Model name: model_name=MEAM_LAMMPS_WangOhLee_2020_CuCo__MO_694335101831_000 a1: a1=[1, -1, 0] a2: a2=[1, 1, -2] a3: a3=[1, 1, 1] Species: species=Cu Lattice type: short_name=fcc Lattice constant (meters) and cohesive energy (J): a=3.613315641880036 cohesive_energy=3.5402784093827564 mass=63.546 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: 0.016778364556569968 Energy: 0.42184267526188746 Energy: 0.7124781508063679 Energy: 0.4218298496517587 Energy: 0.01677836455631367 Energy: 0.42184267526165964 Energy: 0.23286642466883514 Energy: 0.426718551125949 Energy: 0.01703111938280224 Energy: 0.24073808339916986 Energy: 0.01704872937136676 Energy: 0.42671855112671786 Energy: 0.01703111938254594 Energy: 0.24073808339891356 Energy: 0.016778364556826266 Energy: 0.4218426752626564 Energy: 0.7124781508066241 Energy: 0.42182984965150244 Energy: 0.01677836455631367 Energy: 0.42184267526140334 Energy: 0.23286642466934773 Energy: 0.426718551125949 Energy: 0.017031119383058537 Energy: 0.24073808339942615 Energy: 0.01704872937136676 Energy: 0.42671855112646156 Energy: 0.01703111938280224 Energy: 0.24073808339916986 Energy: 0.016778364556569968 Energy: 0.42184267526214375 Energy: 0.23286642466758214 Energy: 0.4218298496517587 Energy: 0.01677836455631367 Energy: 0.42184267526165964 Energy: 0.23286642466809473 Energy: 0.4267185511262052 Energy: 0.01703111938280224 Energy: 0.24073808339916986 Energy: 0.01704872937111046 Energy: 0.42671855112671786 Energy: 0.01703111938280224 Energy: 0.24073808339916986 minimum gb energy = 0.01677836455631367 eV minimum distance = 2.53365452948367 Angstroms sigma value = 5 ======================================== theta = 24.43269767945453 ======================================== Energy: 1.1980852618371067 Energy: 1.1938780690215278 Energy: 1.2036184066914934 Energy: 1.1996813405501718 Energy: 1.198085261834045 Energy: 1.1938780690215278 Energy: 1.2036184066914934 Energy: 1.0961778866585072 Energy: 1.136558168680864 Energy: 1.1488609347806729 Energy: 1.126386281903533 Energy: 1.0961778866554455 Energy: 1.1365581686778026 Energy: 1.1488609347837346 Energy: 1.0726299203491159 Energy: 1.123533641622724 Energy: 1.2251804728842004 Energy: 1.0947751489528876 Energy: 1.0726299203491159 Energy: 1.1235336416196622 Energy: 1.225180472887262 Energy: 1.158503061992494 Energy: 1.1386953794604648 Energy: 1.1936393491294188 Energy: 1.1341351970573743 Energy: 1.1585030619894325 Energy: 1.1386953794604648 Energy: 1.1936393491294188 Energy: 1.0737659029129412 Energy: 1.073473283252919 Energy: 1.2641703517051386 Energy: 1.1162122718091732 Energy: 1.0737659029160025 Energy: 1.0734732832498575 Energy: 1.2641703517051386 Energy: 1.114105394588239 Energy: 1.1302411002128117 Energy: 1.1885592529885884 Energy: 1.1336158749438199 Energy: 1.1141053945851773 Energy: 1.1302411002128117 Energy: 1.1885592529885884 Energy: 1.082710507998442 Energy: 1.11120933950749 Energy: 1.2978711939883507 Energy: 1.1748181682789265 Energy: 1.0827105079953805 Energy: 1.1112093395044285 Energy: 1.250014397519971 Energy: 1.0761875300980512 Energy: 1.0785676842720482 Energy: 1.2825709190628625 Energy: 1.120141356585675 Energy: 1.0761875300980512 Energy: 1.0785676842720482 Energy: 1.282570919065924 Energy: 1.0564206112297347 Energy: 1.0968155187898396 Energy: 1.3301311704731393 Energy: 1.0797730614789043 Energy: 1.0564206112297347 Energy: 1.0968155187929012 Energy: 1.330131170476201 Energy: 1.076633440594343 Energy: 1.1410678060966202 Energy: 1.272979684683664 Energy: 1.1070996935469493 Energy: 1.076633440594343 Energy: 1.1410678060966202 Energy: 1.2729796846806025 Energy: 1.079023615126371 Energy: 1.1280236148235616 Energy: 1.157537153087514 Energy: 1.12943471398485 Energy: 1.0790236151233092 Energy: 1.1280236148235616 Energy: 1.157537153087514 Energy: 1.1085254697172096 Energy: 1.1767909382946642 Energy: 1.1918094326495736 Energy: 1.0971312277195202 Energy: 1.1085254697172096 Energy: 1.1767909382946642 Energy: 1.1918094326465118 Energy: 1.1661993436754805 Energy: 1.1999996245876001 Energy: 1.2294875332555524 Energy: 1.1246966176420334 Energy: 1.1661993436724187 Energy: 1.1999996245876001 Energy: 1.2294875332524906 Energy: 1.1057294944822873 Energy: 1.1072701690671694 Energy: 1.1627830411147417 Energy: 1.0912886972833271 Energy: 1.1057294944822873 Energy: 1.1072701690671694 Energy: 1.1627830411116802 Energy: 1.0830591098905007 Energy: 1.0811183862062017 Energy: 1.1961407937459239 Energy: 1.1333785049931329 Energy: 1.0830591098935625 Energy: 1.0811183862031402 Energy: 1.1961407937459239 Energy: 1.1825589333141024 Energy: 1.1651315361974457 Energy: 1.3259387892894239 Energy: 1.2775855563067966 Energy: 1.1825589333141024 Energy: 1.1651315361974457 Energy: 1.3259387892894239 Energy: 1.0784402797406747 Energy: 1.0937119708054106 Energy: 1.125205318799859 Energy: 1.1340100233227224 Energy: 1.0784402797406747 Energy: 1.0937119708084724 Energy: 1.125205318799859 Energy: 1.0771896201416336 Energy: 1.0973118265557498 Energy: 1.2711561853071507 Energy: 1.096414603464758 Energy: 1.0771896201416336 Energy: 1.097311826552688 Energy: 1.271156185304089 Energy: 1.0851565274964472 Energy: 1.1152626389005045 Energy: 1.3220655251839954 Energy: 1.09741311734663 Energy: 1.0851565274995085 Energy: 1.1152626388974427 Energy: 1.3220655251839954 Energy: 1.0693068605588714 Energy: 1.075800562088998 Energy: 1.1790349199655998 Energy: 1.1206823696044337 Energy: 1.0693068605558098 Energy: 1.075800562088998 Energy: 1.1790349199655998 Energy: 1.0873461404844642 Energy: 1.1361117876242037 Energy: 1.205093170397169 Energy: 1.1028138157399887 Energy: 1.0873461404844642 Energy: 1.1361117876272655 Energy: 1.205093170397169 Energy: 1.075894978119568 Energy: 1.165126621310647 Energy: 1.2458714497112389 Energy: 1.1014039731058385 Energy: 1.075894978119568 Energy: 1.1651266213137088 Energy: 1.2458714497143006 Energy: 1.074101085415436 Energy: 1.0826470665211299 Energy: 1.296269488251184 Energy: 1.083288143827968 Energy: 1.074101085415436 Energy: 1.0826470665211299 Energy: 1.296269488251184 Energy: 1.1125673660830904 Energy: 1.1784337084276655 Energy: 1.1705265652418888 Energy: 1.1084844455963598 Energy: 1.1125673660830904 Energy: 1.1784337084276655 Energy: 1.1705265652418888 Energy: 1.0660931039001005 Energy: 1.1392721363707392 Energy: 1.2343022885372805 Energy: 1.120972239404452 Energy: 1.0660931039031623 Energy: 1.1392721363707392 Energy: 1.2343022885372805 Energy: 1.0946654105018039 Energy: 1.1476775161543677 Energy: 1.1430861299885273 Energy: 1.1565143707844865 Energy: 1.0946654105018039 Energy: 1.1476775161543677 Energy: 1.1430861299885273 Energy: 1.14379396886381 Energy: 1.1247414129296534 Energy: 1.1959289678635958 Energy: 1.1030510810792076 Energy: 1.1437939688607484 Energy: 1.1247414129296534 Energy: 1.1959289678635958 Energy: 1.125459792121351 Energy: 1.2349611135462757 Energy: 1.198118130897747 Energy: 1.1715066572972603 Energy: 1.1254597921182894 Energy: 1.234961113549337 Energy: 1.1981181309008089 Energy: 1.108404708543486 Energy: 1.0953780079009163 Energy: 1.208236663241979 Energy: 1.1100694477285107 Energy: 1.108404708543486 Energy: 1.0953780079009163 Energy: 1.2082366632450405 Energy: 1.1029935906134118 Energy: 1.1283201980384636 Energy: 1.204514024776306 Energy: 1.1385313844548979 Energy: 1.1029935906134118 Energy: 1.1283201980414694 Energy: 1.2045140247732442 Energy: 1.083553377199362 Energy: 1.1248393983741531 Energy: 1.2648457642979092 Energy: 1.1814394729152642 Energy: 1.083553377199362 Energy: 1.1248393983710914 Energy: 1.264845764291786 Energy: 1.1096600510478547 Energy: 1.1126238937054396 Energy: 1.1261172933770136 Energy: 1.1350346503634943 Energy: 1.1096600510509163 Energy: 1.1126238937023782 Energy: 1.1261172933800752 Energy: 1.0819586712528282 Energy: 1.1254723825089823 Energy: 1.2039020088022478 Energy: 1.0842086953864623 Energy: 1.08195867125589 Energy: 1.125472382505921 Energy: 1.2039020087930632 Energy: 1.0908009866116173 Energy: 1.1226613244570247 Energy: 1.2798161761598936 Energy: 1.0636291826449762 Energy: 1.0908009866085557 Energy: 1.1226613244600863 Energy: 1.2798161761629554 Energy: 1.067676863909581 Energy: 1.0774636420025983 Energy: 1.1406775661211006 Energy: 1.1279351591351152 Energy: 1.0676768639065195 Energy: 1.0774636420056598 Energy: 1.140677566118039 Energy: 1.0754304787343842 Energy: 1.1410507873653126 Energy: 1.2395900888183182 Energy: 1.1003259948423127 Energy: 1.0754304787343842 Energy: 1.1410507873653126 Energy: 1.2395900888183182 Energy: 1.067206182485685 Energy: 1.1140148601704387 Energy: 1.2693118756306832 Energy: 1.090035480134238 Energy: 1.067206182485685 Energy: 1.1140148601704387 Energy: 1.2693118756306832 Energy: 1.0924618626479747 Energy: 1.0867227985462966 Energy: 1.2020553221014547 Energy: 1.0908893744093338 Energy: 1.0924618626449132 Energy: 1.0867227985493582 Energy: 1.202055322104516 Energy: 1.1055471203053533 Energy: 1.188825302763961 Energy: 1.2147265348607372 Energy: 1.099916432582975 Energy: 1.105547120302292 Energy: 1.1888253027608995 Energy: 1.2147265348576755 Energy: 1.1114004887426723 Energy: 1.1980990244772114 Energy: 1.1897713522157243 Energy: 1.1374054741861925 Energy: 1.1114004887396105 Energy: 1.1980990244772114 Energy: 1.1897713522157243 Energy: 1.1008742566344416 Energy: 1.1264702246889648 Energy: 1.1688872777384705 Energy: 1.1384618493342933 Energy: 1.1008742566375032 Energy: 1.1264702246889648 Energy: 1.1688872777354087 Energy: 1.109275268569396 Energy: 1.119044876204968 Energy: 1.1690001029339059 Energy: 1.1197145852230155 Energy: 1.1092752685663902 Energy: 1.1190448762019065 Energy: 1.1690001029369674 Energy: 1.1635468644780196 Energy: 1.1212287796243603 Energy: 1.240673650599296 Energy: 1.1984193333439699 Energy: 1.1635468644780196 Energy: 1.1212287796243603 Energy: 1.240673650599296 Energy: 1.1131251790581749 Energy: 1.0854376836164645 Energy: 1.1967079945270227 Energy: 1.1157596716736526 Energy: 1.1131251790581749 Energy: 1.0854376836195263 Energy: 1.1967079945270227 Energy: 1.0585781806125902 Energy: 1.0765466033353266 Energy: 1.241275677471317 Energy: 1.1138860865917168 Energy: 1.0585781806156518 Energy: 1.076546603332265 Energy: 1.241275677471317 Energy: 1.0744558733322513 Energy: 1.114676063524203 Energy: 1.2923703843508894 Energy: 1.1729280666311248 Energy: 1.0744558733322513 Energy: 1.114676063524203 Energy: 1.2923703843508894 Energy: 1.0542893193672773 Energy: 1.1239572747132516 Energy: 1.1706215757362008 Energy: 1.0811267971521796 Energy: 1.0542893193672773 Energy: 1.1239572747132516 Energy: 1.170621575733139 minimum gb energy = 1.0542893193672773 eV minimum distance = 2.27713956341318 Angstroms sigma value = 401 ======================================== theta = 27.79577249602797 ======================================== Energy: 1.1250508000475143 Energy: 1.243684976101593 Energy: 1.2006247890156827 Energy: 1.193501687463635 Energy: 1.1250508000471986 Energy: 1.2436849761008977 Energy: 1.2006247890153037 Energy: 1.06922258425467 Energy: 1.183955369415201 Energy: 1.2249973125251887 Energy: 1.1162265346615172 Energy: 1.0692225842542908 Energy: 1.1839553694155802 Energy: 1.2249973125268947 Energy: 1.0684708706121724 Energy: 1.1819853175930275 Energy: 1.1724565770167428 Energy: 1.076325415679741 Energy: 1.0684708706128674 Energy: 1.1819853175937225 Energy: 1.172456577017754 Energy: 1.1068655790967128 Energy: 1.192448898846185 Energy: 1.1751221314649833 Energy: 1.1001214008874802 Energy: 1.1068655790977868 Energy: 1.1924488988454898 Energy: 1.1751221314670686 Energy: 1.0996587530678619 Energy: 1.1285536826117826 Energy: 1.1821924498918086 Energy: 1.1248061497811266 Energy: 1.0996587530682411 Energy: 1.1285536826110876 Energy: 1.1821924498921244 Energy: 1.0625985498618022 Energy: 1.1011850557244232 Energy: 1.150703834539929 Energy: 1.1318331299070825 Energy: 1.0625985498611072 Energy: 1.101185055723728 Energy: 1.150703834541319 Energy: 1.055367345551282 Energy: 1.1015348689322022 Energy: 1.2734081325322302 Energy: 1.1089590210922577 Energy: 1.055367345552672 Energy: 1.1015348689322022 Energy: 1.2242420209401945 Energy: 1.0552897913176778 Energy: 1.171394279116907 Energy: 1.2943434492897736 Energy: 1.0983315467630463 Energy: 1.0552897913172985 Energy: 1.1713942791189917 Energy: 1.2943434492901527 Energy: 1.0632654380476605 Energy: 1.1221357428647327 Energy: 1.183261651324141 Energy: 1.104732974509781 Energy: 1.0632654380469655 Energy: 1.1221357428637218 Energy: 1.18326165132313 Energy: 1.0967079319510382 Energy: 1.1533664082645814 Energy: 1.2023074246898005 Energy: 1.1332740382772857 Energy: 1.096707931949648 Energy: 1.1533664082638864 Energy: 1.1592551362703942 Energy: 1.1094248239416675 Energy: 1.1028544500110957 Energy: 1.1733101560159023 Energy: 1.1674824945815732 Energy: 1.1094248239437527 Energy: 1.1028544500086315 Energy: 1.1733101560179873 Energy: 1.0649190016537864 Energy: 1.0765166935179673 Energy: 1.1837302744778133 Energy: 1.1715339645235654 Energy: 1.0649190016551764 Energy: 1.0765166935179673 Energy: 1.1706967081202966 Energy: 1.0759630355036547 Energy: 1.1109503864216332 Energy: 1.230347709257175 Energy: 1.2059374047446714 Energy: 1.0759630355040337 Energy: 1.1109503864261194 Energy: 1.213677189934389 Energy: 1.0859208220817271 Energy: 1.2436849761026036 Energy: 1.2006247890166937 Energy: 1.19350168746294 Energy: 1.0859208220845071 Energy: 1.243684976102288 Energy: 1.2006247890159985 Energy: 1.0692225842549858 Energy: 1.183955369415201 Energy: 1.2249973125261997 Energy: 1.1223682689688785 Energy: 1.0692225842549858 Energy: 1.18395536941419 Energy: 1.2249973125272737 Energy: 1.0684708706107822 Energy: 1.1819853175920165 Energy: 1.172456577017754 Energy: 1.0763254156790458 Energy: 1.0684708706124884 Energy: 1.1819853175930275 Energy: 1.172456577018449 Energy: 1.1068655790960178 Energy: 1.1926489313014117 Energy: 1.1751221314656783 Energy: 1.1001214008881754 Energy: 1.1068655790981028 Energy: 1.1926489313010327 Energy: 1.1751221314674474 Energy: 1.0996587530689361 Energy: 1.1300802362819244 Energy: 1.1821924498911136 Energy: 1.1248061497811266 Energy: 1.0996587530689361 Energy: 1.1300802362829985 Energy: 1.1821924498914294 Energy: 1.0621260343618038 Energy: 1.1011850557248022 Energy: 1.1507038345416982 Energy: 1.1318331299067665 Energy: 1.062126034362499 Energy: 1.1011850557241072 Energy: 1.1507038345423932 Energy: 1.055367345551661 Energy: 1.1015348689318865 Energy: 1.3029367643899077 Energy: 1.1089590210915625 Energy: 1.055367345553367 Energy: 1.1015348689311912 Energy: 1.295981282466168 Energy: 1.0552897913176778 Energy: 1.171394279118297 Energy: 1.320888159084155 Energy: 1.0983315467616561 Energy: 1.0552897913169825 Energy: 1.171394279121077 Energy: 1.2943434492904686 Energy: 1.0632654380476605 Energy: 1.122135742865428 Energy: 1.1722029802351597 Energy: 1.1047329745094017 Energy: 1.0632654380462703 Energy: 1.1221357428637218 Energy: 1.1722029802351597 Energy: 1.0967079319503432 Energy: 1.1533664082648971 Energy: 1.1698706493965227 Energy: 1.1332740382776016 Energy: 1.096707931948953 Energy: 1.1533664082638864 Energy: 1.1592551362707735 Energy: 1.1094248239405935 Energy: 1.099756142284402 Energy: 1.173310156015523 Energy: 1.167482494582205 Energy: 1.1094248239423625 Energy: 1.099756142285097 Energy: 1.1733101560179873 Energy: 1.066237194722801 Energy: 1.0765166935165773 Energy: 1.1706967081189066 Energy: 1.1715339645228704 Energy: 1.066237194721411 Energy: 1.0765166935176513 Energy: 1.1706967081192226 Energy: 1.0676072779310761 Energy: 1.1109503864216332 Energy: 1.2136771899367902 Energy: 1.2059374047449873 Energy: 1.0676072779300652 Energy: 1.1109503864257404 Energy: 1.213677189934389 Energy: 1.1250508000475143 Energy: 1.243684976102288 Energy: 1.2006247890153037 Energy: 1.193501687464709 Energy: 1.1250508000461243 Energy: 1.243684976101593 Energy: 1.2006247890156827 Energy: 1.0692225842549858 Energy: 1.183955369413811 Energy: 1.2249973125258837 Energy: 1.1162265346636024 Energy: 1.06922258425467 Energy: 1.18395536941419 Energy: 1.2249973125275897 Energy: 1.0684708706121724 Energy: 1.1819853175920165 Energy: 1.1724565770170587 Energy: 1.07632541568012 Energy: 1.0684708706128674 Energy: 1.1819853175930275 Energy: 1.172456577017754 Energy: 1.1068655790970918 Energy: 1.1924488988447948 Energy: 1.1751221314646674 Energy: 1.1001214008881754 Energy: 1.1068655790974078 Energy: 1.192448898846185 Energy: 1.1751221314674474 Energy: 1.0996587530682411 Energy: 1.1285536826114035 Energy: 1.1821924498921244 Energy: 1.1248061497804316 Energy: 1.0996587530685569 Energy: 1.1285536826117826 Energy: 1.1821924498921244 Energy: 1.0625985498611072 Energy: 1.1011850557248022 Energy: 1.1704671860123612 Energy: 1.1318331299074615 Energy: 1.0625985498611072 Energy: 1.1011850557241072 Energy: 1.150703834541003 Energy: 1.055367345552356 Energy: 1.1015348689325812 Energy: 1.332079093139686 Energy: 1.1089590210919418 Energy: 1.0553673455537462 Energy: 1.1015348689322022 Energy: 1.2734081325304614 Energy: 1.0552897913169825 Energy: 1.171394279116907 Energy: 1.320888159084155 Energy: 1.0983315467613401 Energy: 1.0552897913155925 Energy: 1.171394279120698 Energy: 1.3095919671601095 Energy: 1.0632654380466495 Energy: 1.122135742865428 Energy: 1.183261651323825 Energy: 1.1047329745100969 Energy: 1.0632654380462703 Energy: 1.1221357428644168 Energy: 1.18326165132313 Energy: 1.0967079319503432 Energy: 1.1533664082652766 Energy: 1.1592551362696992 Energy: 1.1332740382772857 Energy: 1.096707931949648 Energy: 1.1533664082631914 Energy: 1.1592551362710894 Energy: 1.1094248239426787 Energy: 1.1028544500097057 Energy: 1.173310156014828 Energy: 1.1674824945818894 Energy: 1.1094248239437527 Energy: 1.1028544500086315 Energy: 1.1733101560172923 Energy: 1.0649190016530912 Energy: 1.0765166935169563 Energy: 1.1706967081185273 Energy: 1.1715339645228704 Energy: 1.0649190016547971 Energy: 1.0765166935169563 Energy: 1.1706967081206126 Energy: 1.0759630355022647 Energy: 1.1109503864219492 Energy: 1.2136771899360952 Energy: 1.2059374047449873 Energy: 1.0759630355033387 Energy: 1.1109503864268147 Energy: 1.213677189934705 Energy: 1.0859208220821062 Energy: 1.243684976102288 Energy: 1.2006247890156827 Energy: 1.19350168746433 Energy: 1.0859208220841912 Energy: 1.2436849761019086 Energy: 1.2006247890153037 Energy: 1.0692225842542908 Energy: 1.183955369413811 Energy: 1.2249973125261997 Energy: 1.1223682689674883 Energy: 1.06922258425467 Energy: 1.183955369413811 Energy: 1.2249973125272737 minimum gb energy = 1.0552897913155925 eV minimum distance = 2.28340417290377 Angstroms sigma value = 311 ======================================== theta = 32.20422750397202 ======================================== Energy: 1.2247895709965082 Energy: 1.1071691115869682 Energy: 1.2368565931591338 Energy: 1.107427706841709 Energy: 1.224789570997311 Energy: 1.1071691115865667 Energy: 1.257835072087565 Energy: 1.161580469327543 Energy: 1.1513461938539493 Energy: 1.163979938904447 Energy: 1.0962799237082406 Energy: 1.1615804693271417 Energy: 1.1513461938535479 Energy: 1.1639799389052496 Energy: 1.1537818600748482 Energy: 1.1166577785220217 Energy: 1.2410240587255983 Energy: 1.112751919237571 Energy: 1.153781860076052 Energy: 1.116657778521219 Energy: 1.2410240587247956 Energy: 1.0945853174725513 Energy: 1.0575211769961592 Energy: 1.2392053348545888 Energy: 1.1221376975527315 Energy: 1.09458531747215 Energy: 1.0575211769953565 Energy: 1.2392053348541876 Energy: 1.1326948271140238 Energy: 1.1184659838794258 Energy: 1.298373539271675 Energy: 1.0933562318085244 Energy: 1.1326948271136226 Energy: 1.118465983878222 Energy: 1.311654527223817 Energy: 1.1202391933094433 Energy: 1.0726738428162166 Energy: 1.2126051775362392 Energy: 1.1241653152830398 Energy: 1.120239193310246 Energy: 1.072673842816618 Energy: 1.2126051775346338 Energy: 1.1236667638074518 Energy: 1.1782977801819656 Energy: 1.112459044448992 Energy: 1.143390049874632 Energy: 1.1236667638078532 Energy: 1.1782977801819656 Energy: 1.1124590444493934 Energy: 1.1115520472380638 Energy: 1.0948468386037074 Energy: 1.359531895269661 Energy: 1.0865189269678266 Energy: 1.1115520472376625 Energy: 1.0948468386021022 Energy: 1.3595318952692597 Energy: 1.0990293643977642 Energy: 1.061409878074508 Energy: 1.1990727384188993 Energy: 1.0959260763227905 Energy: 1.0990293643981657 Energy: 1.0614098780741068 Energy: 1.1990727384201032 Energy: 1.1092304956119414 Energy: 1.1002311975483916 Energy: 1.3041880119834566 Energy: 1.2236889661653034 Energy: 1.109230495612744 Energy: 1.100231197548793 Energy: 1.3041880119834566 Energy: 1.133323036148901 Energy: 1.0895917027109099 Energy: 1.2310918141839882 Energy: 1.0473226638709645 Energy: 1.1333230361484996 Energy: 1.0895917027109099 Energy: 1.2310918141835867 Energy: 1.15261318597126 Energy: 1.15378415317781 Energy: 1.2653045264778733 Energy: 1.1349006583885126 Energy: 1.15261318597126 Energy: 1.1537841531786126 Energy: 1.2653045264786755 Energy: 1.116343082989266 Energy: 1.1241621012725218 Energy: 1.1984769871962522 Energy: 1.0577917606179534 Energy: 1.116343082989266 Energy: 1.1241621012725218 Energy: 1.198476987195851 Energy: 1.061817866899101 Energy: 1.109130440804791 Energy: 1.247198922737894 Energy: 1.0982749366335431 Energy: 1.061817866899101 Energy: 1.1091304408039884 Energy: 1.247198922737894 Energy: 1.0979568188708568 Energy: 1.0581145035381574 Energy: 1.1984561037506487 Energy: 1.1028288633905146 Energy: 1.0979568188708568 Energy: 1.058114503537756 Energy: 1.1984561037506487 Energy: 1.1525163176295268 Energy: 1.1349164602893473 Energy: 1.265290306850761 Energy: 1.1431208787518077 Energy: 1.1525163176291253 Energy: 1.1349164602889463 Energy: 1.2652903068515637 Energy: 1.1338573159633913 Energy: 1.0714409925155206 Energy: 1.2311076645454817 Energy: 1.1220098586225182 Energy: 1.1338573159637928 Energy: 1.0714409925171255 Energy: 1.2311076645454817 Energy: 1.1175496710349448 Energy: 1.226561576871692 Energy: 1.3156113776183078 Energy: 1.10018716462628 Energy: 1.117549671035346 Energy: 1.226561576871692 Energy: 1.3156113776175054 Energy: 1.089158475799002 Energy: 1.0958662793027008 Energy: 1.2482344440206186 Energy: 1.061316533019352 Energy: 1.089158475797397 Energy: 1.0958662793022995 Energy: 1.2482344440194149 Energy: 1.111549786359421 Energy: 1.086786896260437 Energy: 1.343687359043806 Energy: 1.0949167079802546 Energy: 1.1115497863590196 Energy: 1.086786896260437 Energy: 1.3436873590426026 Energy: 1.1236664794336213 Energy: 1.1433170831980308 Energy: 1.2058474473585268 Energy: 1.1731764500198172 Energy: 1.1236664794336213 Energy: 1.1433170831996362 Energy: 1.2058474473581255 Energy: 1.1202701101422536 Energy: 1.1255017937905467 Energy: 1.2124894034607474 Energy: 1.049632545236728 Energy: 1.120270110142655 Energy: 1.1255017937901455 Energy: 1.2124894034611486 Energy: 1.1327263561912417 Energy: 1.0941193591860048 Energy: 1.3170496257531172 Energy: 1.1184692081205947 Energy: 1.1327263561912417 Energy: 1.0941193591860048 Energy: 1.3075593336025013 Energy: 1.1043624828481249 Energy: 1.1433242020005847 Energy: 1.2386031037634992 Energy: 1.0575287331585317 Energy: 1.1043624828481249 Energy: 1.1433242020005847 Energy: 1.2386031037639005 Energy: 1.146012552590123 Energy: 1.0962354225193047 Energy: 1.1822883261861277 Energy: 1.11246612159499 Energy: 1.1460125525897218 Energy: 1.096235422519706 Energy: 1.210034130765629 Energy: 1.1436894183124118 Energy: 1.0964719258172106 Energy: 1.1636631912648505 Energy: 1.1377748104814434 Energy: 1.1436894183120105 Energy: 1.0964719258164082 Energy: 1.1636631912636466 Energy: 1.2247895709969097 Energy: 1.1071691115861657 Energy: 1.308486767435896 Energy: 1.107427706841709 Energy: 1.224789570997311 Energy: 1.1071691115865667 Energy: 1.3232057231526506 Energy: 1.1436665580906902 Energy: 1.1513461938531466 Energy: 1.1639799389052496 Energy: 1.1414746322902747 Energy: 1.1436665580898877 Energy: 1.1513461938539493 Energy: 1.1639799389052496 Energy: 1.1537818600764533 Energy: 1.1166577785228242 Energy: 1.2410240587251968 Energy: 1.0962304938409047 Energy: 1.1537818600756509 Energy: 1.1166577785224228 Energy: 1.2410240587255983 Energy: 1.0945853174725513 Energy: 1.0575211769957578 Energy: 1.2392053348537864 Energy: 1.12213769755233 Energy: 1.0945853174725513 Energy: 1.0575211769953565 Energy: 1.2392053348545888 Energy: 1.1326948271136226 Energy: 1.1184659838794258 Energy: 1.3116545272234157 Energy: 1.093356231807722 Energy: 1.1326948271136226 Energy: 1.1184659838786233 Energy: 1.3116545272242184 Energy: 1.1233748086316968 Energy: 1.0490309357976215 Energy: 1.2126051775342326 Energy: 1.1241653152842437 Energy: 1.1233748086316968 Energy: 1.0490309357964178 Energy: 1.2126051775346338 Energy: 1.1236667638074518 Energy: 1.178297780182367 Energy: 1.112459044448992 Energy: 1.1433900498742309 Energy: 1.1236667638070506 Energy: 1.1782977801819656 Energy: 1.112459044448591 Energy: 1.1115520472380638 Energy: 1.094846838601701 Energy: 1.3595318952700624 Energy: 1.0865189269686293 Energy: 1.111552047237261 Energy: 1.0948468386029049 Energy: 1.3595318952704636 Energy: 1.099029364398567 Energy: 1.0841911528542714 Energy: 1.2481368316920811 Energy: 1.095926076324797 Energy: 1.0990293643977642 Energy: 1.0841911528554753 Energy: 1.1990727384205044 Energy: 1.1092304956135466 Energy: 1.1002311975495958 Energy: 1.3156833520385585 Energy: 1.2236889661640997 Energy: 1.1092304956119414 Energy: 1.1002311975495958 Energy: 1.315683352037756 minimum gb energy = 1.0473226638709645 eV minimum distance = 2.29662578332661 Angstroms sigma value = 39 ======================================== theta = 38.21321070173819 ======================================== Energy: 1.0603973268890945 Energy: 1.0861937644134343 Energy: 1.1553188121647266 Energy: 1.0861026449508575 Energy: 1.0603973268872002 Energy: 1.0861937644143813 Energy: 1.1553188121661475 Energy: 1.0464728832790782 Energy: 1.1195161567335439 Energy: 1.0997704797238974 Energy: 1.115629968605428 Energy: 1.046472883278131 Energy: 1.1195161567330703 Energy: 1.0997704797234238 Energy: 1.0645563304484693 Energy: 1.0074928030007964 Energy: 1.277182631686788 Energy: 1.0419341570221208 Energy: 1.0645563304494163 Energy: 1.0074928030007964 Energy: 1.2771826316848935 Energy: 1.072423785043063 Energy: 1.0974467407545248 Energy: 1.1153839380156165 Energy: 1.150455541407528 Energy: 1.072423785043063 Energy: 1.0974467407531039 Energy: 1.1153839380165638 Energy: 1.1019363359381467 Energy: 1.0579553793479572 Energy: 1.0401305616086838 Energy: 1.0408316493962242 Energy: 1.1019363359405148 Energy: 1.0579553793474836 Energy: 1.0401305616086838 Energy: 1.054470836962344 Energy: 1.0639399903081193 Energy: 1.1853128421115398 Energy: 1.200950232978728 Energy: 1.0544708369632911 Energy: 1.0639399903109608 Energy: 1.1853128421105925 Energy: 1.2006360694500624 Energy: 1.0409309528352473 Energy: 1.0728971423956173 Energy: 1.0421011949486738 Energy: 1.2006360694509666 Energy: 1.0409309528357207 Energy: 1.0235156896195843 Energy: 1.0801898624576816 Energy: 1.0954962748292725 Energy: 1.184897088337717 Energy: 1.0954753254491372 Energy: 1.080189862457208 Energy: 1.0954962748302197 Energy: 1.1848970883372432 Energy: 1.2006809928424464 Energy: 1.0417378697544162 Energy: 1.123944302830087 Energy: 1.0409957831368926 Energy: 1.2006809928405524 Energy: 1.041737869753469 Energy: 1.123944302830087 Energy: 1.0550169158831801 Energy: 1.2008833535085561 Energy: 1.1851395927980246 Energy: 1.0638729886718337 Energy: 1.0550169158803386 Energy: 1.2008833535095034 Energy: 1.1851395927994455 Energy: 1.1018785727135427 Energy: 1.0410513570567423 Energy: 1.4457538711024558 Energy: 1.0578893301517502 Energy: 1.10187857271449 Energy: 1.0410513570553215 Energy: 1.3586281089423047 Energy: 1.0560512405939535 Energy: 1.150144462421647 Energy: 1.1155281631599039 Energy: 1.0994945343018911 Energy: 1.0560512405930063 Energy: 1.1501444624206998 Energy: 1.11552816315943 Energy: 1.0636944800449575 Energy: 1.041819697119195 Energy: 1.0928454885805934 Energy: 1.007675125796601 Energy: 1.0636944800440102 Energy: 1.0418196971168272 Energy: 1.0928454885810668 Energy: 1.0463623690331072 Energy: 1.1153808758779975 Energy: 1.0997450333215582 Energy: 1.1196926592155203 Energy: 1.0463623690354749 Energy: 1.1153808758798918 Energy: 1.0997450333210848 Energy: 1.0603973268886209 Energy: 1.0861937644134343 Energy: 1.1553188121633058 Energy: 1.0861026449527518 Energy: 1.0603973268895683 Energy: 1.0861937644143813 Energy: 1.155318812164253 Energy: 1.0464728832800252 Energy: 1.1195161567335439 Energy: 1.0997704797248447 Energy: 1.115629968605428 Energy: 1.0464728832786043 Energy: 1.1195161567344911 Energy: 1.099770479724371 Energy: 1.0645563304479957 Energy: 1.0074928030007964 Energy: 1.2771826316863144 Energy: 1.0419341570221208 Energy: 1.064556330447522 Energy: 1.0074928030007964 Energy: 1.2771826316848935 Energy: 1.0724237850444838 Energy: 1.0974467407535775 Energy: 1.1153839380156165 Energy: 1.1504555414080015 Energy: 1.0724237850449572 Energy: 1.0974467407549984 Energy: 1.1153839380165638 Energy: 1.1019363359386203 Energy: 1.0579553793474836 Energy: 1.0401305616110519 Energy: 1.0408316493966976 Energy: 1.1019363359400411 Energy: 1.0579553793489045 Energy: 1.0401305616053687 Energy: 1.0544708369632911 Energy: 1.0639399903109608 Energy: 1.1853128421115398 Energy: 1.2009502329782544 Energy: 1.0544708369628175 Energy: 1.0639399903100135 Energy: 1.1853128421105925 Energy: 1.200636069449589 Energy: 1.0409309528333528 Energy: 1.0235156896181636 Energy: 1.0421011949463057 Energy: 1.2006360694505362 Energy: 1.0409309528357207 Energy: 1.0235156896191109 Energy: 1.0801898624576816 Energy: 1.0954962748292725 Energy: 1.1848970883381906 Energy: 1.0954753254491372 Energy: 1.080189862457208 Energy: 1.0954962748302197 Energy: 1.1848970883391379 Energy: 1.2006809928414994 Energy: 1.0417378697544162 Energy: 1.1239443028305605 Energy: 1.0409957831359453 Energy: 1.2006809928400788 Energy: 1.041737869753469 Energy: 1.1239443028305605 Energy: 1.0550169158831801 Energy: 1.2008833535071353 Energy: 1.185139592799919 Energy: 1.0638729886723073 Energy: 1.0550169158803386 Energy: 1.2008833535080825 Energy: 1.185139592799919 Energy: 1.1018785727121219 Energy: 1.0410513570562687 Energy: 1.4525211926583743 Energy: 1.0578893301503292 Energy: 1.1018785727121219 Energy: 1.0410513570548479 Energy: 1.4525211926579005 Energy: 1.0560512405949007 Energy: 1.1501444624221207 Energy: 1.11552816315943 Energy: 1.0994945343018911 Energy: 1.0560512405944271 Energy: 1.1501444624206998 Energy: 1.11552816315943 Energy: 1.0636944800449575 Energy: 1.0418196971187212 Energy: 1.0928454885777514 Energy: 1.0076751257970749 Energy: 1.0636944800435366 Energy: 1.0418196971168272 Energy: 1.0928454885810668 Energy: 1.0463623690326336 Energy: 1.1153808758779975 Energy: 1.0997450333215582 Energy: 1.1196926592155203 Energy: 1.0463623690345278 Energy: 1.1153808758794181 Energy: 1.0997450333210848 Energy: 1.0603973268890945 Energy: 1.086193764413908 Energy: 1.155318812164253 Energy: 1.0861026449508575 Energy: 1.0603973268890945 Energy: 1.0861937644148552 Energy: 1.1553188121637796 Energy: 1.0464728832790782 Energy: 1.1195161567330703 Energy: 1.0997704797248447 Energy: 1.1156299686059015 Energy: 1.046472883277657 Energy: 1.1195161567344911 Energy: 1.0997704797238974 minimum gb energy = 1.0074928030007964 eV minimum distance = 2.31425333891288 Angstroms sigma value = 21 ======================================== theta = 46.82644889274107 ======================================== Energy: 1.0717172267759811 Energy: 1.2200245588569936 Energy: 1.091256506880565 Energy: 1.2149839340556723 Energy: 1.0717172267771309 Energy: 1.2200245588581435 Energy: 1.0912565068811402 Energy: 1.121399296685757 Energy: 1.101983437110729 Energy: 1.151536310575889 Energy: 1.0203759417267362 Energy: 1.1213992966846071 Energy: 1.1019834371113042 Energy: 1.1515363105753138 Energy: 1.0796547552481939 Energy: 1.124212000045953 Energy: 1.1618342681563796 Energy: 1.0203877892716828 Energy: 1.0796547552481939 Energy: 1.1242120000465279 Energy: 1.1618342681563796 Energy: 1.1817640005282157 Energy: 1.0684919133563808 Energy: 1.208328357558839 Energy: 1.0429144648069355 Energy: 1.1817640005287908 Energy: 1.0684919133558057 Energy: 1.2083283575599888 Energy: 1.0399204792655892 Energy: 1.1001812227242773 Energy: 1.088045867840767 Energy: 1.1265885201122197 Energy: 1.0399204792661638 Energy: 1.1001812227242773 Energy: 1.088045867840192 Energy: 1.1818630126685639 Energy: 1.0509935959533692 Energy: 1.1760402089706201 Energy: 1.0685934765863023 Energy: 1.1818630126679888 Energy: 1.0509935959533692 Energy: 1.176040208971195 Energy: 1.0721859302941972 Energy: 1.1533586467393417 Energy: 1.106384468402302 Energy: 1.0786841703866552 Energy: 1.0721859302941972 Energy: 1.1533586467416415 Energy: 1.106384468402302 Energy: 1.0478441561260117 Energy: 1.1121186465861916 Energy: 1.1838545953778417 Energy: 1.0626375306236182 Energy: 1.0478441561260117 Energy: 1.1121186465879165 Energy: 1.1838545953778417 Energy: 1.1207960632516467 Energy: 1.0582697190206654 Energy: 1.1284126520077276 Energy: 1.1532671656883513 Energy: 1.120796063250497 Energy: 1.0582697190195156 Energy: 1.1284126520071527 Energy: 1.0396267754369823 Energy: 1.094416926583867 Energy: 1.0727502820064094 Energy: 1.1152428042314644 Energy: 1.0396267754364075 Energy: 1.0944169265855919 Energy: 1.0727502820075594 Energy: 1.1610392765513275 Energy: 1.1459031434465445 Energy: 1.0603353571786522 Energy: 1.0226439366928066 Energy: 1.1610392765501776 Energy: 1.1459031434459699 Energy: 1.0603353571792271 Energy: 1.0323256241944045 Energy: 1.1991873855093491 Energy: 1.1283683976639967 Energy: 1.1184273971109713 Energy: 1.0323256241938297 Energy: 1.199187385509924 Energy: 1.1283683976639967 Energy: 1.1603788245078157 Energy: 1.1452602491170798 Energy: 1.2377040098017034 Energy: 1.0733602276897678 Energy: 1.1603788245078157 Energy: 1.1452602491165047 Energy: 1.2377040098005534 Energy: 1.034970294898234 Energy: 1.0802418591811935 Energy: 1.048438679926861 Energy: 1.1570105671897035 Energy: 1.0349702948988089 Energy: 1.0802418591817686 Energy: 1.048438679926861 Energy: 1.166453579039226 Energy: 1.0819005911667674 Energy: 1.196428821034782 Energy: 1.0237152212173166 Energy: 1.1664535790369264 Energy: 1.0819005911679171 Energy: 1.1964288210342073 Energy: 0.9953672921579231 Energy: 1.127570326516691 Energy: 1.1969089967658006 Energy: 1.119040423234169 Energy: 0.9953672921579231 Energy: 1.127570326516116 Energy: 1.1969089967652258 Energy: 1.1591261022323676 Energy: 1.0036252801970007 Energy: 1.1684975411700456 Energy: 1.023710621435428 Energy: 1.1591261022317925 Energy: 1.0036252801970007 Energy: 1.1684975411706204 Energy: 0.9935628139211256 Energy: 1.0754065835805855 Energy: 1.0426874888161692 Energy: 1.108856106677688 Energy: 0.9935628139205507 Energy: 1.0754065835805855 Energy: 1.0426874888161692 Energy: 1.0891705051975245 Energy: 1.0686220263533792 Energy: 1.1738589510465787 Energy: 1.043266441378886 Energy: 1.0891705051980995 Energy: 1.0686220263533792 Energy: 1.1738589510465787 Energy: 0.9906720066540379 Energy: 1.1382692391960632 Energy: 1.0358350744170246 Energy: 1.1383447415430041 Energy: 0.9906720066551876 Energy: 1.138269239196638 Energy: 1.0358350744181744 Energy: 1.0892233242145735 Energy: 1.0494769513095012 Energy: 1.1741764616716646 Energy: 1.0684888242723596 Energy: 1.0892233242122737 Energy: 1.0494769513100763 Energy: 1.17417646167109 Energy: 0.9935964139695947 Energy: 1.1089009927465594 Energy: 1.042634817442832 Energy: 1.0778853563313777 Energy: 0.9935964139701695 Energy: 1.1089009927459847 Energy: 1.042634817443982 Energy: 1.1589986929844163 Energy: 1.0236336919899092 Energy: 1.2906148850989567 Energy: 1.0036429270386436 Energy: 1.158998692985566 Energy: 1.0236336919887854 Energy: 1.2906148851006811 Energy: 0.9966682965159105 Energy: 1.1193160632876404 Energy: 1.1974143592694608 Energy: 1.1275674310630097 Energy: 0.9966682965147606 Energy: 1.1193160632887902 Energy: 1.1974143592688857 Energy: 1.1675123080426373 Energy: 1.0237209028733814 Energy: 1.2593542951578904 Energy: 1.082220537449599 Energy: 1.1675123080432124 Energy: 1.0237209028722314 Energy: 1.2593542951567405 minimum gb energy = 0.9906720066540379 eV minimum distance = 2.30088972893083 Angstroms sigma value = 113 ======================================== theta = 52.659006983369785 ======================================== Energy: 1.1362073302771158 Energy: 1.1690086844894862 Energy: 1.1453871907186028 Energy: 1.169527332851478 Energy: 1.1362073302706988 Energy: 1.1690086844894862 Energy: 1.145387190715394 Energy: 1.135967875946153 Energy: 1.1504889248143468 Energy: 1.199541939914317 Energy: 1.162155580164036 Energy: 1.135967875946153 Energy: 1.1504889248175556 Energy: 1.199541939914317 Energy: 1.1366479042594997 Energy: 1.1216888829914626 Energy: 1.1545770898579872 Energy: 1.128404061439215 Energy: 1.1366479042594997 Energy: 1.1216888829946712 Energy: 1.1545770898579872 Energy: 1.061562810064806 Energy: 1.15658576412932 Energy: 1.234407554727739 Energy: 1.1527976019059478 Energy: 1.0615628100615973 Energy: 1.15658576412932 Energy: 1.2344075547309477 Energy: 1.1447873579173915 Energy: 1.0804539930295511 Energy: 1.1068480373575469 Energy: 1.0796358940089124 Energy: 1.1447873579173915 Energy: 1.0804539930263424 Energy: 1.1068480373607554 Energy: 1.0692850826543756 Energy: 1.1056511378658962 Energy: 1.1868007345926956 Energy: 1.131439948445368 Energy: 1.0692850826543756 Energy: 1.1056511378658962 Energy: 1.1868007345926956 Energy: 1.1366454463292717 Energy: 1.0805498237295517 Energy: 1.1185677830397573 Energy: 1.0853831933701161 Energy: 1.1366454463260631 Energy: 1.0805498237231344 Energy: 1.1333197562754844 Energy: 1.0299360488806995 Energy: 1.1251283782774997 Energy: 1.2225435265107973 Energy: 1.1254991347311551 Energy: 1.0299360488806995 Energy: 1.1251283782774997 Energy: 1.2225435265107973 Energy: 1.1368041620138583 Energy: 1.0519305228445175 Energy: 1.1610261204855226 Energy: 1.0824174267804858 Energy: 1.136804162017067 Energy: 1.0519305228477265 Energy: 1.161026120488731 Energy: 1.051856662304043 Energy: 1.1182315410899388 Energy: 1.2500891641906648 Energy: 1.1414828531283705 Energy: 1.051856662304043 Energy: 1.1182315410899388 Energy: 1.2500891641938734 Energy: 1.1108408448959841 Energy: 1.1355594215149927 Energy: 1.2629021127007771 Energy: 1.0576010980439523 Energy: 1.1108408448991927 Energy: 1.1355594215182012 Energy: 1.2629021127007771 Energy: 1.0518697960912926 Energy: 1.0959754281484877 Energy: 1.3011908092633078 Energy: 1.1168527320643966 Energy: 1.0518697960912926 Energy: 1.0959754281452794 Energy: 1.3011908092633078 Energy: 1.1281969871308348 Energy: 1.1137538414022299 Energy: 1.2811865678423102 Energy: 1.1021398336573518 Energy: 1.1281969871340434 Energy: 1.1137538414022299 Energy: 1.2811865678391017 Energy: 1.1301078203449972 Energy: 1.1965077366045045 Energy: 1.3120333387836811 Energy: 1.1856208476677637 Energy: 1.130107820348206 Energy: 1.1965077366077133 Energy: 1.3120333387836811 Energy: 1.1282090696870848 Energy: 1.1362907316132986 Energy: 1.2853591652542966 Energy: 1.1965672910145733 Energy: 1.128209069683876 Energy: 1.1362907316165074 Energy: 1.2853591652542966 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1.153346043325193 Energy: 1.1536184314506235 Energy: 0.948064783523684 Energy: 1.1533460433266398 Energy: 1.153618431451347 Energy: 0.9480647835692599 Energy: 1.1536184314506235 Energy: 1.1533460433259164 Energy: 1.1536184314520703 Energy: 0.9480647835273011 Energy: 1.1533460433259164 Energy: 1.153618431451347 Energy: 0.9480647835193433 Energy: 1.153618431451347 Energy: 1.1533460433244693 Energy: 1.153618431451347 Energy: 0.9480647835121091 Energy: 1.1533460433266398 Energy: 1.153618431451347 Energy: 0.948064783485375 Energy: 1.1536184314520703 Energy: 1.1533460433259164 Energy: 1.153618431451347 Energy: 0.9480647834036605 minimum gb energy = 0.9446162748826987 eV minimum distance = 2.3865426110734 Angstroms sigma value = 23