Model name: model_name=Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000 a1: a1=[1, -1, 0] a2: a2=[1, 1, -2] a3: a3=[1, 1, 1] 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=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: 0.012698947822890732 Energy: 0.3554545071082596 Energy: 0.29665619542082594 Energy: 0.35495426878668823 Energy: 0.012698947822482714 Energy: 0.3554545071080556 Energy: 0.29665619542064464 Energy: 0.47854700126666727 Energy: 0.012953029355963402 Energy: 0.14577442518782965 Energy: 0.013004012278474683 Energy: 0.4785470012660779 Energy: 0.012953029356167411 Energy: 0.14577442518762568 Energy: 0.012698947822890732 Energy: 0.3554545071080556 Energy: 0.29665619542102994 Energy: 0.35495426878668823 Energy: 0.012698947822482714 Energy: 0.3554545071080556 Energy: 0.29665619542082594 Energy: 0.47854700126666727 Energy: 0.01295302935637142 Energy: 0.14577442518782965 Energy: 0.013004012278678692 Energy: 0.47854700126625915 Energy: 0.012953029355963402 Energy: 0.14577442518744432 Energy: 0.012698947822890732 Energy: 0.3554545071080556 Energy: 0.29665619542082594 Energy: 0.35495426878668823 Energy: 0.012698947822301373 Energy: 0.3554545071080556 Energy: 0.29665619542064464 Energy: 0.47854700126646316 Energy: 0.01295302935637142 Energy: 0.14577442518782965 Energy: 0.01300401227829334 Energy: 0.4785470012660779 Energy: 0.012953029355759394 Energy: 0.14577442518762568 minimum gb energy = 0.012698947822301373 eV minimum distance = 2.84042177050001 Angstroms sigma value = 5 ======================================== theta = 24.43269767945453 ======================================== Energy: 0.7094658250474655 Energy: 0.7382534892487309 Energy: 0.8190562143522466 Energy: 0.7698978112716109 Energy: 0.7094658250499024 Energy: 0.7382534892438569 Energy: 0.810097082925316 Energy: 0.6599336509806893 Energy: 0.6846500266739933 Energy: 0.7649911893573969 Energy: 0.6935396256868772 Energy: 0.6599336509806893 Energy: 0.6846500266764304 Energy: 0.7649911893598337 Energy: 0.6662323987101092 Energy: 0.6436437282319595 Energy: 0.8028879150816254 Energy: 0.6726552253569895 Energy: 0.6662323987101092 Energy: 0.6436437282295226 Energy: 0.8028879150816254 Energy: 0.6885611566370198 Energy: 0.6942040760959787 Energy: 0.7804739607099184 Energy: 0.6510956415061876 Energy: 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0.6672301208097994 Energy: 0.6851714167503431 Energy: 0.7820205562331439 Energy: 0.6865282145196677 Energy: 0.667230120809246 Energy: 0.6851714167508963 Energy: 0.7820205562334457 minimum gb energy = 0.6416450867001593 eV minimum distance = 2.54626820788808 Angstroms sigma value = 311 ======================================== theta = 32.20422750397202 ======================================== Energy: 0.744031307776316 Energy: 0.68210659363605 Energy: 0.8354025197706761 Energy: 0.6847860356590617 Energy: 0.744031307776316 Energy: 0.68210659363605 Energy: 0.8354025197706761 Energy: 0.7245850404020531 Energy: 0.7258836007338999 Energy: 0.722850704543608 Energy: 0.7170345102307755 Energy: 0.7245850404017335 Energy: 0.7258836007342193 Energy: 0.7228507045426498 Energy: 0.6951883307233042 Energy: 0.7096927901485555 Energy: 0.7864125855867192 Energy: 0.6873458171993375 Energy: 0.6951883307233042 Energy: 0.7096927901485555 Energy: 0.7737161546247122 Energy: 0.6998238320138495 Energy: 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0.7268520600130783 Energy: 0.7994573124562427 minimum gb energy = 0.6960573367220964 eV minimum distance = 2.49155552410879 Angstroms sigma value = 113 ======================================== theta = 52.659006983369785 ======================================== Energy: 0.7608664878257902 Energy: 0.7570291935041784 Energy: 0.7663941382597165 Energy: 0.7573438118891346 Energy: 0.760866487827044 Energy: 0.757029193503389 Energy: 0.7663941382614811 Energy: 0.7660585431541019 Energy: 0.7529086395368678 Energy: 0.7476453388595796 Energy: 0.7330867381036313 Energy: 0.7660585431554022 Energy: 0.752908639538911 Energy: 0.7476453388565147 Energy: 0.7695372877805777 Energy: 0.7278473010216542 Energy: 0.76530652167472 Energy: 0.7389247899124498 Energy: 0.7695372877826211 Energy: 0.727847301021422 Energy: 0.7653065216772277 Energy: 0.7125420261653964 Energy: 0.7535601617944094 Energy: 0.7827283995925108 Energy: 0.7715177510900675 Energy: 0.7125420261653964 Energy: 0.7535601617933878 Energy: 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0.8381922460970925 Energy: 0.7263557735154473 Energy: 0.7121213498447735 Energy: 0.7987605403702337 Energy: 0.7404744739019464 Energy: 0.7263557735154473 Energy: 0.7121213498417087 Energy: 0.7987605403712552 Energy: 0.7690978190919989 Energy: 0.7247278228156183 Energy: 0.7991566608089354 Energy: 0.730990117724261 Energy: 0.7690978190922313 Energy: 0.7247278228168721 Energy: 0.7991566608109323 Energy: 0.730415246192134 Energy: 0.7292449846487562 Energy: 0.8168773652432146 Energy: 0.7229054190580418 Energy: 0.7304152461926449 Energy: 0.7292449846502886 Energy: 0.8168773652480441 Energy: 0.7193202325429234 Energy: 0.7200692335951211 Energy: 0.7963738109569785 Energy: 0.7217631510911597 Energy: 0.7193202325449668 Energy: 0.7200692335925671 Energy: 0.7963738109541922 minimum gb energy = 0.6850869044691333 eV minimum distance = 2.49462476030326 Angstroms sigma value = 365 ======================================== theta = 59.99999999999999 ======================================== Energy: 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0.5564346241197645 Energy: 0.7215283197929239 Energy: 0.5895608332937877 Energy: 0.5564409863213801 Energy: 0.5895608332937877 Energy: 0.7215283197929239 Energy: 0.5895608332932119 Energy: 0.5564464506927811 Energy: 0.7215283197923481 Energy: 0.5895608332943636 Energy: 0.5564457526968366 Energy: 0.5895608332932119 Energy: 0.7215283197934736 Energy: 0.5895608332932119 Energy: 0.556439607980773 Energy: 0.7215283197923481 Energy: 0.5895608332943636 Energy: 0.5564368399756314 Energy: 0.5895608332937877 Energy: 0.7215283197929239 Energy: 0.5895608332943636 Energy: 0.5564294105996841 Energy: 0.7215283197934736 Energy: 0.5895608332932119 Energy: 0.5564442692577436 Energy: 0.5895608332943636 Energy: 0.7215283197923481 Energy: 0.5895608332943636 Energy: 0.5564442769187058 minimum gb energy = 0.5414263749695762 eV minimum distance = 2.63627296659754 Angstroms sigma value = 23