Model name: model_name=Tersoff_LAMMPS_MuellerErhartAlbe_2007_Fe__MO_137964310702_002 a1: a1=[1, 1, -1] a2: a2=[-1, 1, 0] a3: a3=[1, 1, 2] Species: species=Fe Lattice type: short_name=fcc Lattice constant (meters) and cohesive energy (J): a=3.6111526265740403 cohesive_energy=4.249969078910889 mass=55.845 Min. tilt angle (degrees): theta_min=0.0 Max. tilt angle (degrees): theta_max=120.0 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: 0.018633340283511608 Energy: 0.40906897176931345 Energy: 0.40906897176931345 Energy: 0.018633340283511608 Energy: 0.40906897176931345 Energy: 0.40906897176931345 Energy: 0.018633340283511608 Energy: 0.40906897176931345 Energy: 0.40906897176931345 Energy: 0.018633340283511608 Energy: 0.40692920121461923 Energy: 0.022371787137043693 Energy: 0.4064542095691492 Energy: 0.40692920121461923 Energy: 0.022371787137043693 Energy: 0.4064542095691492 Energy: 0.40692920121461923 Energy: 0.022371787137043693 Energy: 0.40645420956770056 Energy: 0.40692920121317067 Energy: 0.8657900300449862 Energy: 0.019454273772810816 Energy: 0.8493472668841328 Energy: 1.1229930076508159 Energy: 0.019454273772810816 Energy: 0.2403258635489455 Energy: 0.8280738837095071 Energy: 0.019454273772810816 Energy: 0.24032586355039406 Energy: 0.8280572140941763 Energy: 0.40692920121461923 Energy: 0.40645420956770056 Energy: 0.022371787137043693 Energy: 0.40692920121317067 Energy: 0.4064542095691492 Energy: 0.022371787137043693 Energy: 0.40692920121317067 Energy: 0.4064542095691492 Energy: 0.022371787138492288 Energy: 0.40692920121317067 Energy: 0.018633340283511608 Energy: 0.40906897176931345 Energy: 0.40906897176931345 Energy: 0.018633340283511608 Energy: 0.40906897176931345 Energy: 0.40906897176931345 Energy: 0.0186333402849602 Energy: 0.40906897176931345 Energy: 0.40906897176931345 Energy: 0.018633340283511608 Energy: 0.40692920121317067 Energy: 0.022371787137043693 Energy: 0.40645420956770056 Energy: 0.40692920121461923 Energy: 0.022371787138492288 Energy: 0.4064542095691492 Energy: 0.40692920121461923 Energy: 0.022371787137043693 Energy: 0.40645420956770056 Energy: 0.40692920121317067 Energy: 0.8280810837259363 Energy: 0.019454273774259408 Energy: 0.24032586355039406 Energy: 0.8280807538497889 Energy: 0.019454273772810816 Energy: 0.2403258635489455 Energy: 1.881870416370348 Energy: 0.019454273772810816 Energy: 0.24032586355039406 Energy: 1.1229930076508159 minimum gb energy = 0.018633340283511608 eV minimum distance = 2.22826714490667 Angstroms sigma value = 3 ======================================== theta = 23.07391806563098 ======================================== Energy: 1.103256304886243 Energy: 1.7727559829174242 Energy: 1.2972749410070348 Energy: 1.0036519801498478 Energy: 1.7727559829209727 Energy: 1.2972749410141313 Energy: 1.1032563048826944 Energy: 1.7727559829209727 Energy: 1.2972749410105828 Energy: 1.0036519801498478 Energy: 1.4582252531874162 Energy: 1.0544773595487618 Energy: 1.5141382607657758 Energy: 1.4582252531874162 Energy: 1.0544773595487618 Energy: 1.5141382607622274 Energy: 1.4582252531874162 Energy: 1.0544773595452135 Energy: 1.5141382607657758 Energy: 1.4582252531874162 Energy: 1.5854691239832077 Energy: 1.6993023270088015 Energy: 1.4455610643553556 Energy: 1.5657871328294453 Energy: 1.6993023270088015 Energy: 1.4455610643553556 Energy: 1.5854691239796594 Energy: 1.6993023270088015 Energy: 1.445561064348259 Energy: 1.5657871328223487 Energy: 1.6211883130918734 Energy: 1.9031697498544022 Energy: 0.8996149977153669 Energy: 1.6211883130883251 Energy: 1.9031697498544022 Energy: 0.8996149977189151 Energy: 1.6211883130847768 Energy: 1.9031697498544022 Energy: 0.8996149977153669 Energy: 1.621188313074132 Energy: 0.8902688018136206 Energy: 1.412477900925072 Energy: 1.2883168364661945 Energy: 0.8902688018136206 Energy: 1.309339294310346 Energy: 1.276724834089423 Energy: 0.8902688018136206 Energy: 1.412477900925072 Energy: 1.2883168364732913 Energy: 0.8902688018100722 Energy: 1.748228649905706 Energy: 1.148320422213975 Energy: 1.710553926595772 Energy: 1.748228649905706 Energy: 1.148320422217523 Energy: 1.7105539265922238 Energy: 1.7482286499021578 Energy: 1.1483204222210714 Energy: 1.7105539265922238 Energy: 1.748228649905706 Energy: 1.8324951705300472 Energy: 1.2954715907006347 Energy: 1.7800187301263513 Energy: 1.8324951705300472 Energy: 1.2954715907006347 Energy: 1.7800187301298995 Energy: 1.8324951705300472 Energy: 1.2954715907006347 Energy: 1.780018730133448 Energy: 1.832495170533596 Energy: 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1.0415318278879517 Energy: 1.43383647463336 Energy: 1.4751317879448624 Energy: 1.4727019544877291 Energy: 1.5801518722279482 Energy: 0.9031837970764692 Energy: 1.4727019544877291 Energy: 1.5801518722279482 Energy: 0.9031837970764692 Energy: 1.4727019544877291 Energy: 1.5801518722279482 Energy: 0.9031837970764692 Energy: 1.4727019544912776 Energy: 1.0968083819477001 Energy: 1.7192218373668164 Energy: 1.2282773692643263 Energy: 1.0968083819477001 Energy: 1.679562325097523 Energy: 1.2282773692608424 Energy: 1.0968083819441519 Energy: 1.7192218373668164 Energy: 1.2282773692643263 Energy: 1.0968083819477001 Energy: 1.214139411226992 Energy: 1.6085599545368952 Energy: 1.6598825535478294 Energy: 1.214139411226992 Energy: 1.6694681232725446 Energy: 1.6598825535513777 Energy: 1.214139411226992 Energy: 1.6085599545333467 Energy: 1.6598825535478294 Energy: 1.2141394112305404 Energy: 1.3665553007019546 Energy: 0.9024180304990906 Energy: 1.7904650035754626 Energy: 1.3665553007090514 Energy: 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1.2972749410354212 Energy: 0.9028602510483512 Energy: 1.7727559829209727 Energy: 1.297274941031873 Energy: 1.0037320052918735 Energy: 1.458225253183868 Energy: 1.0544773595487618 Energy: 1.5141382607622274 Energy: 1.4582252531874162 Energy: 1.0544773595487618 Energy: 1.5141382607622274 Energy: 1.458225253183868 Energy: 1.0544773595452135 Energy: 1.5141382607693241 Energy: 1.4582252531874162 Energy: 1.5529499037608652 Energy: 1.69930232701235 Energy: 1.4455610643553556 Energy: 1.539564004905344 Energy: 1.6993023270088015 Energy: 1.4455610643553556 Energy: 1.552949903757317 Energy: 1.6993023270088015 Energy: 1.445561064351807 Energy: 1.539564004905344 Energy: 1.6211883130989702 Energy: 1.9031697498544022 Energy: 0.8996149977189151 Energy: 1.6211883130954217 Energy: 1.9031697498544022 Energy: 0.8996149977189151 Energy: 1.6211883130954217 Energy: 1.9031697498544022 Energy: 0.8996149977153669 Energy: 1.6211883130883251 minimum gb energy = 0.8497407797787039 eV minimum distance = 2.27450476254702 Angstroms sigma value = 75 ======================================== theta = 34.04773236999154 ======================================== Energy: 1.3869361981854487 Energy: 1.0630950550178304 Energy: 1.0680678122739455 Energy: 1.2454324980336173 Energy: 1.063095055019562 Energy: 1.068067812277377 Energy: 1.3869361981854487 Energy: 1.0630950550212932 Energy: 1.068067812277377 Energy: 1.2454324980336173 Energy: 1.6086584605751744 Energy: 1.352300020220862 Energy: 1.7935276067769503 Energy: 1.6086584605717116 Energy: 1.352300020220862 Energy: 1.7935276067821446 Energy: 1.6086584605734429 Energy: 1.3523000202243247 Energy: 1.7935276067821446 Energy: 1.6086584605751744 Energy: 1.5750583115385228 Energy: 1.6266452772752151 Energy: 1.3447616599054453 Energy: 1.566731704644261 Energy: 1.6266452772752151 Energy: 1.3447616599071768 Energy: 1.5750583115402539 Energy: 1.6266452772752151 Energy: 1.3447616599071768 Energy: 1.5667317046476923 Energy: 1.2511981422193812 Energy: 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1.226030588659896 Energy: 1.221537598158793 Energy: 1.1668320288903102 Energy: 1.226030588659896 minimum gb energy = 1.0324663887464223 eV minimum distance = 2.27606460411386 Angstroms sigma value = 185 ======================================== theta = 62.96430821058772 ======================================== Energy: 1.3480716207866885 Energy: 0.6633362175238241 Energy: 0.6656711240823867 Energy: 0.9745093415692635 Energy: 0.6633362175250597 Energy: 0.6656711240836221 Energy: 1.3480716207873062 Energy: 0.6633362175253403 Energy: 0.6656711240790176 Energy: 0.9745093415692635 Energy: 1.2352120436421217 Energy: 0.6728906951008216 Energy: 0.8384593883654975 Energy: 1.1417725676575954 Energy: 0.6728906951002039 Energy: 1.2134073291507332 Energy: 1.2352120436415044 Energy: 0.6728906950995862 Energy: 0.8384593883645428 Energy: 1.1417725676563601 Energy: 0.9406447849116787 Energy: 0.6839724156886015 Energy: 0.9348348149557271 Energy: 1.0852591447775952 Energy: 0.6839724156879837 Energy: 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1.487252596251313 Energy: 1.5163943588829116 Energy: 1.4326212166371939 Energy: 1.4872525962451424 Energy: 1.5163943588849433 Energy: 1.6720972889577326 Energy: 1.4708958914385768 Energy: 1.6177896543637433 Energy: 1.6720972889618713 Energy: 1.4708958914344379 Energy: 1.6177896543616361 Energy: 1.6720972889618713 Energy: 1.4708958914364696 Energy: 1.6177896543637433 Energy: 1.6720972889577326 Energy: 1.6213072369322468 Energy: 1.4224482720151206 Energy: 1.6031360667002437 Energy: 1.6213072369322468 Energy: 1.4224482720171525 Energy: 1.6031360666278516 Energy: 1.6213072369322468 Energy: 1.4224482720171525 Energy: 1.6031360664644805 Energy: 1.6213072369322468 Energy: 1.655768542978234 Energy: 1.3818119810251492 Energy: 1.6117713819022603 Energy: 1.655768542980266 Energy: 1.3818119810231175 Energy: 1.6117713819001531 Energy: 1.655768542980266 Energy: 1.3818119810251492 Energy: 1.6117713818981212 Energy: 1.6557685429822975 Energy: 1.5802464851117526 Energy: 1.7847268602770394 Energy: 1.5167153346628028 Energy: 1.5802464851137843 Energy: 1.7847268602811786 Energy: 1.5167153346628028 Energy: 1.5802464851137843 Energy: 1.7847268602791466 Energy: 1.5167153346628028 Energy: 1.5802464851137843 Energy: 1.3625131704904756 Energy: 1.6516535862852606 Energy: 1.5201554406830222 Energy: 1.3625131704884437 Energy: 1.6516535862790147 Energy: 1.5201554406830222 Energy: 1.3625131704904756 Energy: 1.651653586281122 Energy: 1.520155440678883 Energy: 1.3625131704884437 Energy: 1.6816242389828977 Energy: 1.5688010485954795 Energy: 1.4851435088011244 Energy: 1.6816242389828977 Energy: 1.5688010485954795 Energy: 1.4851435088011244 Energy: 1.6816242389808658 Energy: 1.5688010485954795 Energy: 1.4851435088011244 Energy: 1.6816242389828977 minimum gb energy = 1.3523471940915266 eV minimum distance = 2.25169875517801 Angstroms sigma value = 293 ======================================== theta = 91.16938280561406 ======================================== Energy: 1.416810204266887 Energy: 1.7324432977441906 Energy: 1.732205241628268 Energy: 1.4168102042666104 Energy: 1.7324432977444206 Energy: 1.732205241628775 Energy: 1.416810204266887 Energy: 1.732443297743914 Energy: 1.732205241628775 Energy: 1.4168102042666104 Energy: 1.6423238301085892 Energy: 1.4831383605827486 Energy: 1.5687611310275966 Energy: 1.6423238301032896 Energy: 1.4831383605842694 Energy: 1.5687611310283338 Energy: 1.6423238301055478 Energy: 1.4831383605820112 Energy: 1.5687611310283338 Energy: 1.642323830099465 Energy: 1.4793310837659537 Energy: 1.4349493059184406 Energy: 1.4842706636376384 Energy: 1.479331083766737 Energy: 1.434949305922496 Energy: 1.484270663636348 Energy: 1.4793310837647093 Energy: 1.4349493059179337 Energy: 1.4842706636371314 Energy: 1.4793310837657234 Energy: 1.529426647189044 Energy: 1.4803121136370148 Energy: 2.018932639785048 Energy: 1.5294266471900577 Energy: 1.480312113637245 Energy: 2.0189326397847718 Energy: 1.5294266471897813 Energy: 1.4803121136370148 Energy: 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1.6764174748739407 Energy: 1.42474781249065 Energy: 1.6372207534604721 Energy: 1.676417474857213 Energy: 1.4247478124918944 Energy: 1.637220753460979 Energy: 1.3847062084650534 Energy: 1.6089962030583642 Energy: 1.615550391759637 Energy: 1.384706208466067 Energy: 1.6089962030585945 Energy: 1.6155503917558582 Energy: 1.3847062084622883 Energy: 1.608996203058871 Energy: 1.615550391758623 Energy: 1.384706208462012 Energy: 1.6139403191873605 Energy: 1.5262873433845592 Energy: 1.5277604510622504 Energy: 1.6139403191875912 Energy: 1.526287343382301 Energy: 1.5277604510627572 Energy: 1.6139403191865773 Energy: 1.5262873433825315 Energy: 1.5277604510622504 Energy: 1.6139403191875912 Energy: 1.3837927892124182 Energy: 1.6642955848038403 Energy: 1.58109268798491 Energy: 1.3837927892121877 Energy: 1.6642955848061443 Energy: 1.5810926879831129 Energy: 1.3837927892129251 Energy: 1.6642955848041168 Energy: 1.5810926879836198 Energy: 1.3837927892132016 Energy: 1.6370834219889465 Energy: 1.424497351478658 Energy: 1.6347533977801358 Energy: 1.6370834219889465 Energy: 1.4244973514789345 Energy: 1.6347533977839146 Energy: 1.6370834219884398 Energy: 1.4244973514794415 Energy: 1.63475339778138 Energy: 1.63708342198867 Energy: 1.791243936561661 Energy: 1.5616828065698412 Energy: 1.3825973020580324 Energy: 1.7912439365629513 Energy: 1.5616828065698412 Energy: 1.382597302059323 Energy: 1.7912439365636887 Energy: 1.561682806569611 Energy: 1.3825973020641154 Energy: 1.791243936562675 Energy: 1.5299940946688964 Energy: 2.020236339321617 Energy: 1.4749399893917883 Energy: 1.5299940946681132 Energy: 2.0202363393229072 Energy: 1.4749399893920188 Energy: 1.52999409466862 Energy: 2.0202363393224005 Energy: 1.4749399893915118 Energy: 1.5299940946696338 minimum gb energy = 1.3825973020580324 eV minimum distance = 2.24774406787993 Angstroms sigma value = 293 ======================================== theta = 101.5369590328155 ======================================== Energy: 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1.3888978589966035 Energy: 1.5391841188375395 Energy: 1.3498670253916147 Energy: 1.8925803396637915 Energy: 1.539184118843769 Energy: 1.3498739164965345 Energy: 1.8925803396637915 Energy: 1.539184118835463 Energy: 1.3498670253936913 Energy: 1.8925803396679444 Energy: 1.539184118835463 Energy: 1.723549163272911 Energy: 1.3987968115302327 Energy: 1.542713530869169 Energy: 1.723549163272911 Energy: 1.3987968115323093 Energy: 1.5427135308670925 Energy: 1.7235491632708346 Energy: 1.3987968115281564 Energy: 1.5427135308670925 Energy: 1.7235491632749875 Energy: 1.7031450953543397 Energy: 1.4158055607440274 Energy: 1.3708001028104946 Energy: 1.7031450953522633 Energy: 1.415805560746104 Energy: 1.3707834733594269 Energy: 1.7031450953543397 Energy: 1.4158055607440274 Energy: 1.370800102806342 Energy: 1.7031450953522633 Energy: 1.459364373598867 Energy: 1.4551621377572965 Energy: 1.7120846554764675 Energy: 1.4593643736029822 Energy: 1.4551621377552202 Energy: 1.7120846554681615 Energy: 1.4593643736029822 Energy: 1.4551621377552202 Energy: 1.7120846554743911 Energy: 1.4593643736009057 Energy: 1.4139535988839578 Energy: 1.4998734772932 Energy: 1.5393920428443046 Energy: 1.4139535988860343 Energy: 1.4998734772911235 Energy: 1.539392042846381 Energy: 1.4139535988881107 Energy: 1.4998734772932 Energy: 1.5393920428443046 Energy: 1.4139535988881107 minimum gb energy = 1.308165619192861 eV minimum distance = 2.26792364457754 Angstroms sigma value = 437 ======================================== theta = 117.03569178941231 ======================================== Energy: 1.2987540823340167 Energy: 1.4609643723462924 Energy: 1.5128997549732004 Energy: 1.2987540823340167 Energy: 1.460964372350075 Energy: 1.5128997549331056 Energy: 1.2987540823340167 Energy: 1.4609643723515882 Energy: 1.5128997549868173 Energy: 1.2987540823340167 Energy: 1.694359904562811 Energy: 1.2808258400320525 Energy: 1.5254226702530884 Energy: 1.694359904562811 Energy: 1.2808258400328092 Energy: 1.5254226702538451 Energy: 1.694359904562811 Energy: 1.2808258400335655 Energy: 1.5254226702538451 Energy: 1.6943599045620545 Energy: 1.510469763147755 Energy: 1.24511609767588 Energy: 1.6954154112462865 Energy: 1.5104697631469985 Energy: 1.2451160976773932 Energy: 1.6954154112462865 Energy: 1.511017015020233 Energy: 1.24511609767588 Energy: 1.6954154112462865 Energy: 1.511017015017207 Energy: 1.4425578991028165 Energy: 1.5698656665748576 Energy: 1.472145749565748 Energy: 1.4425578991013035 Energy: 1.5698656665620656 Energy: 1.472145749565748 Energy: 1.4425578991028165 Energy: 1.5698656665990658 Energy: 1.472145749567261 Energy: 1.4425578991013035 Energy: 1.5030805702223913 Energy: 1.304808661396429 Energy: 1.8965846162265734 Energy: 1.5030805702216348 Energy: 1.3048086613971854 Energy: 1.8965846162265734 Energy: 1.5030805702223913 Energy: 1.3048086613956724 Energy: 1.89658461622733 Energy: 1.5030805702216348 Energy: 1.5228785200394892 Energy: 1.524548759782245 Energy: 1.2728900097781901 Energy: 1.5228785200387325 Energy: 1.524548759782245 Energy: 1.2728900097797031 Energy: 1.5228785200387325 Energy: 1.5245487597845144 Energy: 1.2728900097781901 Energy: 1.5228785200402457 Energy: 1.5130619846350435 Energy: 1.3204923752065407 Energy: 1.2558135037292968 Energy: 1.5130619846327742 Energy: 1.3204923752065407 Energy: 1.2558135037292968 Energy: 1.513061984634287 Energy: 1.3204923752050275 Energy: 1.25581350372854 Energy: 1.5130619846335305 Energy: 1.4448945469619952 Energy: 1.586980048009935 Energy: 1.4539082799748115 Energy: 1.4448945469597256 Energy: 1.5869800480106915 Energy: 1.4539082799748115 Energy: 1.4448945469597256 Energy: 1.5869800480084222 Energy: 1.453908279975568 Energy: 1.4448945469604821 Energy: 1.6760766003090266 Energy: 1.5338402828275264 Energy: 1.3136741023514382 Energy: 1.6760766003090266 Energy: 1.5338402828237439 Energy: 1.3136741023484124 Energy: 1.6760766003060008 Energy: 1.5338402828267699 Energy: 1.3136741023506822 Energy: 1.6760766003052443 Energy: 1.436476755564543 Energy: 1.4379761506342001 Energy: 1.7839809112075122 Energy: 1.4364767555637863 Energy: 1.4379761506349564 Energy: 1.7839809112067557 Energy: 1.436476755564543 Energy: 1.4379761506349564 Energy: 1.7839809112067557 Energy: 1.4364767555637863 Energy: 1.3532195939216398 Energy: 1.2491509876330245 Energy: 1.5223094603604523 Energy: 1.3532195939231528 Energy: 1.2491509876330245 Energy: 1.5223094603604523 Energy: 1.3532195939216398 Energy: 1.2491509876330245 Energy: 1.5223094603612088 Energy: 1.3532195939239093 Energy: 1.6742643674883997 Energy: 1.2992572732873842 Energy: 1.4317187333457506 Energy: 1.6742643674891562 Energy: 1.2992572732866279 Energy: 1.4317187331567625 Energy: 1.6742643674899127 Energy: 1.2992572732873842 Energy: 1.4317187330508523 Energy: 1.6742643674899127 Energy: 1.3150311022429615 Energy: 1.6222107386213098 Energy: 1.3054958231004332 Energy: 1.3150311022406922 Energy: 1.6222107386190405 Energy: 1.3054958231019462 Energy: 1.3150311022422052 Energy: 1.6222107386182842 Energy: 1.3054958231004332 Energy: 1.3150311022399357 Energy: 1.460902597296828 Energy: 1.4011750085415096 Energy: 1.6363596451109925 Energy: 1.4609025972960714 Energy: 1.4011750085445358 Energy: 1.636359645110236 Energy: 1.460902597298341 Energy: 1.4011750085422663 Energy: 1.6363596451117488 Energy: 1.4609025972975846 minimum gb energy = 1.24511609767588 eV minimum distance = 2.29099015292642 Angstroms sigma value = 33