Model name: model_name=EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Cu__MO_396616545191_001 a1: a1=[1, 1, -1] a2: a2=[-1, 1, 0] a3: a3=[1, 1, 2] Species: species=Cu Lattice type: short_name=fcc Lattice constant (meters) and cohesive energy (J): a=3.592786550521851 cohesive_energy=3.511869165642938 mass=63.546 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: -1.33896745442359e-24 eV ======================================== theta = 0.0 ======================================== Energy: 0.015555493062468263 Energy: 0.34774031741763106 Energy: 0.34774031741763106 Energy: 0.015555493062468263 Energy: 0.34774031741763106 Energy: 0.34774031741763106 Energy: 0.015555493062468263 Energy: 0.34774031741763106 Energy: 0.34774031741763106 Energy: 0.015555493062468263 Energy: 0.3452128510150839 Energy: 0.018693036041044515 Energy: 0.3452956527471601 Energy: 0.3452128510150839 Energy: 0.018693036041044515 Energy: 0.3452956527471601 Energy: 0.3452128510150839 Energy: 0.018693036041044515 Energy: 0.3452956527471601 Energy: 0.3452128510150839 Energy: 0.7228647765071574 Energy: 0.20973205393186287 Energy: 0.20973205393186287 Energy: 0.7229639358390388 Energy: 0.20973205393186287 Energy: 0.20973205393186287 Energy: 0.7229199878994619 Energy: 0.20973205393186287 Energy: 0.20973205393186287 Energy: 0.722909559126869 Energy: 0.3452128510150839 Energy: 0.3452956527471601 Energy: 0.018693036041044515 Energy: 0.3452128510150839 Energy: 0.3452956527471601 Energy: 0.018693036041044515 Energy: 0.3452128510150839 Energy: 0.3452956527471601 Energy: 0.018693036041044515 Energy: 0.3452128510150839 Energy: 0.015555493062468263 Energy: 0.34774031741763106 Energy: 0.34774031741763106 Energy: 0.015555493062468263 Energy: 0.34774031741763106 Energy: 0.34774031741763106 Energy: 0.015555493062468263 Energy: 0.34774031741763106 Energy: 0.34774031741763106 Energy: 0.015555493062468263 Energy: 0.3452128510150839 Energy: 0.018693036041044515 Energy: 0.3452956527471601 Energy: 0.3452128510150839 Energy: 0.018693036041044515 Energy: 0.3452956527471601 Energy: 0.3452128510150839 Energy: 0.018693036041044515 Energy: 0.3452956527471601 Energy: 0.3452128510150839 Energy: 0.722864731681408 Energy: 0.20973205393186287 Energy: 0.20973205393186287 Energy: 0.7229639936353615 Energy: 0.20973205393186287 Energy: 0.20973205393186287 Energy: 0.7229592694397684 Energy: 0.20973205393186287 Energy: 0.20973205393186287 Energy: 0.7228653748573758 minimum gb energy = 0.015555493062468263 eV minimum distance = 2.3479362203854 Angstroms sigma value = 3 ======================================== theta = 23.07391806563098 ======================================== Energy: 0.7559562684115205 Energy: 0.9992774033627267 Energy: 0.9996417561909676 Energy: 0.7559562684111947 Energy: 0.9992774033627267 Energy: 0.9996417561909676 Energy: 0.7559562684104777 Energy: 0.999277403362401 Energy: 0.9996417561909676 Energy: 0.7559562684115205 Energy: 0.8556789341991521 Energy: 0.7212226512798603 Energy: 1.0306859035225642 Energy: 0.8556789341988261 Energy: 0.7212226512798603 Energy: 1.0306859035228901 Energy: 0.8556789341988261 Energy: 0.7212226512798603 Energy: 1.0306859035228901 Energy: 0.8556789341991521 Energy: 0.7455130509021715 Energy: 0.8627963852049637 Energy: 1.041484485854961 Energy: 0.7455130310865673 Energy: 0.8630921113781357 Energy: 1.0414845896212899 Energy: 0.7455130439738924 Energy: 0.8627821178714904 Energy: 1.0414845899383713 Energy: 0.7455130837258065 Energy: 1.0001519903805247 Energy: 1.0621471149528798 Energy: 0.7566111491117106 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0.874127393529044 Energy: 0.8604006481037333 Energy: 0.8883422746619375 Energy: 0.874127393529044 Energy: 0.8604006481037333 minimum gb energy = 0.803151076772095 eV minimum distance = 2.31524098886496 Angstroms sigma value = 185 ======================================== theta = 62.96430821058772 ======================================== Energy: 0.5416228870597355 Energy: 0.45263245154191284 Energy: 0.4526484707381746 Energy: 0.3547476862294451 Energy: 0.45263245154191284 Energy: 0.4526484707381746 Energy: 0.5416228870597355 Energy: 0.45263245154222487 Energy: 0.4526484707378626 Energy: 0.3547476862294451 Energy: 0.5167928023895564 Energy: 0.44524929193296714 Energy: 0.5612483909771141 Energy: 0.4912100166613997 Energy: 0.44524929193296714 Energy: 0.5334437580420412 Energy: 0.5167928023895564 Energy: 0.44524929193296714 Energy: 0.5612483909774261 Energy: 0.49121001666202363 Energy: 0.393040884001544 Energy: 0.463703365949366 Energy: 0.45185601117938134 Energy: 0.43151848027967704 Energy: 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Energy: 1.080207840247565 Energy: 1.0910968337192166 Energy: 1.0886257877252319 Energy: 1.096029396222625 Energy: 1.0910968337171258 Energy: 1.0886257877252319 Energy: 1.096029396222625 Energy: 1.0910968337192166 Energy: 1.0886257877252319 Energy: 1.096029396222625 Energy: 1.0910968337171258 Energy: 1.0844623579947759 Energy: 1.1709498344872524 Energy: 1.1119552230022975 Energy: 1.0844623579947759 Energy: 1.1709498344872524 Energy: 1.1119552230043883 Energy: 1.0844623579947759 Energy: 1.1709498344872524 Energy: 1.1119552230022975 Energy: 1.0844623579947759 Energy: 1.1379796627358878 Energy: 1.0922577472693835 Energy: 1.0829960929153581 Energy: 1.1379796627358878 Energy: 1.0922577472693835 Energy: 1.0829960929153581 Energy: 1.1379796627358878 Energy: 1.0922577472693835 Energy: 1.0829960929153581 Energy: 1.1379796627358878 minimum gb energy = 1.058913515289698 eV minimum distance = 2.27719199517698 Angstroms sigma value = 293 ======================================== theta = 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1.069151593454763 Energy: 1.1246690341841308 Energy: 1.118247042230553 Energy: 1.0691515934545068 Energy: 1.1246690341846428 Energy: 1.1182470422302973 Energy: 1.0756207544148604 Energy: 1.0530733458104289 Energy: 1.076579561332017 Energy: 1.0756207544148604 Energy: 1.05306423865573 Energy: 1.076579561331761 Energy: 1.0756207544148604 Energy: 1.053073345810941 Energy: 1.076579561332017 Energy: 1.0756207544148604 Energy: 1.113981956948606 Energy: 1.0549303270385086 Energy: 1.1653614725505659 Energy: 1.113981956948862 Energy: 1.0546230157099714 Energy: 1.1653614725513337 Energy: 1.113981956948862 Energy: 1.0549303270379966 Energy: 1.1653614725513337 Energy: 1.113981956948606 Energy: 1.187940319024031 Energy: 1.0574533757180227 Energy: 1.0847946255565561 Energy: 1.187940319023775 Energy: 1.057453375717767 Energy: 1.084794625556044 Energy: 1.1879403190242868 Energy: 1.0574533757172548 Energy: 1.0847946255563001 Energy: 1.1879403190242868 Energy: 1.0530992804324697 Energy: 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1.0710659361807664 Energy: 1.0669255524367562 Energy: 1.0514741656274842 Energy: 1.122149202922691 Energy: 1.1467233270336616 Energy: 1.0514741656274842 Energy: 1.122149202922691 Energy: 1.1467233270339179 Energy: 1.0514741656274842 Energy: 1.122149202922691 Energy: 1.1467233270339179 Energy: 1.0514741656274842 Energy: 1.1932411324791101 Energy: 1.0786973757516158 Energy: 1.0566814493642196 Energy: 1.1932411324793661 Energy: 1.0786973757513596 Energy: 1.0564987593533808 Energy: 1.1932411324793661 Energy: 1.0786973757511038 Energy: 1.0566814493642196 Energy: 1.1932411324793661 Energy: 1.1168788935257308 Energy: 1.1837325665567504 Energy: 1.0555331600398101 Energy: 1.1168788935257308 Energy: 1.1837325665570064 Energy: 1.0555331600398101 Energy: 1.1168788935262428 Energy: 1.1837325665572624 Energy: 1.055533160040066 Energy: 1.1168788935259868 minimum gb energy = 1.0514741656272282 eV minimum distance = 2.27954511913144 Angstroms sigma value = 293 ======================================== theta = 101.5369590328155 ======================================== Energy: 1.054812448943697 Energy: 1.0566057391355583 Energy: 1.0565863057498914 Energy: 1.054812448943697 Energy: 1.0566057391350954 Energy: 1.0565863057498914 Energy: 1.054812448943697 Energy: 1.0566057391350954 Energy: 1.0565863057503544 Energy: 1.054812448943697 Energy: 1.053383568442607 Energy: 1.0550202035984015 Energy: 1.055359964964451 Energy: 1.053383568442607 Energy: 1.0550202035984015 Energy: 1.0553599649649137 Energy: 1.053383568442607 Energy: 1.0550202035984015 Energy: 1.0553599649649137 Energy: 1.053383568442607 Energy: 1.0545352969073545 Energy: 1.0546822785226289 Energy: 1.141863664835945 Energy: 1.0545352969073545 Energy: 1.0546822785226289 Energy: 1.1418636647915181 Energy: 1.054535296907817 Energy: 1.0546822785226289 Energy: 1.1418636648058642 Energy: 1.054535296907817 Energy: 1.1418653745004221 Energy: 1.054645897855913 Energy: 1.054542238277888 Energy: 1.141865374498571 Energy: 1.0546458978563757 Energy: 1.054542238277888 Energy: 1.1418653745355933 Energy: 1.054645897855913 Energy: 1.054542238277888 Energy: 1.1418653744994967 Energy: 1.0554060499511 Energy: 1.054968409401083 Energy: 1.0534987852460087 Energy: 1.0554060499511 Energy: 1.054968409401083 Energy: 1.053498785245546 Energy: 1.0554060499506372 Energy: 1.054968409401083 Energy: 1.053498785245546 Energy: 1.0554060499511 Energy: 1.0566057391355583 Energy: 1.0565863057503544 Energy: 1.0548124489432342 Energy: 1.0566057391355583 Energy: 1.0565863057498914 Energy: 1.054812448943697 Energy: 1.0566057391355583 Energy: 1.0565863057503544 Energy: 1.054812448943697 Energy: 1.0566057391355583 Energy: 1.0550202035984015 Energy: 1.055359964964451 Energy: 1.053383568442607 Energy: 1.0550202035988645 Energy: 1.0553599649649137 Energy: 1.053383568442607 Energy: 1.0550202035984015 Energy: 1.0553599649649137 Energy: 1.053383568442607 Energy: 1.0550202035984015 Energy: 1.0546822785226289 Energy: 1.1418636648253009 Energy: 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1.055359964964451 Energy: 1.053383568442607 Energy: 1.0550202035984015 Energy: 1.0553599649649137 Energy: 1.053383568442607 Energy: 1.0550202035984015 Energy: 1.0553599649649137 Energy: 1.053383568442607 Energy: 1.0550202035984015 Energy: 1.055359964964451 Energy: 1.1418636648687606 Energy: 1.054535296907817 Energy: 1.0546822785226289 Energy: 1.1418636648003109 Energy: 1.054535296907817 Energy: 1.0546822785226289 Energy: 1.1418636648659837 Energy: 1.054535296907817 Energy: 1.0546822785226289 Energy: 1.1418636648428446 Energy: 1.054542238277888 Energy: 1.141865374591085 Energy: 1.054645897855913 Energy: 1.054542238277888 Energy: 1.141865374510603 Energy: 1.054645897855913 Energy: 1.054542238277888 Energy: 1.1418653744994967 Energy: 1.054645897855913 Energy: 1.054542238277888 Energy: 1.053498785245546 Energy: 1.0554060499511 Energy: 1.054968409401083 Energy: 1.053498785245546 Energy: 1.0554060499511 Energy: 1.054968409401083 Energy: 1.053498785245546 Energy: 1.0554060499511 Energy: 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1.054542238277888 Energy: 1.1418653745318912 Energy: 1.0546458978563757 Energy: 1.054542238277888 Energy: 1.1418653745036615 Energy: 1.0554060499511 Energy: 1.05496840940062 Energy: 1.053498785245546 Energy: 1.0554060499506372 Energy: 1.054968409401083 Energy: 1.053498785245546 Energy: 1.0554060499511 Energy: 1.054968409401083 Energy: 1.053498785245546 Energy: 1.0554060499506372 Energy: 1.0566057391355583 Energy: 1.0565863057498914 Energy: 1.054812448943697 Energy: 1.0566057391350954 Energy: 1.0565863057498914 Energy: 1.054812448943697 Energy: 1.0566057391350954 Energy: 1.0565863057503544 Energy: 1.054812448943697 Energy: 1.0566057391350954 Energy: 1.0550202035984015 Energy: 1.0553599649649137 Energy: 1.053383568442607 Energy: 1.0550202035984015 Energy: 1.055359964964451 Energy: 1.053383568442607 Energy: 1.0550202035984015 Energy: 1.0553599649649137 Energy: 1.053383568442607 Energy: 1.0550202035984015 minimum gb energy = 1.0533835684421442 eV minimum distance = 2.33073883658396 Angstroms sigma value = 15 ======================================== theta = 110.02717248395858 ======================================== Energy: 1.092122800193753 Energy: 1.1012572331030015 Energy: 1.1008265784122417 Energy: 1.0424085585060259 Energy: 1.1012572331009036 Energy: 1.1008265784122417 Energy: 1.092122800193753 Energy: 1.1012572331009036 Energy: 1.1008265784122417 Energy: 1.0424085585060259 Energy: 1.047997051569949 Energy: 1.0454421262135682 Energy: 1.0366268216021335 Energy: 1.047997051569949 Energy: 1.0454421262135682 Energy: 1.0366268216021335 Energy: 1.047997051569949 Energy: 1.0454421262135682 Energy: 1.0366268216021335 Energy: 1.047997051569949 Energy: 1.0749578614026227 Energy: 1.080671913142319 Energy: 1.2148848313449518 Energy: 1.0749578614026227 Energy: 1.0806719131402214 Energy: 1.2148848313428542 Energy: 1.0749578614047204 Energy: 1.080671913142319 Energy: 1.2148848313428542 Energy: 1.0749578614047204 Energy: 1.02965185000693 Energy: 1.0807597305275662 Energy: 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1.0443506725270064 Energy: 1.0997240263550367 Energy: 1.0928849586603164 Energy: 1.0443506725270064 Energy: 1.0997240263550367 Energy: 1.0928849586603164 Energy: 1.0443506725291043 Energy: 1.1581947385392224 Energy: 1.0629518996813354 Energy: 1.0617941735882597 Energy: 1.1581947385392224 Energy: 1.0628897000232822 Energy: 1.061779812123819 Energy: 1.1581947385392224 Energy: 1.0629518996813354 Energy: 1.0617941735882597 Energy: 1.1581947385392224 Energy: 1.1321182971857793 Energy: 1.0139079124827763 Energy: 1.1188631441080006 Energy: 1.1321182971857793 Energy: 1.0139079124827763 Energy: 1.1188631441080006 Energy: 1.1321182971857793 Energy: 1.0139079124827763 Energy: 1.1188631441100985 Energy: 1.1321182971857793 Energy: 1.081495471779891 Energy: 1.197085806999247 Energy: 1.0815082111792127 Energy: 1.081495471779891 Energy: 1.197085806999247 Energy: 1.0815082111792127 Energy: 1.081495471779891 Energy: 1.197085806999247 Energy: 1.0815082111792127 Energy: 1.081495471779891 Energy: 1.0484791642183133 Energy: 1.0234254298561705 Energy: 1.091481877832396 Energy: 1.0484791642183133 Energy: 1.0234224094949471 Energy: 1.091481877832396 Energy: 1.0484791642183133 Energy: 1.0234254298540728 Energy: 1.091481877832396 Energy: 1.0484791642183133 Energy: 1.0467531757169872 Energy: 1.03913672976463 Energy: 1.1575524245221782 Energy: 1.046753175719085 Energy: 1.03913672976463 Energy: 1.1575524245221782 Energy: 1.0467531757169872 Energy: 1.03913672976463 Energy: 1.1575524245221782 Energy: 1.0467531757169872 Energy: 1.052058891055528 Energy: 1.0807753187861595 Energy: 1.0380008193745274 Energy: 1.052058891055528 Energy: 1.0807753187861595 Energy: 1.0379543998960923 Energy: 1.052058891055528 Energy: 1.0807753187861595 Energy: 1.0380008193745274 Energy: 1.052058891055528 Energy: 1.0140136360748844 Energy: 1.0641362626404531 Energy: 1.1602452724889047 Energy: 1.0140136360748844 Energy: 1.0641362626404531 Energy: 1.1602452724889047 Energy: 1.0140136360748844 Energy: 1.0641362626404531 Energy: 1.160245272486807 Energy: 1.0140136360748844 Energy: 1.074771318567603 Energy: 1.1575931442789598 Energy: 1.1676439866496202 Energy: 1.0414484406204694 Energy: 1.1575931442768619 Energy: 1.1676439866496202 Energy: 1.074771318567603 Energy: 1.1575931442768619 Energy: 1.167643986651718 Energy: 1.0414484406204694 minimum gb energy = 1.012587919004803 eV minimum distance = 2.2775178492226 Angstroms sigma value = 437 ======================================== theta = 117.03569178941231 ======================================== Energy: 0.9851287726776314 Energy: 0.9869354326745821 Energy: 0.9867114745613665 Energy: 0.9851287726776314 Energy: 0.9869354326738177 Energy: 0.9867114745621308 Energy: 0.9851287726776314 Energy: 0.9869354326745821 Energy: 0.9867114745621308 Energy: 0.9851287726776314 Energy: 1.0136966695487195 Energy: 0.9637297767142327 Energy: 1.0631795026760176 Energy: 1.0136966695418415 Energy: 0.9637297767149968 Energy: 1.0631795026760176 Energy: 1.0136966695395486 Energy: 0.9637297767149968 Energy: 1.0631795026760176 Energy: 1.0136966695410772 Energy: 1.0799754206158967 Energy: 0.95619359566944 Energy: 1.17621854126239 Energy: 1.0799754206158967 Energy: 0.95619359566944 Energy: 1.1762187853898403 Energy: 1.0799754206158967 Energy: 0.95619359566944 Energy: 1.1762186391538678 Energy: 1.0799754206158967 Energy: 1.0673184984195891 Energy: 1.078059562660285 Energy: 1.007913303567749 Energy: 1.0673184984195891 Energy: 1.0780595626595206 Energy: 1.007913303567749 Energy: 1.0673184984195891 Energy: 1.0780595626595206 Energy: 1.007913303567749 Energy: 1.067318498418825 Energy: 1.0110164540590998 Energy: 0.9712653648077383 Energy: 1.242915292790939 Energy: 1.0110164540590998 Energy: 0.9712653648069741 Energy: 1.242915292790939 Energy: 1.0110164540590998 Energy: 0.9712653648069741 Energy: 1.242915292790939 Energy: 1.0110164540583357 Energy: 1.0063477784168764 Energy: 1.112326286512472 Energy: 0.9633963662144248 Energy: 1.0063477784168764 Energy: 1.112326286513236 Energy: 0.9633963662144248 Energy: 1.0063477784168764 Energy: 1.112326286512472 Energy: 0.9633963662144248 Energy: 1.0063477784168764 Energy: 1.013099881986699 Energy: 0.9860607406358135 Energy: 0.9563734523748566 Energy: 1.013099881986699 Energy: 0.9860607406358135 Energy: 0.9563734523748566 Energy: 1.013099881986699 Energy: 0.9860607406358135 Energy: 0.9563734523748566 Energy: 1.013099881986699 Energy: 0.9956151667914624 Energy: 1.1357938455231367 Energy: 0.9705191312653642 Energy: 0.9956151667922266 Energy: 1.1357938455223724 Energy: 0.9705191312653642 Energy: 0.9956151667922266 Energy: 1.1357938455231367 Energy: 0.9705191312653642 Energy: 0.9956151667922266 Energy: 1.1740357720934642 Energy: 1.0615130460686042 Energy: 0.9716912706892002 Energy: 1.1740357720934642 Energy: 1.0615130460686042 Energy: 0.9716912706892002 Energy: 1.1740357720927 Energy: 1.0615130460686042 Energy: 0.9716912706892002 Energy: 1.1740357720934642 Energy: 1.0678933410279206 Energy: 1.008216297580275 Energy: 1.1059101265103273 Energy: 1.0678933410279206 Energy: 1.008216297580275 Energy: 1.1059101265095628 Energy: 1.0678933410279206 Energy: 1.008216297580275 Energy: 1.1059101265087987 Energy: 1.0678933410279206 Energy: 1.0512762342270712 Energy: 1.050750984972944 Energy: 0.995328502165687 Energy: 1.0512762342270712 Energy: 1.050750984972944 Energy: 0.995328502165687 Energy: 1.051276234226307 Energy: 1.050750984972944 Energy: 0.995328502165687 Energy: 1.0512762342270712 Energy: 1.0079569088966716 Energy: 0.9659948526969181 Energy: 0.9669210926170584 Energy: 1.0079569088959073 Energy: 0.9659948526969181 Energy: 0.9669210926162942 Energy: 1.0079569088959073 Energy: 0.9659948526969181 Energy: 0.9669210926170584 Energy: 1.0079569088959073 Energy: 0.9713463645985871 Energy: 1.0213656563185345 Energy: 0.9714438339821371 Energy: 0.9713463645985871 Energy: 1.0213656563170062 Energy: 0.9714438339821371 Energy: 0.971346364597823 Energy: 1.0213656563170062 Energy: 0.9714438339821371 Energy: 0.971346364597823 Energy: 0.9805913368136385 Energy: 0.976860340193423 Energy: 0.9705329568964839 Energy: 0.9805913368136385 Energy: 0.976860340193423 Energy: 0.9705329568964839 Energy: 0.9805913368136385 Energy: 0.976860340193423 Energy: 0.9705329568964839 Energy: 0.9805913368136385 minimum gb energy = 0.95619359566944 eV minimum distance = 2.2929864971261 Angstroms sigma value = 33