403189072798 Energy: -2.8966274902446654 Energy: -2.5940308704264528 Energy: -2.8966274905509097 Energy: -2.594028101111137 Energy: -2.8966274906369427 Energy: -2.594023130874643 Energy: -2.9128753188574623 Energy: -2.7215634142950718 Energy: -2.9128753186017944 Energy: -2.721555136514363 Energy: -2.9128753187918544 Energy: -2.7215654996870557 Energy: -2.9128753187101983 Energy: -1.9470189590185816 Energy: -2.3986168885388057 Energy: -1.9470189590059377 Energy: -2.3986169265792596 Energy: -1.9470189589889166 Energy: -2.398616911426679 Energy: -1.9470189589577924 Energy: -2.047366767103764 Energy: -2.579880146821132 Energy: -2.0473667671057094 Energy: -2.579880150476569 Energy: -2.047366767105223 Energy: -2.579880149197168 Energy: -2.0473667671057094 Energy: -2.484384581511738 Energy: -2.59300572932142 Energy: -2.4844192022258325 Energy: -2.5930057431961036 Energy: -2.484427832642222 Energy: -2.593005734376864 Energy: -2.4846729626635757 Energy: -3.0136549542989552 Energy: -2.610029709454848 Energy: -3.0136549579714136 Energy: -2.610029710796939 Energy: -3.013654962012364 Energy: -2.6100297072965915 Energy: -3.013654956928272 Energy: -2.7245656277860886 Energy: -2.7532036225440644 Energy: -2.7245656278439596 Energy: -2.7532036225712977 Energy: -2.724565627815267 Energy: -2.7532036225581673 Energy: -2.724565627779766 Energy: -2.3431513552666137 Energy: -2.7769369958223864 Energy: -2.343151357133259 Energy: -2.77693699055942 Energy: -2.343151357801144 Energy: -2.7769369947685467 Energy: -2.3431513548452014 Energy: -2.2503094265730708 Energy: -2.2539897205321386 Energy: -2.250307974699149 Energy: -2.253989720529707 Energy: -2.2503043402114282 Energy: -2.2539897205287343 Energy: -2.2503067885219132 Energy: -2.7055978122632443 Energy: -2.445939847928354 Energy: -2.705597839114745 Energy: -2.44593984324578 Energy: -2.705597816068863 Energy: -2.445939871480266 Energy: -2.705597791001822 Energy: -2.4081094714889457 Energy: -2.448976357484384 Energy: -2.408109471668793 Energy: -2.448976356474268 Energy: -2.4081094711744337 Energy: -2.4489763566123366 Energy: -2.40810947141989 Energy: -3.0403934187226684 Energy: -2.6056810782062363 Energy: -3.040390532457285 Energy: -2.605681078398242 Energy: -3.0403903789978965 Energy: -2.605681077877622 Energy: -3.0403869985872567 Energy: -2.8528255288689675 Energy: -2.709623672954807 Energy: -2.8528255577616113 Energy: -2.7096236727190783 Energy: -2.852825517198298 Energy: -2.7096236728712055 Energy: -2.8528255708361776 Energy: -2.5858248786911555 Energy: -2.2964495834378496 Energy: -2.585824932019386 Energy: -2.2964495834383354 Energy: -2.585824882708719 Energy: -2.2964495834490344 Energy: -2.5858244731336257 Energy: -2.2898668492699943 Energy: -2.409250311298421 Energy: -2.2898668492447505 Energy: -2.40925034782715 Energy: -2.289866849251559 Energy: -2.4092502985266955 Energy: -2.2898668492564225 Energy: -1.8148160703319907 Energy: -2.2571761836302735 Energy: -1.814816070302326 Energy: -2.2571761837094986 Energy: -1.8148160703212919 Energy: -2.2571761835598023 Energy: -1.814816070307189 Energy: -2.2086754794582184 Energy: -2.536052484490672 Energy: -2.2086754790387078 Energy: -2.5360524910529785 Energy: -2.2086754788821588 Energy: -2.536052485915436 Energy: -2.208675479643902 Energy: -2.911281585276669 Energy: -2.9230577505028945 Energy: -2.9112815849855003 Energy: -2.9230577502355555 Energy: -2.9112815841149113 Energy: -2.9230577509686055 Energy: -2.9112815863922705 Energy: -2.652577408924316 Energy: -2.7303335917929505 Energy: -2.6525774090492544 Energy: -2.7303335848485792 Energy: -2.652577408998722 Energy: -2.7303335845782777 Energy: -2.6525774089262613 Energy: -2.2579302691734036 Energy: -2.172616236137083 Energy: -2.2579302691768075 Energy: -2.1726162359854415 Energy: -2.257930269214254 Energy: -2.1726162357880874 Energy: -2.2579302691996643 Energy: -2.1320408027762547 Energy: -2.946873103189444 Energy: -2.1320408028700686 Energy: -2.9468731395529146 Energy: -2.1320408028525613 Energy: -2.9468731904978145 Energy: -2.1320408028467255 Energy: -2.0869900390797054 Energy: -2.2051198421253133 Energy: -2.0870039257778004 Energy: -2.2051198494250466 Energy: -2.0869843152606897 Energy: -2.2051198410860184 Energy: -2.086993094634183 Energy: -2.5555338326141737 Energy: -2.8007106789288088 Energy: -2.5555338325738544 Energy: -2.800708249226113 Energy: -2.555533832563641 Energy: -2.8007236795382253 Energy: -2.5555338325694774 Energy: -2.2887915195100885 Energy: -2.866843880386444 Energy: -2.2887822209091775 Energy: -2.8668439276263467 Energy: -2.288828703037257 Energy: -2.8668439002474173 Energy: -2.288824076088316 Energy: -2.8197172750324784 Energy: -2.82996542646746 Energy: -2.819717275190928 Energy: -2.8299654311597604 Energy: -2.819717275957534 Energy: -2.8299654292172938 Energy: -2.8197172763716956 Energy: -2.649269112295172 Energy: -2.5858807026698067 Energy: -2.649269112350081 Energy: -2.585880702671266 Energy: -2.649269112275233 Energy: -2.585880702674184 Energy: -2.649269112188227 Energy: -1.832930630731032 Energy: -2.1394609224468746 Energy: -1.8329306306824447 Energy: -2.1394609218363305 Energy: -1.8329306307174593 Energy: -2.1394609136679983 Energy: -1.832930630681472 Energy: -2.222170584366771 Energy: -2.2526617538137477 Energy: -2.222170580223297 Energy: -2.252661753803049 Energy: -2.222170580645726 Energy: -2.2526617537928364 Energy: -2.2221705891981127 Energy: -2.8029359891176657 Energy: -2.5880603938124196 Energy: -2.8029359994768814 Energy: -2.5880603938333313 Energy: -2.8029360167357273 Energy: -2.5880603938352764 Energy: -2.8029359773181235 Energy: -2.907788150731533 Energy: -2.657355697473498 Energy: -2.9077881729417956 Energy: -2.657355923637369 Energy: -2.907788179847748 Energy: -2.657356182829135 Energy: -2.907788168150818 Energy: -1.9856415022115492 Energy: -2.573811809932998 Energy: -1.9856415020856384 Energy: -2.5738118103359744 Energy: -1.9856415020763984 Energy: -2.5738118095781664 Energy: -1.9856415022290566 Energy: -2.466546723514575 Energy: -2.4372639120174266 Energy: -2.4665467234304868 Energy: -2.437263921870125 Energy: -2.4665467235067937 Energy: -2.4372639111303034 Energy: -2.46654672376591 Energy: -2.2736793678120764 Energy: -2.319361169710329 Energy: -2.273679367915131 Energy: -2.319361169714706 Energy: -2.273679367648278 Energy: -2.3193611697224874 Energy: -2.2736793679690672 Energy: -3.001091901821741 Energy: -2.5247286103046243 Energy: -3.0010457379895077 Energy: -2.5245867882901116 Energy: -3.001083757669068 Energy: -2.524241872524407 Energy: -3.0010943748075207 Energy: -2.2276562494696273 Energy: -2.282331345820674 Energy: -2.2276562236773167 Energy: -2.282331345797817 Energy: -2.2276564487149315 Energy: -2.2823313457968446 Energy: -2.2276561026265256 Energy: -3.1065608289449047 Energy: -2.822194898786089 Energy: -3.106560603794996 Energy: -2.8221948989338834 Energy: -3.1065602680638604 Energy: -2.822194898931452 Energy: -3.106560785132005 Energy: -3.082854421341337 Energy: -2.6737746397763242 Energy: -3.082870431539955 Energy: -2.6737746397515223 Energy: -3.0828593623896414 Energy: -2.6737746397884377 Energy: -3.0828648494969695 Energy: -2.482923073072544 Energy: -2.4810730646795087 Energy: -2.482895257313993 Energy: -2.481073066281202 Energy: -2.4829211789344607 Energy: -2.481073061708977 Energy: -2.482929456816809 minimum gb energy = -3.1065608289449047 eV minimum distance = 2.27411348995008 Angstroms sigma value = 401 ======================================== theta = 27.79577249602797 ======================================== Energy: -1.9190872436870965 Energy: -1.4449564940055373 Energy: -1.9190872436528716 Energy: -1.4449564938543351 Energy: -1.9190872434713586 Energy: -1.4449564939305133 Energy: -1.9190872435861277 Energy: -2.1298053762981985 Energy: -2.103835548496904 Energy: -2.129805376299854 Energy: -2.1038355484886244 Energy: -2.1298053762954385 Energy: -2.103835548496352 Energy: -2.1298053763086866 Energy: -2.7281254485801543 Energy: -1.8921398592006062 Energy: -2.728125448572978 Energy: -1.8921398592011582 Energy: -2.7281254485801543 Energy: -1.8921398592077823 Energy: -2.7281254485823623 Energy: -2.1476319670324306 Energy: -2.2054527187138593 Energy: -2.1476319670263577 Energy: -2.2054527187149633 Energy: -2.1476319670379507 Energy: -2.2054527187144113 Energy: -2.147631967032982 Energy: -2.481825445150416 Energy: -2.2487056172941986 Energy: -2.481825410055611 Energy: -2.248705617291991 Energy: -2.481825401989807 Energy: -2.2487056172925426 Energy: -2.4818254050002504 Energy: -1.9564306052740756 Energy: -2.1893549439437603 Energy: -1.9564306057464003 Energy: -2.1893549439465203 Energy: -1.9564306063814696 Energy: -2.1893549439470728 Energy: -1.956430605771241 Energy: -1.7708287583574522 Energy: -2.4793385113228426 Energy: -1.770828758346412 Energy: -2.4793381954600604 Energy: -1.7708287583502758 Energy: -2.4793438240989882 Energy: -1.7708287583574522 Energy: -2.0470195250660255 Energy: -2.4096238755854804 Energy: -2.0470195251438095 Energy: -2.409623881827123 Energy: -2.047019525082034 Energy: -2.409623875267118 Energy: -2.047019525106874 Energy: -1.914025675740179 Energy: -2.422740833398223 Energy: -1.9140256757594996 Energy: -2.4229560935238377 Energy: -1.914025675412432 Energy: -2.4226690215209197 Energy: -1.914025675262384 Energy: -2.3611110370121406 Energy: -2.3983547632225037 Energy: -2.3611110359814766 Energy: -2.398354758717854 Energy: -2.361111036226973 Energy: -2.3983547565709142 Energy: -2.3611110354092877 Energy: -2.1221528569909287 Energy: -2.491297811192104 Energy: -2.1221528569964487 Energy: -2.4912978111943125 Energy: -2.1221528569892727 Energy: -2.491297811202592 Energy: -2.122152856988721 Energy: -2.4798618430941493 Energy: -2.057068650236158 Energy: -2.4798618444719303 Energy: -2.057068650293016 Energy: -2.4798618353450514 Energy: -2.057068650299088 Energy: -2.4798618386198106 Energy: -2.3513583054929668 Energy: -2.093835639228693 Energy: -2.3513583054935188 Energy: -2.093836165110348 Energy: -2.3513583054918628 Energy: -2.0938375143100036 Energy: -2.3513583054940703 Energy: -1.9839101853530734 Energy: -1.4449564938284403 Energy: -1.9839101853442414 Energy: -1.4449564939646877 Energy: -1.9839101853464494 Energy: -1.4449564938598551 Energy: -1.9839101852808099 Energy: -2.292124649484943 Energy: -1.9410341815863976 Energy: -2.2921246494821834 Energy: -1.9410341875902217 Energy: -2.292124649481079 Energy: -1.9410341870522072 Energy: -2.2921246494838394 Energy: -2.1700917190572366 Energy: -2.01849155102401 Energy: -2.1700917218652407 Energy: -2.0184915510510586 Energy: -2.1700917188216766 Energy: -2.018491551054923 Energy: -2.1700917238135053 Energy: -2.147631966997101 Energy: -2.1181623090741453 Energy: -2.147631966999861 Energy: -2.118162309117202 Energy: -2.147631967005933 Energy: -2.118162309320244 Energy: -2.1476319670092456 Energy: -2.4818254092886103 Energy: -2.167944102633586 Energy: -2.481825435046369 Energy: -2.1679441022186707 Energy: -2.481825436977571 Energy: -2.167944103676444 Energy: -2.481825367391565 Energy: -1.9564306095458748 Energy: -2.1893549439470728 Energy: -1.956430609187817 Energy: -2.1893549439454167 Energy: -1.956430608396578 Energy: -2.1893549439454167 Energy: -1.9564306086475944 Energy: -1.7708287583707008 Energy: -2.479330130685578 Energy: -1.7708287583695967 Energy: -2.4793290687388305 Energy: -1.7708287583712528 Energy: -2.4793333501832255 Energy: -1.7708287583624203 Energy: -2.0979812483890643 Energy: -2.473539735822041 Energy: -2.0979812963335425 Energy: -2.4735372783175538 Energy: -2.0979812079205358 Energy: -2.4735849863308883 Energy: -2.097981619342319 Energy: -1.9993020231844894 Energy: -2.220633025205168 Energy: -1.9993020232142984 Energy: -2.2206330251792235 Energy: -1.9993020231817293 Energy: -2.220633024959069 Energy: -1.9993020231872494 Energy: -2.2114023405276395 Energy: -2.3983547631816546 Energy: -2.2114023405580006 Energy: -2.398354764212921 Energy: -2.2114023405121834 Energy: -2.398354765674558 Energy: -2.2114023404459915 Energy: -1.9600712697181104 Energy: -2.4912978112152886 Energy: -1.96007126971535 Energy: -2.49129781120204 Energy: -1.960071269713142 Energy: -2.491297811170023 Energy: -1.960071269713142 Energy: -2.479861844679388 Energy: -2.057068650669842 Energy: -2.4798618474895497 Energy: -2.057068650654938 Energy: -2.4798618334077775 Energy: -2.057068650480601 Energy: -2.479861834629439 Energy: -2.5727493915392543 Energy: -2.093834373253699 Energy: -2.572922216621821 Energy: -2.093834851045194 Energy: -2.5739983482852398 Energy: -2.093836311726846 Energy: -2.578150065164237 Energy: -1.9190872435590791 Energy: -1.44495649374619 Energy: -1.9190872433632138 Energy: -1.4449564939023603 Energy: -1.9190872433129806 Energy: -1.444956493920025 Energy: -1.9190872433013881 Energy: -2.1298053763257996 Energy: -2.103835548481448 Energy: -2.129805376314759 Energy: -2.1038355484935924 Energy: -2.1298053763086866 Energy: -2.1038355484902804 Energy: -2.129805376307583 Energy: -2.7281254485564177 Energy: -1.8921398592039183 Energy: -2.728125448503474 Energy: -1.8921398592055743 Energy: -2.7281254485304727 Energy: -1.8921398592083347 Energy: -2.728125448500162 Energy: -2.1476319670037256 Energy: -2.2054527187160673 Energy: -2.1476319670092456 Energy: -2.2054527187160673 Energy: -2.1476319670186297 Energy: -2.2054527187144113 Energy: -2.147631967032982 Energy: -2.4818254242797027 Energy: -2.248705617299167 Energy: -2.4818254209166217 Energy: -2.248705617296959 Energy: -2.4818254135262343 Energy: -2.2487056172997186 Energy: -2.481825438122502 Energy: -1.9564306036231967 Energy: -2.1893549439476243 Energy: -1.9564306063423265 Energy: -2.1893549439465203 Energy: -1.956430605596302 Energy: -2.1893549439492803 Energy: -1.956430606480832 Energy: -1.7708287583624203 Energy: -2.479327312308095 Energy: -1.7708287583695967 Energy: -2.4793369483991845 Energy: -1.7708287583557962 Energy: -2.4793367447974446 Energy: -1.770828758345308 Energy: -2.047019525156506 Energy: -2.4096238698327235 Energy: -2.047019525204531 Energy: -2.409623868258525 Energy: -2.047019525152089 Energy: -2.4096238629742284 Energy: -2.0470195250980425 Energy: -1.914025675729741 Energy: -2.4227537511604478 Energy: -1.9140256759493428 Energy: -2.4227525111518244 Energy: -1.9140256754742577 Energy: -2.422656366918522 Energy: -1.9140256759040772 Energy: -2.361111036740699 Energy: -2.3983547627204205 Energy: -2.361111036853812 Energy: -2.3983547654108452 Energy: -2.361111036536554 Energy: -2.3983547585402056 Energy: -2.361111036206047 Energy: -2.122152856984857 Energy: -2.491297811187136 Energy: -2.122152856988169 Energy: -2.491297811155721 Energy: -2.1221528569826487 Energy: -2.4912978111788555 Energy: -2.1221528569892727 Energy: -2.479861842712305 Energy: -2.057068650597026 Energy: -2.4798618467165268 Energy: -2.0570686506439477 Energy: -2.4798618388173814 Energy: -2.057068650801172 Energy: -2.479861841021129 Energy: -2.3513583054940703 Energy: -2.0938340347589217 Energy: -2.3513583054918628 Energy: -2.0938340036032006 Energy: -2.3513583054924143 Energy: -2.0938343115315585 Energy: -2.351358305496831 Energy: -1.9839101853409293 Energy: -1.4449564937947676 Energy: -1.9839101853939227 Energy: -1.4449564938808317 Energy: -1.9839101853872985 Energy: -1.4449564938725517 Energy: -1.9839101853370649 Energy: -2.2921246494838394 Energy: -1.9410341737065229 Energy: -2.292124649483287 Energy: -1.9410341924722494 Energy: -2.292124649481079 Energy: -1.9410341940050966 Energy: -2.292124649484391 minimum gb energy = -2.7281254485823623 eV minimum distance = 2.28802029573311 Angstroms sigma value = 311 ======================================== theta = 32.20422750397202 ======================================== Energy: -0.6707174992628296 Energy: -1.014294985954813 Energy: -0.6707174992641045 Energy: -1.0142949859560877 Energy: -0.6707174992628296 Energy: -1.0142949859592747 Energy: -0.6707174992641045 Energy: -1.3696801956944755 Energy: -1.215237916299758 Energy: -1.3696758648725589 Energy: -1.2152365759816053 Energy: -1.3696750141289096 Energy: -1.2152370675725932 Energy: -1.3696769737245786 Energy: -1.431523169461455 Energy: -1.224269111564311 Energy: -1.4315232113935485 Energy: -1.2242691116560696 Energy: -1.4315231792464966 Energy: -1.224269111612117 Energy: -1.4315231926873913 Energy: -1.5231472858688768 Energy: -1.1382587753003746 Energy: -1.5231453105953412 Energy: -1.1382587837315223 Energy: -1.5231392852913228 Energy: -1.1382588290352695 Energy: -1.5231389198845686 Energy: -0.9896632330926612 Energy: -1.092570677006864 Energy: -0.9885893539087214 Energy: -1.092570677006864 Energy: -0.9895435538331429 Energy: -1.092570677006864 Energy: -0.989679104044531 Energy: -1.3679752566772976 Energy: -1.5148443811565562 Energy: -1.3679752107217669 Energy: -1.5147874175207916 Energy: -1.3679747909404154 Energy: -1.5258316538662888 Energy: -1.3679747921375929 Energy: -1.5186889832950285 Energy: -1.7479102693680364 Energy: -1.5186890112159748 Energy: -1.74791014747872 Energy: -1.5186889887087216 Energy: -1.7479102093975334 Energy: -1.518688875583746 Energy: -1.3209827416238977 Energy: -0.8273681242916595 Energy: -1.3209827416245352 Energy: -0.8273676668463606 Energy: -1.3209827416219855 Energy: -0.8273682134630916 Energy: -1.3209827416238977 Energy: -1.2450994761736356 Energy: -0.9711525818957237 Energy: -1.2450994768578985 Energy: -0.9711525820817614 Energy: -1.2450994828590254 Energy: -0.9711525820524403 Energy: -1.2450994810406601 Energy: -1.1715308097312658 Energy: -1.5721182458251148 Energy: -1.1715308097312658 Energy: -1.5721182182093447 Energy: -1.1715308097319033 Energy: -1.5721182423763052 Energy: -1.1715308097312658 Energy: -1.2037502457332308 Energy: -1.3927909491179424 Energy: -1.2037502561795883 Energy: -1.392790948903221 Energy: -1.2037502983435844 Energy: -1.3927909493052548 Energy: -1.2037503069696935 Energy: -1.3401915135071882 Energy: -1.0440295067871523 Energy: -1.3401915134925277 Energy: -1.0440295068393914 Energy: -1.3401915135148372 Energy: -1.0440295068196606 Energy: -1.3401915135186617 Energy: -1.2962598280565059 Energy: -1.3135648032043736 Energy: -1.2962598898147781 Energy: -1.2547586063136917 Energy: -1.296259869822901 Energy: -1.2465837558270125 Energy: -1.2962599049733847 Energy: -1.4370550782918912 Energy: -1.4607763820675717 Energy: -1.4370550782912537 Energy: -1.4607763821351085 Energy: -1.4370550782912537 Energy: -1.4607763821695 Energy: -1.4370550782918912 Energy: -1.3282914686670992 Energy: -1.7113227253084238 Energy: -1.3282914707059224 Energy: -1.7113216592473248 Energy: -1.3282914682249376 Energy: -1.7113234292121262 Energy: -1.328291477869169 Energy: -0.7002865246985414 Energy: -0.9450335532465104 Energy: -0.6975762747099052 Energy: -0.945033553252247 Energy: -0.7002395839372665 Energy: -0.9450335532471478 Energy: -0.6975622062470345 Energy: -1.224544522058577 Energy: -1.2185029480764358 Energy: -1.2245445220624012 Energy: -1.2185033782073156 Energy: -1.2245445220719624 Energy: -1.218503499780649 Energy: -1.2245445220630387 Energy: -1.321965051872849 Energy: -1.332791687322057 Energy: -1.3219650519263628 Energy: -1.3327916877266115 Energy: -1.3219650519907122 Energy: -1.3327916878005226 Energy: -1.3219650518830188 Energy: -1.719047001636265 Energy: -1.608309515504433 Energy: -1.719047001702527 Energy: -1.6083095105443754 Energy: -1.7190470016661945 Energy: -1.6083095082156451 Energy: -1.7190470016490134 Energy: -1.244594742305688 Energy: -1.5741196024202437 Energy: -1.2445947424713573 Energy: -1.5741196024094075 Energy: -1.2445947422438877 Energy: -1.574119602351432 Energy: -1.2445947426446466 Energy: -1.3740979213831717 Energy: -1.1878916005839317 Energy: -1.3740979217852054 Energy: -1.1878916005832947 Energy: -1.3740979214583575 Energy: -1.187891600587119 Energy: -1.374097921132147 Energy: -1.436750223220275 Energy: -1.8006345681396168 Energy: -1.436750223214538 Energy: -1.8009478747990546 Energy: -1.4367502222021238 Energy: -1.8012010225390505 Energy: -1.4367502210623133 Energy: -1.1689305834413495 Energy: -0.872616261795147 Energy: -1.0073161650788847 Energy: -0.8726162617441829 Energy: -0.9783549592085047 Energy: -0.8726162618282925 Energy: -0.9783549580846008 Energy: -1.256028993094371 Energy: -1.6992234307817884 Energy: -1.256028993084839 Energy: -1.6992234307805136 Energy: -1.2560289931109438 Energy: -1.6992234307817884 Energy: -1.2560289931179554 Energy: -1.2081502094140384 Energy: -1.206953602894463 Energy: -1.2081502094134011 Energy: -1.206953602886177 Energy: -1.2081502094140384 Energy: -1.2069536028791652 Energy: -1.2081502094140384 Energy: -1.1040359572083864 Energy: -1.6858039267973337 Energy: -1.1040407258175553 Energy: -1.6858039332858787 Energy: -1.1040352269096465 Energy: -1.6858038760932506 Energy: -1.1040350909920016 Energy: -1.6654426253380303 Energy: -1.140498670894071 Energy: -1.5815452397668681 Energy: -1.1404986708947085 Energy: -1.3770426101064808 Energy: -1.1404986708890006 Energy: -1.4721192915533312 Energy: -1.2137987215294714 Energy: -1.4817116191344777 Energy: -1.2137982189053005 Energy: -1.4817116191230044 Energy: -1.2137986055877392 Energy: -1.481711619137665 Energy: -1.213799558062579 Energy: -1.419622882923568 Energy: -1.3486486151886463 Energy: -1.419622882923568 Energy: -1.3486486151873713 Energy: -1.4196228829229305 Energy: -1.3486486151880088 Energy: -1.4196228829242055 Energy: -1.2407873205832063 Energy: -1.7061844602640783 Energy: -1.2407873031818915 Energy: -1.706184683283794 Energy: -1.2407873173414692 Energy: -1.7061847626160043 Energy: -1.2407873091601003 Energy: -1.2364216612312309 Energy: -0.865671477209251 Energy: -1.23642166123888 Energy: -0.865671477209251 Energy: -1.236421661286657 Energy: -0.865671477209251 Energy: -1.2364216611585948 Energy: -1.322113982957758 Energy: -1.4422717395548925 Energy: -1.3221139829826172 Energy: -1.4422717686984838 Energy: -1.3221139829768802 Energy: -1.442271766325801 Energy: -1.3221139829685942 Energy: -1.1914975193366255 Energy: -1.1581296576229687 Energy: -1.19149751932069 Energy: -1.1581296576236062 Energy: -1.1914975194162443 Energy: -1.158129657621694 Energy: -1.1914975193104915 Energy: -1.3078510120229851 Energy: -1.7271570552980853 Energy: -1.3019118478311216 Energy: -1.7271568339432053 Energy: -1.3010689454989448 Energy: -1.7271569221806247 Energy: -1.3009179882114972 Energy: -1.6298553924364352 Energy: -1.732325361024702 Energy: -1.629855392534568 Energy: -1.709270668238905 Energy: -1.629855392445359 Energy: -1.7263657176233653 Energy: -1.6298553925460415 Energy: -1.4031482728848454 Energy: -1.3904521653611577 Energy: -1.4031482728842082 Energy: -1.3904521653611577 Energy: -1.4031482728842082 Energy: -1.390452165350322 Energy: -1.4031482728842082 minimum gb energy = -1.8012010225390505 eV minimum distance = 2.30937303908461 Angstroms sigma value = 39 ======================================== theta = 38.21321070173819 ======================================== Energy: -1.361845808002879 Energy: -0.9415449279606244 Energy: -1.3618458008692327 Energy: -0.9415449276809165 Energy: -1.3618458166531375 Energy: -0.9415449277576138 Energy: -1.3618458037942662 Energy: -2.1589227939155324 Energy: -1.8769545370239922 Energy: -2.158922793892246 Energy: -1.8769545526048523 Energy: -2.1589227938914934 Energy: -1.8769545490534847 Energy: -2.158922793913275 Energy: -1.3018262935769738 Energy: -1.993533818299794 Energy: -1.301826293098735 Energy: -1.993533818289296 Energy: -1.3018262931649003 Energy: -1.9935338184592069 Energy: -1.301826293339359 Energy: -2.1325862879036928 Energy: -1.9104588971416698 Energy: -2.1833925837347077 Energy: -1.9104588972003127 Energy: -2.1149951734852883 Energy: -1.9104588960949875 Energy: -2.129840700202535 Energy: -2.0421285604520008 Energy: -1.8271796439094932 Energy: -2.0421285604459833 Energy: -1.8271797074616993 Energy: -2.0421285604474875 Energy: -1.8271796227718144 Energy: -2.042128560451249 Energy: -1.7570194521924098 Energy: -1.7413739364181213 Energy: -1.7570194521863916 Energy: -1.7413741271002487 Energy: -1.7570194521743554 Energy: -1.7413732195238933 Energy: -1.7570194521548308 Energy: -1.9958352810665507 Energy: -1.9640735794826105 Energy: -1.9958352809763125 Energy: -1.964073199441771 Energy: -1.99583528101991 Energy: -1.9640735163530094 Energy: -1.995835280969542 Energy: -1.1144444917674488 Energy: -1.6582130687771222 Energy: -1.1144444917531557 Energy: -1.6582130687763699 Energy: -1.114444491768201 Energy: -1.6582130687771222 Energy: -1.114444491756917 Energy: -1.5843801439271998 Energy: -2.180350930616739 Energy: -1.5843801439279521 Energy: -2.178934925922103 Energy: -1.5843801439264475 Energy: -2.189473860962621 Energy: -1.5843801439302088 Energy: -1.036377554595341 Energy: -0.9784429707799938 Energy: -1.0363775545938367 Energy: -0.9784429698445795 Energy: -1.0363775545930844 Energy: -0.9784429707221032 Energy: -1.036377554594589 Energy: -1.9524772428708808 Energy: -1.4587613514139433 Energy: -1.9524771151536757 Energy: -1.4587613376437303 Energy: -1.9524773191992082 Energy: -1.4587613353224964 Energy: -1.9524770651258265 Energy: -1.3110265579224591 Energy: -1.958608509612552 Energy: -1.3110265579224591 Energy: -1.9586085083778704 Energy: -1.3110265579209543 Energy: -1.9586085093531553 Energy: -1.311026557920202 Energy: -1.8308480968031897 Energy: -1.9469091103531713 Energy: -1.830848096803942 Energy: -1.9469091103351512 Energy: -1.830848096803942 Energy: -1.9469091103464353 Energy: -1.830848096806199 Energy: -1.2449338079845615 Energy: -1.9098880807350425 Energy: -1.2449338079838093 Energy: -1.909888080729777 Energy: -1.2449338079845615 Energy: -1.909888080733538 Energy: -1.244933807983057 Energy: -1.9770447076879565 Energy: -1.19290155433451 Energy: -1.977044007593507 Energy: -1.1929015400793217 Energy: -2.148332513050154 Energy: -1.1929015496131221 Energy: -2.152425897532155 Energy: -1.1359215065186732 Energy: -1.9573487150291065 Energy: -1.135921506467553 Energy: -1.9573485250613285 Energy: -1.1359215065480117 Energy: -1.9573485581721137 Energy: -1.1359215065261958 Energy: -1.7262249563342735 Energy: -1.974827398710954 Energy: -1.7262249563365302 Energy: -1.9748274524766996 Energy: -1.7262249599638773 Energy: -1.9748273211840202 Energy: -1.726224960094704 Energy: -1.024429578890144 Energy: -2.2997910930796737 Energy: -1.0244295788209694 Energy: -2.205691818081827 Energy: -1.0244295789134301 Energy: -2.2992636377247417 Energy: -1.0244295788389894 Energy: -1.639185695782426 Energy: -1.815795080765208 Energy: -2.072394365275978 Energy: -1.8157752646653411 Energy: -2.0703777698344545 Energy: -1.8157910722529162 Energy: -2.0703777258356446 Energy: -1.1775717828687389 Energy: -0.9919907872793684 Energy: -1.1775717829010866 Energy: -0.9073100173596376 Energy: -1.1775717829454362 Energy: -0.9073099862828556 Energy: -1.177571782860464 Energy: -1.9889280305605483 Energy: -1.7999512029227671 Energy: -1.9889280305357233 Energy: -1.8099387684683537 Energy: -1.988928030549264 Energy: -1.8099258396231646 Energy: -1.9889280305470074 Energy: -1.078922175188478 Energy: -1.9323012525690901 Energy: -1.0789221766938402 Energy: -1.932301254624875 Energy: -1.0789221743590653 Energy: -1.9323012549166192 Energy: -1.0789221752772118 Energy: -1.719276603913342 Energy: -2.155840957473361 Energy: -1.621532236762394 Energy: -2.155840957465838 Energy: -2.0160974576330273 Energy: -2.155840957562847 Energy: -2.070288542833133 Energy: -1.9114210493069954 Energy: -2.215178852433663 Energy: -1.911421049306243 Energy: -2.220768464587138 Energy: -1.911421049306243 Energy: -2.2370701023075936 Energy: -1.9114210493084998 Energy: -1.913153221984605 Energy: -1.4576624676089647 Energy: -1.913132851427676 Energy: -1.4576624676097167 Energy: -1.9130100913460766 Energy: -1.4576624676112215 Energy: -1.9132091522985488 Energy: -1.9853090951786407 Energy: -2.010118428534588 Energy: -1.9853090951793935 Energy: -1.9739001802093032 Energy: -1.9853090951808978 Energy: -1.9272049922137053 Energy: -1.9853090951854113 Energy: -1.3358905645541392 Energy: -2.1477436196930917 Energy: -1.3358905645752028 Energy: -2.147743620735294 Energy: -1.3358905645533872 Energy: -2.147743620519461 Energy: -1.3358905645413508 Energy: -2.0081699546315783 Energy: -1.9798083505268107 Energy: -2.0081700668498526 Energy: -1.9798059153271024 Energy: -2.0081701472807914 Energy: -1.9798071975619365 Energy: -2.0081702358010336 Energy: -1.3618458226430588 Energy: -0.9415449273718698 Energy: -1.361845824058969 Energy: -0.9415449279892105 Energy: -1.3618458233709492 Energy: -0.9415449272838884 Energy: -1.3618458074637405 Energy: -2.158922793936596 Energy: -1.8769545284323423 Energy: -2.158922793945623 Energy: -1.8769545232537792 Energy: -2.1589227939463758 Energy: -1.8769545421740033 Energy: -2.158922793932834 minimum gb energy = -2.2997910930796737 eV minimum distance = 2.26834323831882 Angstroms sigma value = 21 ======================================== theta = 46.82644889274107 ======================================== Energy: -0.9432475637270659 Energy: -0.8495152198946084 Energy: -0.9432475637334584 Energy: -0.8495151235833508 Energy: -0.9432475637243262 Energy: -0.8495150452846711 Energy: -0.9432475637252392 Energy: -1.4474151181655779 Energy: -1.6904543862484032 Energy: -1.5011094394876503 Energy: -1.7152208987712616 Energy: -1.5196584305440277 Energy: -1.688427770158526 Energy: -1.4719620524027677 Energy: -1.4226568398734118 Energy: -1.3102716362860214 Energy: -1.4226342328183201 Energy: -1.3422192951911651 Energy: -1.4226280757154104 Energy: -1.3318703459692587 Energy: -1.4226209753589754 Energy: -1.6881506385596639 Energy: -1.5132309676695643 Energy: -1.6469759867078542 Energy: -1.5132300238437184 Energy: -1.6927070780023465 Energy: -1.5132300551606332 Energy: -1.6354409065978581 Energy: -1.3670090385551246 Energy: -1.2308592755378125 Energy: -1.460203503571972 Energy: -1.2308603677848997 Energy: -1.471447437205685 Energy: -1.2308599071594113 Energy: -1.3816809763385842 Energy: -1.722077954313557 Energy: -1.1857675012072002 Energy: -1.6857741843311402 Energy: -1.1857675018078302 Energy: -1.6664008110690773 Energy: -1.1857674975157702 Energy: -1.6655337991897254 Energy: -1.6745828017770668 Energy: -1.4309150019030172 Energy: -1.6745828054785425 Energy: -1.4911259567858124 Energy: -1.674582804417856 Energy: -1.353668666195122 Energy: -1.6745828136199585 Energy: -1.5607293811087464 Energy: -1.8146601378087688 Energy: -1.3700753250153126 Energy: -1.920249691854238 Energy: -1.433863787748166 Energy: -1.8105513759212408 Energy: -1.4317500875057512 Energy: -2.011165566072471 Energy: -1.7243511482503564 Energy: -2.003987992108266 Energy: -1.687022392775675 Energy: -2.005856702249564 Energy: -1.7086030455634413 Energy: -2.002208281307249 Energy: -1.80944178812697 Energy: -1.5610351689068283 Energy: -1.755799363452604 Energy: -1.5783204573885647 Energy: -1.837171485202932 Energy: -1.722415709269325 Energy: -1.8375143745081643 Energy: -1.6083658171262745 Energy: -1.5854276577451298 Energy: -1.4751090005620224 Energy: -1.5854276571791812 Energy: -1.5016286781286354 Energy: -1.5854276569820083 Energy: -1.7288519633106256 Energy: -1.1989863838418595 Energy: -1.4211163941432081 Energy: -1.198404144608581 Energy: -1.4209886262310354 Energy: -1.1977424530611274 Energy: -1.4211629557176382 Energy: -1.1991355838280033 Energy: -1.094373588942833 Energy: -1.4570067133146258 Energy: -1.0943735889902997 Energy: -1.5033519174507401 Energy: -1.0943735890724482 Energy: -1.5220398830262416 Energy: -1.0943735889683825 Energy: -1.1155078191853438 Energy: -1.1394725025042887 Energy: -1.1155078191123067 Energy: -1.1394741712105465 Energy: -1.1155078235513336 Energy: -1.1395038112854405 Energy: -1.1155078240351337 Energy: -1.1540095596839604 Energy: -1.8164884021854697 Energy: -1.1334523100483254 Energy: -1.9226548742548344 Energy: -1.1676952666667164 Energy: -1.877749373540709 Energy: -1.1128749302972167 Energy: -1.095034611303217 Energy: -0.7240670526741526 Energy: -1.095022618298376 Energy: -0.724067051097703 Energy: -1.0950253249884427 Energy: -0.7240670475295163 Energy: -1.0950102696720776 Energy: -1.370093504237349 Energy: -1.7122687759915864 Energy: -1.3700935094860511 Energy: -1.712290174343382 Energy: -1.3700935182983736 Energy: -1.7122953238465 Energy: -1.3700935102802017 Energy: -1.4872820451350666 Energy: -1.064908653878945 Energy: -1.4481854126781144 Energy: -1.0649269343761405 Energy: -1.4253891860181707 Energy: -1.0649199395750943 Energy: -1.4115842646443906 Energy: -1.279513771914834 Energy: -2.122524390619843 Energy: -1.2793171990675416 Energy: -1.9365438899664429 Energy: -1.2793035948164133 Energy: -1.8112028276312129 Energy: -1.279189100928478 Energy: -1.4932392803529346 Energy: -1.2492332111482245 Energy: -1.4432231118555046 Energy: -1.2492332122536585 Energy: -1.5773578204965608 Energy: -1.2492332118410485 Energy: -1.5177462616570145 Energy: -1.5026851338090403 Energy: -1.4938094230823096 Energy: -1.5026851242335755 Energy: -1.4938192552988083 Energy: -1.5026851257150913 Energy: -1.4938125430126425 Energy: -1.5026851298939536 Energy: -1.53322887093933 Energy: -1.6538433291913732 Energy: -1.4998867972164531 Energy: -1.6210205658872785 Energy: -1.570784022734735 Energy: -1.6336604732915743 Energy: -1.5042585273071925 Energy: -2.0057297141355916 Energy: -1.5478004492826758 Energy: -1.7662027817150365 Energy: -1.561846449820567 Energy: -1.8859009497183468 Energy: -1.6179861490527694 Energy: -1.9178330723842396 Energy: -1.4094289144713639 Energy: -1.1555332867810868 Energy: -1.4840417870522329 Energy: -1.1555306820088174 Energy: -1.4853271631947063 Energy: -1.1555303019092742 Energy: -1.4072294775625336 Energy: -1.9172200832508675 Energy: -1.9362298635674018 Energy: -1.6696895986444569 Energy: -1.9362298396087114 Energy: -1.6161935342797271 Energy: -1.9362289033117581 Energy: -1.8844233112921414 minimum gb energy = -2.122524390619843 eV minimum distance = 2.30242348093693 Angstroms sigma value = 113 ======================================== theta = 52.659006983369785 ======================================== Energy: -2.238283977737047 Energy: -2.1132081154916342 Energy: -2.2382839767482428 Energy: -2.1132081155329177 Energy: -2.238283978569985 Energy: -2.1132081155053952 Energy: -2.238283977384541 Energy: -2.2558028181103187 Energy: -2.4177347475627338 Energy: -2.2558027957238944 Energy: -2.4177347475642623 Energy: -2.255802806403824 Energy: -2.41773474755254 Energy: -2.2558028070951663 Energy: -1.8631485830030516 Energy: -2.1596802775992576 Energy: -1.8631485822939162 Energy: -2.159680277139768 Energy: -1.863148581204244 Energy: -2.159680277564137 Energy: -1.8631485809296249 Energy: -2.9248387265513305 Energy: -2.2546312035018006 Energy: -2.9246023628159006 Energy: -2.2546312034350335 Energy: -2.924829695231072 Energy: -2.254631203413164 Energy: -2.924994572380489 Energy: -2.4991832599232593 Energy: -2.46071647542822 Energy: -2.4991832986944322 Energy: -2.4607164991055908 Energy: -2.4991833056671675 Energy: -2.4607164675349296 Energy: -2.4991831871040167 Energy: -2.62850585310341 Energy: -2.5822643905409604 Energy: -2.6285058472121916 Energy: -2.582264390521593 Energy: -2.6285058611098004 Energy: -2.582264390535354 Energy: -2.628505840114633 Energy: -1.9845775491737905 Energy: -2.4665605351392923 Energy: -1.9845775487315835 Energy: -2.466560538490922 Energy: -1.9845775481498193 Energy: -2.4665605353731372 Energy: -1.984577547626111 Energy: -2.819861009757702 Energy: -2.7511443092589998 Energy: -2.819861009926866 Energy: -2.751144309240142 Energy: -2.8198610105336033 Energy: -2.7511443092533936 Energy: -2.8198610104526125 Energy: -2.44960626874356 Energy: -2.507647948647981 Energy: -2.449606268767514 Energy: -2.507647949761654 Energy: -2.449606268738973 Energy: -2.507647946509873 Energy: -2.4496062686890716 Energy: -2.44811359361846 Energy: -2.699722030414436 Energy: -2.4481135936199885 Energy: -2.6997220304129064 Energy: -2.4481135936225367 Energy: -2.6997220304964458 Energy: -2.448113593618969 Energy: -2.347416534175829 Energy: -2.5724583278538136 Energy: -2.3474165371275535 Energy: -2.572458327876239 Energy: -2.3474165350571856 Energy: -2.5724583278441306 Energy: -2.347416536226876 Energy: -2.6058098255671873 Energy: -2.699211213666468 Energy: -2.605809825557504 Energy: -2.6992112136246758 Energy: -2.605809825528453 Energy: -2.6992112136562754 Energy: -2.605809825560562 Energy: -2.7707962765402376 Energy: -2.5816144285732388 Energy: -2.7707962765743854 Energy: -2.5816144286027995 Energy: -2.7707962766467125 Energy: -2.5816144285742584 Energy: -2.7707962766894783 Energy: -2.640875205451171 Energy: -2.6734874378781925 Energy: -2.640875231328319 Energy: -2.67348743786647 Energy: -2.6408752568967473 Energy: -2.673487437872586 Energy: -2.6408753845330266 Energy: -2.3466061577559354 Energy: -3.0871258923429 Energy: -2.3466061577462516 Energy: -3.0871346701685116 Energy: -2.3466061577528774 Energy: -3.0871302833375416 Energy: -2.3466061577467614 Energy: -2.7979501944034215 Energy: -2.880615551466551 Energy: -2.797950194395267 Energy: -2.8682847232468207 Energy: -2.7979501943637137 Energy: -2.9359827281978097 Energy: -2.7979501943433274 Energy: -2.620901279911136 Energy: -2.934276400327874 Energy: -2.6209012767515585 Energy: -2.934276129012927 Energy: -2.6209012692158704 Energy: -2.9342758785051726 Energy: -2.6209012722959857 Energy: -2.5161523145908924 Energy: -2.2328145569695734 Energy: -2.5161523139128468 Energy: -2.232814556967025 Energy: -2.5161523129530474 Energy: -2.2328145569695734 Energy: -2.5161523129011076 Energy: -2.877714135685054 Energy: -2.627727745745339 Energy: -2.877714137455876 Energy: -2.6277277457443198 Energy: -2.87771413411342 Energy: -2.6277277457443198 Energy: -2.87771413314908 Energy: -2.32809530376477 Energy: -2.5395590541282607 Energy: -2.3280953038641092 Energy: -2.539559054185807 Energy: -2.3280953046624364 Energy: -2.5395590540645983 Energy: -2.328095303777002 Energy: -2.673012672038916 Energy: -2.9466872682460554 Energy: -2.673012660942263 Energy: -2.9466862184786464 Energy: -2.673012638273064 Energy: -2.946683696264219 Energy: -2.6730126350054833 Energy: -2.29246473166307 Energy: -2.3119263179937866 Energy: -2.292464731197464 Energy: -2.3119263426411036 Energy: -2.2924647321505915 Energy: -2.311926329068061 Energy: -2.292464731510772 Energy: -2.7292076093269095 Energy: -2.5519420288122516 Energy: -2.7292083322292453 Energy: -2.551942028756188 Energy: -2.729210298170912 Energy: -2.5519420287832 Energy: -2.729209977370205 Energy: -2.200367846824786 Energy: -2.145965315675701 Energy: -2.2003678467819734 Energy: -2.1459653156864045 Energy: -2.2003678468003223 Energy: -2.1459653156848755 Energy: -2.2003678467432852 Energy: -2.3102228395713795 Energy: -2.6403726359577373 Energy: -2.310222046291024 Energy: -2.640372636334753 Energy: -2.3102211905907124 Energy: -2.64037263600004 Energy: -2.3102216504958073 Energy: -1.9943962997266251 Energy: -2.105040739727726 Energy: -1.9943962997337603 Energy: -2.105040739700203 Energy: -1.9943962997077673 Energy: -2.1050407397134547 Energy: -1.9943962996517037 Energy: -2.2549786168708406 Energy: -2.12804596966869 Energy: -2.2549786172865454 Energy: -2.1280459693105778 Energy: -2.254978616936542 Energy: -2.128045969263688 Energy: -2.2549786170201274 Energy: -2.1666962209009006 Energy: -2.1250148654510723 Energy: -2.1666962208724057 Energy: -2.12501493637467 Energy: -2.166696220889179 Energy: -2.1250148799151556 Energy: -2.1666962206339733 Energy: -2.403967700003222 Energy: -2.7245933096357073 Energy: -2.403967698996579 Energy: -2.7245933096031347 Energy: -2.4039676962955183 Energy: -2.724593072486053 Energy: -2.4039676976384037 Energy: -1.835324076435101 Energy: -2.284580212844055 Energy: -1.8353240761722047 Energy: -2.284580212846094 Energy: -1.83532407626237 Energy: -2.2845802128435455 Energy: -1.8353240761665985 Energy: -2.506760535893045 Energy: -2.45431443681924 Energy: -2.506760533769717 Energy: -2.454314442231045 Energy: -2.5067605371320045 Energy: -2.4543144432499195 Energy: -2.506760538063772 Energy: -2.2381931152204446 Energy: -2.229256748233351 Energy: -2.238193115231148 Energy: -2.229256747846142 Energy: -2.238193115240322 Energy: -2.229256749170725 Energy: -2.2381931152428702 Energy: -2.4022576518321057 Energy: -2.4477056729386937 Energy: -2.402257658727928 Energy: -2.4477056740064507 Energy: -2.402257644727922 Energy: -2.4477056730655087 Energy: -2.402257641754837 Energy: -2.1228974999932912 Energy: -2.3963959771419256 Energy: -2.1228974943995804 Energy: -2.3963959771449836 Energy: -2.1228975022552024 Energy: -2.3963959771434546 Energy: -2.1228975149499925 Energy: -2.673631647467187 Energy: -3.1822966554645444 Energy: -2.6736316473189197 Energy: -3.1823002967744363 Energy: -2.6736316477621465 Energy: -3.1823054228944825 Energy: -2.673631647353068 Energy: -2.2464015396021604 Energy: -2.8205461634679145 Energy: -2.246401539600632 Energy: -2.8205461598742843 Energy: -2.24640153960267 Energy: -2.8205461599165873 Energy: -2.2464015396011416 Energy: -2.696174010111462 Energy: -2.8833521206392043 Energy: -2.696174011526674 Energy: -2.8833521206402235 Energy: -2.6961740119291737 Energy: -2.883352120638185 Energy: -2.696174010350914 Energy: -2.438431299654141 Energy: -2.5547721603915203 Energy: -2.4384312997417577 Energy: -2.5547721603421283 Energy: -2.438431299336756 Energy: -2.5547721603574187 Energy: -2.4384313000672977 Energy: -2.60681060376027 Energy: -2.436591666759782 Energy: -2.606810603766386 Energy: -2.4365916389054885 Energy: -2.606810603770973 Energy: -2.4365916391917835 Energy: -2.6068106037440066 Energy: -2.506993419385351 Energy: -2.6971320986734946 Energy: -2.5069934193817835 Energy: -2.6971319344087843 Energy: -2.5069934193889187 Energy: -2.697132019448037 Energy: -2.5069934193873897 Energy: -2.2103863479669874 Energy: -3.119084935729296 Energy: -2.2103863481055717 Energy: -3.119084932025114 Energy: -2.2103863476180496 Energy: -3.1190849288991744 Energy: -2.2103863482166326 Energy: -2.411722687656777 Energy: -2.711823618051743 Energy: -2.411722687674615 Energy: -2.7118236601740358 Energy: -2.411722687695465 Energy: -2.7118236476188025 Energy: -2.411722687717891 Energy: -2.661030438492041 Energy: -2.899968026934264 Energy: -2.6610304395242133 Energy: -2.8999680271146406 Energy: -2.661030436009536 Energy: -2.899968025907235 Energy: -2.6610304396413444 Energy: -2.6753262637330315 Energy: -2.951020614368356 Energy: -2.6753262637768627 Energy: -2.951020549566208 Energy: -2.6753262637961837 Energy: -2.9510206480098953 Energy: -2.6753262637595343 Energy: -2.2775367686941226 Energy: -2.7902947652818124 Energy: -2.277536769306977 Energy: -2.7902947652639742 Energy: -2.2775367689177286 Energy: -2.7902947652649934 Energy: -2.2775367686630332 minimum gb energy = -3.1823054228944825 eV minimum distance = 2.25792881871824 Angstroms sigma value = 365 ======================================== theta = 59.99999999999999 ======================================== Energy: -1.337350985411915 Energy: -1.1368919765580472 Energy: -1.3673452733400024 Energy: -1.1511982622263102 Energy: -1.2835098766108648 Energy: -1.1434466838916308 Energy: -1.3155273126011613 Energy: -1.064078244417335 Energy: -0.8862164586688553 Energy: -1.0242084049524003 Energy: -0.9452478812230931 Energy: -1.321862432628821 Energy: -0.87298916378727 Energy: -0.2297835015548321 Energy: -1.3229518226641075 Energy: -1.1572799969080858 Energy: -1.3216955690458994 Energy: -1.096945973242101 Energy: -1.3271240776445588 Energy: -1.121690800908816 Energy: -1.3220122926490467 Energy: -0.1024850621567273 Energy: -0.8516339652513978 Energy: -0.10248944911693325 Energy: -0.9386197366435469 Energy: -1.7422601949853231 Energy: -0.9350263984102033 Energy: -1.2939613812002835 Energy: -1.289849880347006 Energy: -1.1072441052789257 Energy: -1.3460691005941992 Energy: -1.1685765834444477 Energy: -1.3352165289611186 Energy: -1.1477230986756364 Energy: -1.3275999845629416 Energy: -1.0277014993844356 Energy: -1.0040003912231088 Energy: -1.0324699298909834 Energy: -0.9372975534381166 Energy: -1.0311549221501295 Energy: -1.0219798973999878 Energy: -1.262419431832952 Energy: -1.317305668237036 Energy: -1.1022875574398519 Energy: -1.3198565323680251 Energy: -1.1368194315084659 Energy: -1.3226743050276546 Energy: -1.1199935637923506 Energy: -1.307474159776946 Energy: -0.5459858340010152 Energy: -0.9580203840231635 Energy: -0.5038736898669338 Energy: -0.8585049203612487 Energy: -0.2403393495894321 Energy: -0.8987689278317759 Energy: -0.22282771276565233 Energy: -1.2892350850870846 Energy: -1.148344738038711 Energy: -1.3261576541364004 Energy: -1.1360287635336348 Energy: -1.3441496644518682 Energy: -1.1245239367711692 Energy: -1.3204764462444032 Energy: -1.0360948642388075 Energy: -0.9599914442886961 Energy: -1.0304997144856314 Energy: -0.9964798071516582 Energy: -1.0375569599175094 Energy: -0.9157450196203019 Energy: -1.0445857129295015 Energy: -1.3265306275243338 Energy: -1.1367548130530947 Energy: -1.2951461655701215 Energy: -1.1853119302445823 Energy: -1.2703296133797206 Energy: -1.139494513071907 Energy: -1.3102700860318865 Energy: -0.25576108449112583 Energy: -0.9558299951935028 Energy: -0.23275159957638578 Energy: -0.9560342477043574 Energy: -0.2580473032409512 Energy: -0.8396652505291353 Energy: -0.2290580998895905 Energy: -1.3318508602145291 Energy: -1.1074291842343964 Energy: -1.3687723427825476 Energy: -1.0947454081289503 Energy: -1.388270054245162 Energy: -1.0897910555434516 Energy: -1.3513703584579106 Energy: -0.248492085728413 Energy: -0.9016584993526413 Energy: -0.22695588505515543 Energy: -0.9672093522839944 Energy: -0.22891984135543234 Energy: -0.9537782820783833 Energy: -0.24226855841936498 Energy: -1.3342260017690508 Energy: -1.1353360473334007 Energy: -1.291835942972653 Energy: -1.115628040727359 Energy: -1.3762030201037045 Energy: -1.096169906908769 Energy: -1.3478251138152582 Energy: -0.5903216066625231 Energy: -0.9267725860191822 Energy: -0.23104710437292783 Energy: -0.8615778573652512 Energy: -0.24156919864010437 Energy: -0.9132221031650019 Energy: -0.232340509082998 Energy: -1.3439124227281223 Energy: -1.1398813862915103 Energy: -1.285237289357281 Energy: -1.0958347809838556 Energy: -1.3522605045160156 Energy: -1.133802633694902 Energy: -1.3400604790859922 Energy: -0.2430942698788711 Energy: -0.8758945608003059 Energy: -0.22796232561322805 Energy: -0.9747736722465654 Energy: -0.22825137562130618 Energy: -0.8872745565688042 Energy: -0.22786612228245387 Energy: -1.3465135313719232 Energy: -1.1084087147204467 Energy: -1.338681302883449 Energy: -1.1310101437675242 Energy: -1.33577575430775 Energy: -1.1347369973070887 Energy: -1.3298412853616897 Energy: -0.22586089980425017 Energy: -1.0291825933658594 Energy: -0.22845622664701407 Energy: -0.8816541901601918 Energy: -0.24947173649611662 Energy: -0.9641311642491867 Energy: -0.23629487742592495 minimum gb energy = -1.7422601949853231 eV minimum distance = 2.26701632372312 Angstroms sigma value = 23