Model name: model_name=Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000 a1: a1=[1, 1, -1] a2: a2=[-1, 1, 0] a3: a3=[1, 1, 2] Species: species=Al Lattice type: short_name=fcc Lattice constant (meters) and cohesive energy (J): a=4.049998886883259 cohesive_energy=3.360254209517774 mass=26.981538 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: 0.011721968151781302 Energy: 0.20667333801350757 Energy: 0.20667333801350757 Energy: 0.011721968151781302 Energy: 0.20667333801350757 Energy: 0.20667333801350757 Energy: 0.011721968151781302 Energy: 0.20667333801350757 Energy: 0.20667333801350757 Energy: 0.011721968151781302 Energy: 0.20627800527775578 Energy: 0.012716853075022901 Energy: 0.2070220483594958 Energy: 0.20627800527775578 Energy: 0.012716853075022901 Energy: 0.2070220483594958 Energy: 0.20627800527775578 Energy: 0.012716853075022901 Energy: 0.2070220483594958 Energy: 0.20627800527775578 Energy: 0.8818175191655435 Energy: 0.39779772253987744 Energy: 0.18056233132456515 Energy: 0.8967896608326194 Energy: 0.39779772253987744 Energy: 0.4322167987746549 Energy: 0.6398492764107279 Energy: 0.2748282152290641 Energy: 0.39779772253987744 Energy: 0.6398543160079647 Energy: 0.20627800527775578 Energy: 0.2070220483594958 Energy: 0.012716853075022901 Energy: 0.20627800527775578 Energy: 0.2070220483594958 Energy: 0.012716853075022901 Energy: 0.20627800527775578 Energy: 0.2070220483594958 Energy: 0.01271685307617457 Energy: 0.20627800527775578 Energy: 0.011721968151781302 Energy: 0.20667333801350757 Energy: 0.20667333801350757 Energy: 0.011721968151781302 Energy: 0.20667333801350757 Energy: 0.20667333801350757 Energy: 0.011721968151781302 Energy: 0.20667333801350757 Energy: 0.20667333801350757 Energy: 0.011721968151781302 Energy: 0.20627800527775578 Energy: 0.012716853075022901 Energy: 0.2070220483594958 Energy: 0.20627800527775578 Energy: 0.012716853075022901 Energy: 0.2070220483594958 Energy: 0.20627800527775578 Energy: 0.01271685307617457 Energy: 0.2070220483594958 Energy: 0.20627800527775578 Energy: 0.6398480194385125 Energy: 0.13015798084059782 Energy: 0.014719493974304136 Energy: 0.6398435463794911 Energy: 0.39779772253987744 Energy: 0.014719493974304136 Energy: 0.6398226647496493 Energy: 0.13015798084059782 Energy: 0.18056233132456515 Energy: 0.6399010612459376 minimum gb energy = 0.011721968151781302 eV minimum distance = 2.65819585127024 Angstroms sigma value = 3 ======================================== theta = 23.07391806563098 ======================================== Energy: 0.5894706269966625 Energy: 0.7359137287743441 Energy: 0.7748522282896431 Energy: 0.5346335632898013 Energy: 0.7359137287743441 Energy: 0.7748522282871042 Energy: 0.589470626997791 Energy: 0.7359137287749083 Energy: 0.7748522282876684 Energy: 0.5346335632898013 Energy: 0.6456140242346703 Energy: 0.5781081151936438 Energy: 0.7855514010297768 Energy: 0.6456145251249454 Energy: 0.5781081151933616 Energy: 0.7855514007500614 Energy: 0.6456126001043717 Energy: 0.5781081151939258 Energy: 0.7855514007692442 Energy: 0.6456147687754635 Energy: 0.8229262870223979 Energy: 0.7098892680230121 Energy: 0.8021323749979007 Energy: 0.7987435054949922 Energy: 0.7098892680227299 Energy: 0.8021323749993111 Energy: 0.82292628702268 Energy: 0.7098892680227299 Energy: 0.8021323749995932 Energy: 0.7987435054958385 Energy: 0.7442767278460937 Energy: 0.7433842172066726 Energy: 0.5404712196743766 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sigma value = 219 ======================================== theta = 78.46304096718453 ======================================== Energy: 0.6831190140759218 Energy: 0.715105613147839 Energy: 0.714827201555589 Energy: 0.6831190140759218 Energy: 0.71510183810463 Energy: 0.714829696022297 Energy: 0.6831190140759218 Energy: 0.7151038708298095 Energy: 0.7148295436049992 Energy: 0.6831190140759218 Energy: 0.6821899977807664 Energy: 0.6714475539862612 Energy: 0.6957558977283885 Energy: 0.6820273372584154 Energy: 0.6714475539898296 Energy: 0.6957558977292806 Energy: 0.6820467045654169 Energy: 0.6714475539862612 Energy: 0.6957558977292806 Energy: 0.6820350830560843 Energy: 0.6543736028566094 Energy: 0.6783805607355764 Energy: 0.6545039742995039 Energy: 0.6543736193661286 Energy: 0.6783805607364685 Energy: 0.6544908524920693 Energy: 0.6543736966991934 Energy: 0.6783805607364685 Energy: 0.65450785966631 Energy: 0.6543749587420664 Energy: 0.8251480051603881 Energy: 0.6736816470214907 Energy: 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0.8380525890271144 Energy: 0.8380901140832526 Energy: 0.6772782726030216 Energy: 0.6985942015710546 Energy: 0.6540977031609392 Energy: 0.7743551674370135 Energy: 0.6985942015708531 Energy: 0.6540977031609392 Energy: 0.7743551674364091 Energy: 0.6985942015706516 Energy: 0.6540977031609392 Energy: 0.774355167436812 Energy: 0.6985942015708531 Energy: 0.7051788634705997 Energy: 0.6480549844821596 Energy: 0.7089547975260145 Energy: 0.7051788634703983 Energy: 0.6480549844819581 Energy: 0.7089547975260145 Energy: 0.7051788634703983 Energy: 0.6480549844819581 Energy: 0.7089547975260145 Energy: 0.7051788634701966 Energy: 0.7084397960619042 Energy: 0.6505456131063231 Energy: 0.8443703973818033 Energy: 0.7084397960619042 Energy: 0.6505456131063231 Energy: 0.8443703973822064 Energy: 0.7084397960619042 Energy: 0.6505456131061217 Energy: 0.8443703973818033 Energy: 0.7084397960619042 Energy: 0.7958145071598247 Energy: 0.6470460358940644 Energy: 0.7708731195280737 Energy: 0.7958145071598247 Energy: 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0.6559884662050134 Energy: 0.7065487653412764 Energy: 0.6625572629734381 Energy: 0.6559882062378113 Energy: 0.7065487653396255 Energy: 0.6448554341298737 Energy: 0.6506514667189722 Energy: 0.7890599149148004 Energy: 0.6448554341298737 Energy: 0.6506514667305282 Energy: 0.7890599149164512 Energy: 0.6448554341282229 Energy: 0.6506514667173212 Energy: 0.7890599149164512 Energy: 0.6448554341282229 Energy: 0.7149918792925126 Energy: 0.7336446891862991 Energy: 0.720031899736263 Energy: 0.7149918792941635 Energy: 0.7336446891862991 Energy: 0.7200318997379139 Energy: 0.7149918792925126 Energy: 0.7336446891879501 Energy: 0.7200318997379139 Energy: 0.7149918792925126 minimum gb energy = 0.6323881019498441 eV minimum distance = 2.50159649550149 Angstroms sigma value = 437 ======================================== theta = 117.03569178941231 ======================================== Energy: 0.6433654288794315 Energy: 0.6055745600454492 Energy: 0.6056810853121832 Energy: 0.6433654288794315 Energy: 0.6055745600454492 Energy: 0.6056810853121832 Energy: 0.6433654288794315 Energy: 0.6055745600448479 Energy: 0.6056810853115817 Energy: 0.6433654288794315 Energy: 0.7307045529835043 Energy: 0.6247082992983892 Energy: 0.5925036040529688 Energy: 0.7307053620296244 Energy: 0.6247082992983892 Energy: 0.5925036040529688 Energy: 0.7307052503010233 Energy: 0.6247082992983892 Energy: 0.5925036040535702 Energy: 0.7307004194682195 Energy: 0.7294019372853299 Energy: 0.6365501591950666 Energy: 0.7463891092467816 Energy: 0.7294019372853299 Energy: 0.6365501591950666 Energy: 0.7463891092804624 Energy: 0.7294019372853299 Energy: 0.6365501591950666 Energy: 0.74638910923355 Energy: 0.7294019372853299 Energy: 0.6760700256817576 Energy: 0.7893480601231194 Energy: 0.6444471902899603 Energy: 0.6760700256811562 Energy: 0.7893480594095381 Energy: 0.6444471902899603 Energy: 0.6760700256811562 Energy: 0.7893480597467819 Energy: 0.6444471902905619 Energy: 0.6760700256811562 Energy: 0.7071307244422291 Energy: 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0.688050229315674 Energy: 0.6632480874725928 Energy: 0.9583253978837717 Energy: 0.6906699603609009 Energy: 0.6023421269605671 Energy: 0.9583253978837717 Energy: 0.6906699603609009 Energy: 0.6023421269605671 Energy: 0.9583253978831703 Energy: 0.6906699603615024 Energy: 0.6023421269605671 Energy: 0.9583253978831703 Energy: 0.6908684116820274 Energy: 0.6715810330524477 Energy: 0.6680873245866868 Energy: 0.6908684116820274 Energy: 0.6715810320142253 Energy: 0.667866309356755 Energy: 0.6908684116820274 Energy: 0.6715810309994318 Energy: 0.6678786096883058 Energy: 0.6908684116820274 Energy: 0.6747495468426292 Energy: 0.6277486528269873 Energy: 0.7157552607047605 Energy: 0.6747224482746839 Energy: 0.6277486528269873 Energy: 0.638242102947826 Energy: 0.6747496825238019 Energy: 0.6277486528269873 Energy: 0.638242102947826 Energy: 0.6747497137390909 Energy: 0.664210289019758 Energy: 0.613291624183212 Energy: 0.5922433062355255 Energy: 0.6642102890185551 Energy: 0.613291624183212 Energy: 0.5922425467116293 Energy: 0.6642102890131422 Energy: 0.613291624183212 Energy: 0.5922426079699729 Energy: 0.6642102890155479 Energy: 0.6023105655492865 Energy: 0.6282693654221018 Energy: 0.60221095540953 Energy: 0.6023105655492865 Energy: 0.6282693654227031 Energy: 0.60221095540953 Energy: 0.602310565549888 Energy: 0.6282693654239061 Energy: 0.60221095540953 Energy: 0.6023105655492865 Energy: 0.7169167525047317 Energy: 0.5921669641255566 Energy: 0.7531461197528453 Energy: 0.7169167525083404 Energy: 0.5921669641255566 Energy: 0.7531461197534469 Energy: 0.7169167525065361 Energy: 0.5921669641261581 Energy: 0.7531461197534469 Energy: 0.7169167525059347 minimum gb energy = 0.5898749964982327 eV minimum distance = 2.57597404249797 Angstroms sigma value = 33