Model name: model_name=Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_004 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=4.032988503575325 cohesive_energy=2.9236454478732066 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: 0.010287067232078052 Energy: 0.2784216804923731 Energy: 0.2784216804923731 Energy: 0.010287067230916646 Energy: 0.27842168048540467 Energy: 0.2784216804935345 Energy: 0.010287067232078052 Energy: 0.2784216804877275 Energy: 0.2784216804900503 Energy: 0.010287067230916646 Energy: 0.27605155990811686 Energy: 0.013957066780785463 Energy: 0.27593171985580667 Energy: 0.27605155990811686 Energy: 0.013957066780785463 Energy: 0.27593171985580667 Energy: 0.27605155990811686 Energy: 0.013957066780785463 Energy: 0.27593171985812953 Energy: 0.27605155990927827 Energy: 0.5931912656067226 Energy: 0.165805639291025 Energy: 0.5102571089067058 Energy: 0.5932076582194181 Energy: 0.165805639291025 Energy: 0.16580563928986358 Energy: 0.5931388769023918 Energy: 0.165805639291025 Energy: 0.16580563928986358 Energy: 0.5931906735226311 Energy: 0.27605155990811686 Energy: 0.27593171985580667 Energy: 0.013957066781946869 Energy: 0.27605155990811686 Energy: 0.27593171985580667 Energy: 0.013957066781946869 Energy: 0.2760515599069555 Energy: 0.2759317198546453 Energy: 0.013957066780785463 Energy: 0.27605155990811686 Energy: 0.010287067232078052 Energy: 0.27842168049121163 Energy: 0.2784216804923731 Energy: 0.010287067232078052 Energy: 0.2784216804888889 Energy: 0.2784216804900503 Energy: 0.010287067230916646 Energy: 0.2784216804877275 Energy: 0.2784216804900503 Energy: 0.010287067232078052 Energy: 0.27605155990927827 Energy: 0.013957066781946869 Energy: 0.27593171985580667 Energy: 0.27605155990811686 Energy: 0.013957066781946869 Energy: 0.2759317198569682 Energy: 0.27605155990811686 Energy: 0.013957066781946869 Energy: 0.27593171985580667 Energy: 0.27605155990811686 Energy: 0.5932030338405728 Energy: 0.16580563928986358 Energy: 0.3751700786988539 Energy: 0.5932053855275289 Energy: 0.16580563928986358 Energy: 0.4242437270042306 Energy: 0.5931912948576752 Energy: 0.165805639291025 Energy: 0.5102571089067058 Energy: 0.5931383890522698 minimum gb energy = 0.010287067230916646 eV minimum distance = 2.56677768245343 Angstroms sigma value = 3 ======================================== theta = 23.07391806563098 ======================================== Energy: 0.8006515702260403 Energy: 0.7752158374206072 Energy: 0.7755041386863576 Energy: 0.6238397609398715 Energy: 0.7752158374177622 Energy: 0.7755041386869265 Energy: 0.8006515702314454 Energy: 0.7752158374254433 Energy: 0.7755041386909093 Energy: 0.623839760941294 Energy: 0.6750918806107186 Energy: 0.7652029106930277 Energy: 0.7557053804477791 Energy: 0.6750918806027528 Energy: 0.7652029106913208 Energy: 0.7557053804565983 Energy: 0.6750918806018995 Energy: 0.7652029107021313 Energy: 0.7557053804565983 Energy: 0.6750918806138478 Energy: 0.7299102215729648 Energy: 0.8563254811457491 Energy: 0.7556086527843194 Energy: 0.7302172792948515 Energy: 0.8563254811366456 Energy: 0.7556086527885867 Energy: 0.7299102215689821 Energy: 0.8563254811394906 Energy: 0.7556086527851729 Energy: 0.7302172793025326 Energy: 0.7751483555154526 Energy: 0.7747888150323065 Energy: 0.6044400524266419 Energy: 0.7751483555035301 Energy: 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0.7169419896953974 Energy: 0.7752158374220295 Energy: 0.7755041386920472 Energy: 0.8242741528926656 Energy: 0.6750918806053133 Energy: 0.7652029106904674 Energy: 0.7557053804511931 Energy: 0.6750918806024685 Energy: 0.7652029106893294 Energy: 0.755705380458874 Energy: 0.6750918806061668 Energy: 0.765202910697295 Energy: 0.7557053804620034 Energy: 0.6750918806144168 Energy: 0.7019439599786331 Energy: 0.8563254811383526 Energy: 0.7556086527874487 Energy: 0.7290240589365552 Energy: 0.8563254811306974 Energy: 0.7556086527883022 Energy: 0.70194395998034 Energy: 0.8563254811349645 Energy: 0.7556086527791986 Energy: 0.7290240589416758 Energy: 0.7751483555143147 Energy: 0.7747888150377117 Energy: 0.6044400524289177 Energy: 0.7751483555046681 Energy: 0.7747888150340134 Energy: 0.6044400524232281 Energy: 0.7751483555145993 Energy: 0.774788815033729 Energy: 0.604440052424366 Energy: 0.7751483555154526 minimum gb energy = 0.5801960591929882 eV minimum distance = 2.66752685506268 Angstroms sigma value = 75 ======================================== theta = 34.04773236999154 ======================================== Energy: 0.9207987986013295 Energy: 0.7290150078945615 Energy: 0.7290799854790012 Energy: 0.7709463520145767 Energy: 0.7290150078932996 Energy: 0.7290799854913683 Energy: 0.9207987986022886 Energy: 0.7290150078919114 Energy: 0.7290799854862196 Energy: 0.7709463520112705 Energy: 0.8256690870225981 Energy: 0.7653876718364143 Energy: 0.9166886811332683 Energy: 0.8256690870329966 Energy: 0.7653876726886346 Energy: 0.9166886811346564 Energy: 0.8256690870274439 Energy: 0.765387672950035 Energy: 0.9166886811336974 Energy: 0.8256690870267626 Energy: 0.9168065725496845 Energy: 0.7574066382757104 Energy: 0.7293212363016737 Energy: 0.8981362770206284 Energy: 0.7574066383266428 Energy: 0.7293212363019512 Energy: 0.9168065725578871 Energy: 0.7574066382392148 Energy: 0.7293212363004117 Energy: 0.8981362770218904 Energy: 0.863904813836877 Energy: 0.864692415863858 Energy: 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value = 219 ======================================== theta = 78.46304096718453 ======================================== Energy: 0.9495400270543635 Energy: 0.9928610597696017 Energy: 0.9926307125010937 Energy: 0.949540027055263 Energy: 0.9928610597687021 Energy: 0.9926307125010937 Energy: 0.9495400270543635 Energy: 0.9928610597696017 Energy: 0.9926307125010937 Energy: 0.9495400270561628 Energy: 0.9478089129646844 Energy: 0.9458353056060982 Energy: 0.994443970020631 Energy: 0.9478089000716436 Energy: 0.9458353056060982 Energy: 0.994443970020631 Energy: 0.9478107845172323 Energy: 0.9458353056060982 Energy: 0.994443970020631 Energy: 0.9478129767879302 Energy: 0.9488479068192996 Energy: 0.9653719443116724 Energy: 0.949199931311928 Energy: 0.9488479068192996 Energy: 0.9653719443116724 Energy: 0.9491999313128279 Energy: 0.9488479068192996 Energy: 0.9653719443098732 Energy: 0.9491999313128279 Energy: 0.9488479068192996 Energy: 0.9954263840119195 Energy: 0.9456853267526347 Energy: 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0.9478495170133454 Energy: 0.9472612626841049 Energy: 0.9925092898747803 Energy: 0.9954611483071155 Energy: 0.9472612626859043 Energy: 0.9925092898738807 Energy: 0.9954611483071155 Energy: 0.9472612626868039 Energy: 0.9925092898738807 Energy: 0.9954611483071155 Energy: 0.9472612626850047 Energy: 0.9689726953927024 Energy: 0.968366443147356 Energy: 0.9968563909746083 Energy: 0.9689726953927024 Energy: 0.9683664431464564 Energy: 0.9968563909746083 Energy: 0.9689726953927024 Energy: 0.9683664431464564 Energy: 0.9968563909737086 Energy: 0.9689726953927024 minimum gb energy = 0.9456853267526347 eV minimum distance = 2.56620333933098 Angstroms sigma value = 15 ======================================== theta = 88.83061719438597 ======================================== Energy: 1.1158970659333542 Energy: 1.0836440981883335 Energy: 1.0838120039887864 Energy: 1.1190466966608763 Energy: 1.0836440981933109 Energy: 1.08381200398215 Energy: 1.115897065939991 Energy: 1.0836440981883335 Energy: 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1.0716716697033954 Energy: 1.0895870864081323 Energy: 1.146135533545601 Energy: 1.0716716697023796 Energy: 1.0895870864077262 Energy: 1.1461355335449912 Energy: 1.0649797309065032 Energy: 1.1456717360783097 Energy: 1.0722779954861335 Energy: 1.0649797309071125 Energy: 1.145671736074449 Energy: 1.0722779954847108 Energy: 1.0649797309067062 Energy: 1.1456717360766842 Energy: 1.0722779954851174 Energy: 1.0649797309067062 Energy: 1.0655897469744167 Energy: 1.0970873128331244 Energy: 1.1164438031190251 Energy: 1.0655897469760425 Energy: 1.0970873128333276 Energy: 1.1164438031180093 Energy: 1.0655897469750264 Energy: 1.0970873128333276 Energy: 1.1164438031192283 Energy: 1.0655897469760425 Energy: 1.1328795434072971 Energy: 1.0996413584660556 Energy: 1.0996152509210906 Energy: 1.1328795434062813 Energy: 1.099641358467478 Energy: 1.099615250920887 Energy: 1.1328795434048586 Energy: 1.099641358466462 Energy: 1.099615250920684 Energy: 1.1328795434048586 Energy: 1.0655885410919124 Energy: 1.1166355695480463 Energy: 1.0969276640995826 Energy: 1.0655885410919124 Energy: 1.116635569549672 Energy: 1.0969276640993797 Energy: 1.065588541091709 Energy: 1.1166355695482495 Energy: 1.0969276640991763 Energy: 1.065588541091709 Energy: 1.064867404798783 Energy: 1.0723496882752774 Energy: 1.1456482373628856 Energy: 1.064867404798986 Energy: 1.0723496882752774 Energy: 1.1456482373600405 Energy: 1.0648674047985796 Energy: 1.0723496882746677 Energy: 1.145648237359431 Energy: 1.0648674047993925 Energy: 1.1460406147894902 Energy: 1.089813716866529 Energy: 1.0714954112418815 Energy: 1.1460406147896935 Energy: 1.0898137168671387 Energy: 1.0714954112420845 Energy: 1.1460406147888806 Energy: 1.0898137168667326 Energy: 1.0714954112418815 Energy: 1.1460406147892872 Energy: 1.0912113691417205 Energy: 1.1177874880438678 Energy: 1.064031721609493 Energy: 1.0912113691419238 Energy: 1.1177874880459 Energy: 1.0640317216088835 Energy: 1.0912113691419238 Energy: 1.1177874880454934 Energy: 1.064031721609493 Energy: 1.091211369141111 minimum gb energy = 1.063776969829116 eV minimum distance = 2.50690143021725 Angstroms sigma value = 293 ======================================== theta = 101.5369590328155 ======================================== Energy: 1.087607457798324 Energy: 1.0904240672532202 Energy: 1.0903564748384107 Energy: 1.0876074577961203 Energy: 1.0904240672554235 Energy: 1.0903564748431853 Energy: 1.087607457799793 Energy: 1.0904240672517511 Energy: 1.09035647483584 Energy: 1.0876074578034491 Energy: 1.089452201201541 Energy: 1.0879491095211686 Energy: 1.0898863136590256 Energy: 1.0894522011982355 Energy: 1.087949109521536 Energy: 1.0898863136630657 Energy: 1.0894522011997045 Energy: 1.0879491095185978 Energy: 1.089886313664902 Energy: 1.089452201196416 Energy: 1.0900184624095186 Energy: 1.0899752766593038 Energy: 1.0630189897904647 Energy: 1.0900184624124565 Energy: 1.0899752766560151 Energy: 1.0630189182345975 Energy: 1.0900184624124565 Energy: 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1.0630189403182155 Energy: 1.090018462411722 Energy: 1.0899752766604056 Energy: 1.0630189035639648 Energy: 1.090018462411722 Energy: 1.0629933173763584 Energy: 1.0900650879130471 Energy: 1.0899896040472075 Energy: 1.0629933008481638 Energy: 1.0900650879134144 Energy: 1.0899896040475747 Energy: 1.0629933199769381 Energy: 1.0900650879148837 Energy: 1.0899896040457384 Energy: 1.0629932966304831 Energy: 1.089890214038172 Energy: 1.0880360331643024 Energy: 1.0894606660771298 Energy: 1.08989021403707 Energy: 1.0880360331617314 Energy: 1.0894606660818877 Energy: 1.0898902140392737 Energy: 1.0880360331628334 Energy: 1.08946066607309 Energy: 1.0898902140333973 Energy: 1.0904240672514007 Energy: 1.0903564748406145 Energy: 1.0876074578008783 Energy: 1.0904240672495642 Energy: 1.0903564748391454 Energy: 1.087607457799793 Energy: 1.0904240672568928 Energy: 1.090356474845389 Energy: 1.087607457799426 Energy: 1.0904240672554235 Energy: 1.087949109516027 Energy: 1.0898863136568222 Energy: 1.0894522012074175 Energy: 1.087949109516027 Energy: 1.0898863136623311 Energy: 1.0894522012026429 Energy: 1.0879491095149252 Energy: 1.0898863136590256 Energy: 1.0894522012030101 Energy: 1.0879491095149252 minimum gb energy = 1.0629932949741012 eV minimum distance = 2.59147501956075 Angstroms sigma value = 15 ======================================== theta = 110.02717248395858 ======================================== Energy: 1.065006905216439 Energy: 1.0828566229580805 Energy: 1.1388591536218597 Energy: 1.0652695584104996 Energy: 1.0828566229674035 Energy: 1.1388591536245236 Energy: 1.0650069052131095 Energy: 1.0828566229705816 Energy: 1.1388591536233734 Energy: 1.0652695584104996 Energy: 1.0825536898522554 Energy: 1.0355509638388518 Energy: 1.0336485356602159 Energy: 1.0825536898522554 Energy: 1.0355509638405165 Energy: 1.0336485356702045 Energy: 1.0825536898539203 Energy: 1.0355509638421816 Energy: 1.0336485356718694 Energy: 1.0825536898539203 Energy: 1.0291185960019205 Energy: 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Energy: 1.1324268240449593 Energy: 1.059842319482613 Energy: 1.0459415493727744 Energy: 1.1324268240499535 Energy: 1.0598423194809483 Energy: 1.0480137235899019 Energy: 1.0291964289924915 Energy: 1.0236502106894194 Energy: 1.0480137235882372 Energy: 1.029196428990827 Energy: 1.023827242411768 Energy: 1.0480137235882372 Energy: 1.0291964290008158 Energy: 1.0236502106960483 Energy: 1.0480137235882372 Energy: 1.0634021558729658 Energy: 1.0942922618988251 Energy: 1.0251154633934283 Energy: 1.0634021558779605 Energy: 1.0942922618938309 Energy: 1.0251154633967579 Energy: 1.0634021558713012 Energy: 1.0942922618938309 Energy: 1.0251154633967579 Energy: 1.0634021558779605 Energy: 1.0305786442741747 Energy: 1.1618190907414678 Energy: 1.0444880867877435 Energy: 1.030578644270845 Energy: 1.1618190907364734 Energy: 1.0444880867860789 Energy: 1.030578644287463 Energy: 1.1618190907398027 Energy: 1.0444880867860789 Energy: 1.030578644287463 Energy: 1.1468946243015155 Energy: 1.057594504095403 Energy: 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1.0607185978922842 Energy: 1.0381064280265475 Energy: 1.12820636785534 Energy: 1.032584762889017 Energy: 1.0381064280182235 Energy: 1.1282063678455327 Energy: 1.032584762890682 Energy: 1.038106428023218 Energy: 1.1282063678433836 Energy: 1.0325847628956761 Energy: 1.0381064280365064 Energy: 1.0787375418662393 Energy: 1.0251997608386991 Energy: 1.034709710924838 Energy: 1.0787375418662393 Energy: 1.0251998889515446 Energy: 1.0347097109265027 Energy: 1.07873754185958 Energy: 1.0251997608386991 Energy: 1.0347097109281675 Energy: 1.0787375418545857 Energy: 1.0485559336128156 Energy: 1.040569047429978 Energy: 1.028618366687371 Energy: 1.0485559336128156 Energy: 1.0405690474366374 Energy: 1.0286183666907003 Energy: 1.0485559336028267 Energy: 1.040569047431643 Energy: 1.0286183666923654 Energy: 1.0485559336044914 Energy: 1.0836469483120912 Energy: 1.060084703892632 Energy: 1.0408407141815759 Energy: 1.0836469483170859 Energy: 1.0600847038942969 Energy: 1.0408405131169296 Energy: 1.0836469483087616 Energy: 1.0600847038876375 Energy: 1.0408407141815759 Energy: 1.083646948313756 Energy: 1.0166762237215279 Energy: 1.0461622321735646 Energy: 1.1394883808973562 Energy: 1.016676223726522 Energy: 1.0461622321752295 Energy: 1.1394883809023508 Energy: 1.0166762237215279 Energy: 1.0461622321768944 Energy: 1.13948838090901 Energy: 1.016676223718198 Energy: 1.0443448180760155 Energy: 1.1568378594053703 Energy: 1.031037604357857 Energy: 1.044197193589836 Energy: 1.1568378594020405 Energy: 1.0310376043661813 Energy: 1.0443448180909987 Energy: 1.1568378594003759 Energy: 1.0310376043628517 Energy: 1.0441971935881713 minimum gb energy = 1.0142279954979891 eV minimum distance = 2.51244780872406 Angstroms sigma value = 437 ======================================== theta = 117.03569178941231 ======================================== Energy: 1.0275237574407377 Energy: 1.0586211616618737 Energy: 1.0584191107150125 Energy: 0.9373178397115437 Energy: 1.0586211616649064 Energy: 1.0584191107113734 Energy: 1.0275237574437703 Energy: 1.0586211616642998 Energy: 1.0584191107162253 Energy: 0.9373178397115437 Energy: 0.9761433402462657 Energy: 0.9148071364264126 Energy: 0.9205646269790501 Energy: 0.9761433402438395 Energy: 0.914807136431265 Energy: 0.9205646269772306 Energy: 0.9761433402492983 Energy: 0.9148071364282321 Energy: 0.9205646269784437 Energy: 0.9761433402492983 Energy: 0.9098910510157721 Energy: 0.9063557344819955 Energy: 0.9088986823521811 Energy: 0.9098910510151653 Energy: 0.9063557344819955 Energy: 0.9088986823521811 Energy: 0.9098910510157721 Energy: 0.9063557344862412 Energy: 0.9088986823491485 Energy: 0.9098910510139522 Energy: 0.9255022878383738 Energy: 1.0306544403012863 Energy: 0.926013013821844 Energy: 0.9255022878431984 Energy: 1.0306544402970406 Energy: 0.9260130138194179 Energy: 0.9255022878438048 Energy: 1.030654440297647 Energy: 0.9260130138182049 Energy: 0.9255022878407998 Energy: 1.036030394383562 Energy: 0.9224698829398349 Energy: 1.0373284193464283 Energy: 1.0360303943872011 Energy: 0.9224698829374088 Energy: 1.0373284194391712 Energy: 1.0360303943841682 Energy: 0.9224698829392285 Energy: 1.03732841920395 Energy: 1.0360303943829552 Energy: 0.9271368512214544 Energy: 0.9811602972543678 Energy: 0.9146292011138388 Energy: 0.9271368512226675 Energy: 0.9811602972574006 Energy: 0.9146292011156585 Energy: 0.9271368512244872 Energy: 0.9811602972574006 Energy: 0.9146292011186911 Energy: 0.9271368512226675 Energy: 0.9815348554275108 Energy: 0.9434337683532003 Energy: 0.9063701676864845 Energy: 0.9815348554275108 Energy: 0.9434337683544134 Energy: 0.9064150321261022 Energy: 0.9815348554360023 Energy: 0.943433768357446 Energy: 0.9063701676864845 Energy: 0.9815348554366088 Energy: 0.9200911688588393 Energy: 1.1280039462042317 Energy: 0.9760970240052327 Energy: 0.9200911688600525 Energy: 1.1280039462084774 Energy: 0.976097024010085 Energy: 0.9200911688606591 Energy: 1.1280039462042317 Energy: 0.976097024011298 Energy: 0.9200911688558068 Energy: 1.1772317752889099 Energy: 0.9230966463468596 Energy: 0.9226938562944843 Energy: 1.1772317752883033 Energy: 0.9230966463480726 Energy: 0.9226938562981235 Energy: 1.1772317752852706 Energy: 0.9230966463480726 Energy: 0.9226938562969105 Energy: 1.1772317752858772 Energy: 0.9276161445666006 Energy: 0.9938085455991237 Energy: 1.1822196848543587 Energy: 0.9833402427542033 Energy: 0.9938085456009433 Energy: 1.182219684852539 Energy: 0.9276161445702398 Energy: 0.9938085456051889 Energy: 1.182219684853752 Energy: 0.9833402427511707 Energy: 0.907782276680493 Energy: 0.9132856431648294 Energy: 0.951462251491095 Energy: 0.9077822766780671 Energy: 0.9132856431654358 Energy: 0.9562624418955825 Energy: 0.9077822766792801 Energy: 0.9132856431642227 Energy: 1.013504895527216 Energy: 0.9077822766817061 Energy: 0.993831426761108 Energy: 0.9206705979000904 Energy: 1.027168922226688 Energy: 0.9938314267653536 Energy: 0.9206705979013035 Energy: 1.0271689222260818 Energy: 0.9938314267683862 Energy: 0.9206705979013035 Energy: 1.027168922226688 Energy: 0.9938314267592884 Energy: 0.9304086022653392 Energy: 1.176970891237249 Energy: 0.9303106098641137 Energy: 0.9309454453602072 Energy: 1.1769708912342165 Energy: 0.9299931367189045 Energy: 0.9304086022610933 Energy: 1.1769708912330032 Energy: 0.9303106098659333 Energy: 0.9309454453583877 Energy: 1.0280028404619899 Energy: 0.9140963289447362 Energy: 0.9760935988260423 Energy: 1.0280028404650228 Energy: 0.9140963289489819 Energy: 0.9760935988242228 Energy: 1.0280028404662356 Energy: 0.9140963289435232 Energy: 0.9760935988254358 Energy: 1.0280028404632031 minimum gb energy = 0.9063557344819955 eV minimum distance = 2.51597248228654 Angstroms sigma value = 33