# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Purja-Pun-G-P-Yamakov-V-Mishin-Y--Al-Co # implementation = 2015--Purja-Pun-G-P--Al-Co--LAMMPS--ipr1 # composition = AlCo # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan 3.733869532e+04 3.733869532e+04 nan nan 0.86 nan nan nan nan 3.330332633e+04 3.330332633e+04 nan nan 0.88 nan nan nan nan 2.963810649e+04 2.963810649e+04 nan nan 0.90 nan nan nan nan 2.629716448e+04 2.629716448e+04 nan nan 0.92 nan nan nan nan 2.324462863e+04 2.324462863e+04 nan nan 0.94 nan nan nan nan 2.044331750e+04 2.044331750e+04 nan nan 0.96 3.835300983e+04 3.835300983e+04 nan nan 1.786575680e+04 1.786575680e+04 nan nan 0.98 3.464406698e+04 3.464406698e+04 nan nan 1.549340952e+04 1.549340952e+04 nan nan 1.00 3.121944351e+04 3.121944351e+04 nan nan 1.331671000e+04 1.331671000e+04 nan nan 1.02 2.805614595e+04 2.805614595e+04 nan nan 1.132529538e+04 1.132529538e+04 nan nan 1.04 2.512959739e+04 2.512959739e+04 nan nan 9.501645814e+03 9.501645814e+03 nan nan 1.06 2.241674731e+04 2.241674731e+04 nan nan 7.825707722e+03 7.825707722e+03 nan nan 1.08 1.990047531e+04 1.990047531e+04 3.239661718e+04 3.239661718e+04 6.274646395e+03 6.274646395e+03 3.537446790e+04 3.537446790e+04 1.10 1.758081265e+04 1.758081265e+04 2.935256742e+04 2.935256742e+04 4.833399157e+03 4.833399157e+03 3.223236823e+04 3.223236823e+04 1.12 1.545741680e+04 1.545741680e+04 2.653031128e+04 2.653031128e+04 3.490742183e+03 3.490742183e+03 2.930497285e+04 2.930497285e+04 1.14 1.352179422e+04 1.352179422e+04 2.392320658e+04 2.392320658e+04 2.595920564e+03 2.595920564e+03 2.657206192e+04 2.657206192e+04 1.16 1.175463988e+04 1.175463988e+04 2.152203447e+04 2.152203447e+04 2.185261146e+03 2.185261146e+03 2.401669668e+04 2.401669668e+04 1.18 1.014061225e+04 1.014061225e+04 1.931312172e+04 1.931312172e+04 1.994513442e+03 1.994513442e+03 2.162467174e+04 2.162467174e+04 1.20 8.658801594e+03 8.658801594e+03 1.727953353e+04 1.727953353e+04 1.852285140e+03 1.852285140e+03 1.938903702e+04 1.938903702e+04 1.22 7.286393864e+03 7.286393864e+03 1.539731600e+04 1.539731600e+04 1.715278488e+03 1.715278488e+03 1.729859183e+04 1.729859183e+04 1.24 5.999762985e+03 5.999762985e+03 1.364081145e+04 1.364081145e+04 1.584196578e+03 1.584196578e+03 1.534312381e+04 1.534312381e+04 1.26 4.786577188e+03 4.786577188e+03 1.199059346e+04 1.199059346e+04 1.459609077e+03 1.459609077e+03 1.351320308e+04 1.351320308e+04 1.28 3.636715815e+03 3.636715815e+03 1.043754454e+04 1.043754454e+04 1.341706019e+03 1.341706019e+03 1.180460488e+04 1.180460488e+04 1.30 2.556565132e+03 2.556565132e+03 8.972888124e+03 8.972888124e+03 1.230577884e+03 1.230577884e+03 1.021438912e+04 1.021438912e+04 1.32 1.819009219e+03 1.819009219e+03 7.594604681e+03 7.594604681e+03 1.126196052e+03 1.126196052e+03 8.739804453e+03 8.739804453e+03 1.34 1.436306481e+03 1.436306481e+03 6.304968360e+03 6.304968360e+03 1.028459090e+03 1.028459090e+03 7.375684232e+03 7.375684232e+03 1.36 1.252555833e+03 1.252555833e+03 5.104687866e+03 5.104687866e+03 9.372407344e+02 9.372407344e+02 6.111551709e+03 6.111551709e+03 1.38 1.147620101e+03 1.147620101e+03 3.983884386e+03 3.983884386e+03 8.524224582e+02 8.524224582e+02 4.935402007e+03 4.935402007e+03 1.40 1.053634833e+03 1.053634833e+03 2.931660589e+03 2.931660589e+03 7.738158937e+02 7.738158937e+02 3.837264727e+03 3.837264727e+03 1.42 9.645867905e+02 9.645867905e+02 1.965062082e+03 1.965062082e+03 7.011495831e+02 7.011495831e+02 2.808393364e+03 2.808393364e+03 1.44 8.804534426e+02 8.804534426e+02 1.346302320e+03 1.346302320e+03 6.341132722e+02 6.341132722e+02 1.865782378e+03 1.865782378e+03 1.46 8.012366213e+02 8.012366213e+02 1.023165125e+03 1.023165125e+03 5.723925728e+02 5.723925728e+02 1.259341273e+03 1.259341273e+03 1.48 7.269996925e+02 7.269996925e+02 8.686794455e+02 8.686794455e+02 5.156597994e+02 5.156597994e+02 9.398131556e+02 9.398131556e+02 1.50 6.577894698e+02 6.577894698e+02 7.856589508e+02 7.856589508e+02 4.636212961e+02 4.636212961e+02 7.877256686e+02 7.877256686e+02 1.52 5.935265924e+02 5.935265924e+02 7.145221341e+02 7.145221341e+02 4.159553875e+02 4.159553875e+02 7.090012682e+02 7.090012682e+02 1.54 5.340678681e+02 5.340678681e+02 6.476900351e+02 6.476900351e+02 3.723569153e+02 3.723569153e+02 6.431793194e+02 6.431793194e+02 1.56 4.792201200e+02 4.792201200e+02 5.851143573e+02 5.851143573e+02 3.325417612e+02 3.325417612e+02 5.816011999e+02 5.816011999e+02 1.58 4.287791560e+02 4.287791560e+02 5.267165764e+02 5.267165764e+02 2.962456139e+02 2.962456139e+02 5.241107447e+02 5.241107447e+02 1.60 3.825371461e+02 3.825371461e+02 4.724543671e+02 4.724543671e+02 2.632198734e+02 2.632198734e+02 4.705515752e+02 4.705515752e+02 1.62 3.402694336e+02 3.402694336e+02 4.223047569e+02 4.223047569e+02 2.332288497e+02 2.332288497e+02 4.208420278e+02 4.208420278e+02 1.64 3.017226895e+02 3.017226895e+02 3.761783949e+02 3.761783949e+02 2.060441851e+02 2.060441851e+02 3.749355531e+02 3.749355531e+02 1.66 2.666422732e+02 2.666422732e+02 3.339289903e+02 3.339289903e+02 1.814454374e+02 1.814454374e+02 3.327556579e+02 3.327556579e+02 1.68 2.347870591e+02 2.347870591e+02 2.953531314e+02 2.953531314e+02 1.592222381e+02 1.592222381e+02 2.941744636e+02 2.941744636e+02 1.70 2.059275477e+02 2.059275477e+02 2.602339236e+02 2.602339236e+02 1.391774636e+02 1.391774636e+02 2.590179450e+02 2.590179450e+02 1.72 1.798343770e+02 1.798343770e+02 2.283239042e+02 2.283239042e+02 1.211290415e+02 1.211290415e+02 2.270824699e+02 2.270824699e+02 1.74 1.562954824e+02 1.562954824e+02 1.993858818e+02 1.993858818e+02 1.049107365e+02 1.049107365e+02 1.981617119e+02 1.981617119e+02 1.76 1.351078731e+02 1.351078731e+02 1.732062126e+02 1.732062126e+02 9.037083485e+01 9.037083485e+01 1.720507509e+02 1.720507509e+02 1.78 1.160902961e+02 1.160902961e+02 1.496113512e+02 1.496113512e+02 7.737114434e+01 7.737114434e+01 1.485544917e+02 1.485544917e+02 1.80 9.908123414e+01 9.908123414e+01 1.284330161e+02 1.284330161e+02 6.578645423e+01 6.578645423e+01 1.274782443e+02 1.274782443e+02 1.82 8.393839694e+01 8.393839694e+01 1.095103522e+02 1.095103522e+02 5.550436948e+01 5.550436948e+01 1.086647083e+02 1.086647083e+02 1.84 7.052745775e+01 7.052745775e+01 9.266461267e+01 9.266461267e+01 4.642118353e+01 4.642118353e+01 9.195153934e+01 9.195153934e+01 1.86 5.871723147e+01 5.871723147e+01 7.774563426e+01 7.774563426e+01 3.843774931e+01 3.843774931e+01 7.717609618e+01 7.717609618e+01 1.88 4.837727688e+01 4.837727688e+01 6.460006571e+01 6.460006571e+01 3.146012351e+01 3.146012351e+01 6.417343125e+01 6.417343125e+01 1.90 3.937943183e+01 3.937943183e+01 5.308158322e+01 5.308158322e+01 2.539930491e+01 2.539930491e+01 5.279287888e+01 5.279287888e+01 1.92 3.160047692e+01 3.160047692e+01 4.305349494e+01 4.305349494e+01 2.017023055e+01 2.017023055e+01 4.289295453e+01 4.289295453e+01 1.94 2.492056063e+01 2.492056063e+01 3.438630313e+01 3.438630313e+01 1.569132442e+01 1.569132442e+01 3.433998829e+01 3.433998829e+01 1.96 1.922772211e+01 1.922772211e+01 2.695543149e+01 2.695543149e+01 1.188522034e+01 1.188522034e+01 2.701346523e+01 2.701346523e+01 1.98 1.441738041e+01 1.441738041e+01 2.064361116e+01 2.064361116e+01 8.678588788e+00 8.678588788e+00 2.079539500e+01 2.079539500e+01 2.00 1.039201180e+01 1.039201180e+01 1.533801065e+01 1.533801065e+01 6.004937669e+00 6.004937669e+00 1.557410282e+01 1.557410282e+01 2.02 7.060304166e+00 7.060304166e+00 1.093045370e+01 1.093045370e+01 3.803119920e+00 3.803119920e+00 1.124138149e+01 1.124138149e+01 2.04 4.336799008e+00 4.336799008e+00 7.317098226e+00 7.317098226e+00 2.016078157e+00 2.016078157e+00 7.692392136e+00 7.692392136e+00 2.06 2.141415236e+00 2.141415236e+00 4.398908700e+00 4.398908700e+00 5.907133168e-01 5.907133168e-01 4.825472519e+00 4.825472519e+00 2.08 3.998708856e-01 3.998708856e-01 2.082033198e+00 2.082033198e+00 -5.233575352e-01 -5.233575352e-01 2.544416177e+00 2.544416177e+00 2.10 -9.566997126e-01 -9.566997126e-01 2.776445903e-01 2.776445903e-01 -1.373516081e+00 -1.373516081e+00 7.586365655e-01 7.586365655e-01 2.12 -1.990660448e+00 -1.990660448e+00 -1.096223233e+00 -1.096223233e+00 -2.003616561e+00 -2.003616561e+00 -6.147433978e-01 -6.147433978e-01 2.14 -2.760088344e+00 -2.760088344e+00 -2.117714281e+00 -2.117714281e+00 -2.454434416e+00 -2.454434416e+00 -1.651125903e+00 -1.651125903e+00 2.16 -3.316072050e+00 -3.316072050e+00 -2.856967957e+00 -2.856967957e+00 -2.762889057e+00 -2.762889057e+00 -2.417252314e+00 -2.417252314e+00 2.18 -3.703516401e+00 -3.703516401e+00 -3.376772460e+00 -3.376772460e+00 -2.961837165e+00 -2.961837165e+00 -2.971593331e+00 -2.971593331e+00 2.20 -3.961229268e+00 -3.961229268e+00 -3.731902238e+00 -3.731902238e+00 -3.079774320e+00 -3.079774320e+00 -3.364461328e+00 -3.364461328e+00 2.22 -4.122051884e+00 -4.122051884e+00 -3.968794426e+00 -3.968794426e+00 -3.140766787e+00 -3.140766787e+00 -3.638344803e+00 -3.638344803e+00 2.24 -4.213887072e+00 -4.213887072e+00 -4.125487073e+00 -4.125487073e+00 -3.164492078e+00 -3.164492078e+00 -3.828427439e+00 -3.828427439e+00 2.26 -4.259803465e+00 -4.259803465e+00 -4.231549298e+00 -4.231549298e+00 -3.166493770e+00 -3.166493770e+00 -3.962460788e+00 -3.962460788e+00 2.28 -4.277568443e+00 -4.277568443e+00 -4.308150854e+00 -4.308150854e+00 -3.157870800e+00 -3.157870800e+00 -4.060554344e+00 -4.060554344e+00 2.30 -4.279124520e+00 -4.279124520e+00 -4.367946978e+00 -4.367946978e+00 -3.145259075e+00 -3.145259075e+00 -4.135159030e+00 -4.135159030e+00 2.32 -4.269005675e+00 -4.269005675e+00 -4.415853592e+00 -4.415853592e+00 -3.131151555e+00 -3.131151555e+00 -4.191467218e+00 -4.191467218e+00 2.34 -4.246649592e+00 -4.246649592e+00 -4.453047274e+00 -4.453047274e+00 -3.115863513e+00 -3.115863513e+00 -4.230844726e+00 -4.230844726e+00 2.36 -4.211161860e+00 -4.211161860e+00 -4.480641800e+00 -4.480641800e+00 -3.099363283e+00 -3.099363283e+00 -4.255153153e+00 -4.255153153e+00 2.38 -4.161890794e+00 -4.161890794e+00 -4.499618995e+00 -4.499618995e+00 -3.081500857e+00 -3.081500857e+00 -4.266639151e+00 -4.266639151e+00 2.40 -4.099655307e+00 -4.099655307e+00 -4.510788801e+00 -4.510788801e+00 -3.062058894e+00 -3.062058894e+00 -4.267631665e+00 -4.267631665e+00 2.42 -4.026657997e+00 -4.026657997e+00 -4.514829119e+00 -4.514829119e+00 -3.040785306e+00 -3.040785306e+00 -4.260480370e+00 -4.260480370e+00 2.44 -3.945478183e+00 -3.945478183e+00 -4.512465907e+00 -4.512465907e+00 -3.017414304e+00 -3.017414304e+00 -4.247311017e+00 -4.247311017e+00 2.46 -3.858985460e+00 -3.858985460e+00 -4.503757437e+00 -4.503757437e+00 -2.991686336e+00 -2.991686336e+00 -4.230193004e+00 -4.230193004e+00 2.48 -3.770118254e+00 -3.770118254e+00 -4.489272902e+00 -4.489272902e+00 -2.963447573e+00 -2.963447573e+00 -4.210282954e+00 -4.210282954e+00 2.50 -3.681585966e+00 -3.681585966e+00 -4.469031177e+00 -4.469031177e+00 -2.932653334e+00 -2.932653334e+00 -4.188198855e+00 -4.188198855e+00 2.52 -3.595641866e+00 -3.595641866e+00 -4.443150925e+00 -4.443150925e+00 -2.899275385e+00 -2.899275385e+00 -4.164356288e+00 -4.164356288e+00 2.54 -3.513941625e+00 -3.513941625e+00 -4.411525979e+00 -4.411525979e+00 -2.863357178e+00 -2.863357178e+00 -4.139019117e+00 -4.139019117e+00 2.56 -3.437543691e+00 -3.437543691e+00 -4.374263860e+00 -4.374263860e+00 -2.824832452e+00 -2.824832452e+00 -4.112135267e+00 -4.112135267e+00 2.58 -3.366996633e+00 -3.366996633e+00 -4.331268450e+00 -4.331268450e+00 -2.783689117e+00 -2.783689117e+00 -4.083925726e+00 -4.083925726e+00 2.60 -3.302398788e+00 -3.302398788e+00 -4.282453044e+00 -4.282453044e+00 -2.739944488e+00 -2.739944488e+00 -4.054561085e+00 -4.054561085e+00 2.62 -3.243601677e+00 -3.243601677e+00 -4.227910566e+00 -4.227910566e+00 -2.693651468e+00 -2.693651468e+00 -4.024324790e+00 -4.024324790e+00 2.64 -3.190122635e+00 -3.190122635e+00 -4.167920949e+00 -4.167920949e+00 -2.644894567e+00 -2.644894567e+00 -3.993505621e+00 -3.993505621e+00 2.66 -3.141228366e+00 -3.141228366e+00 -4.102742733e+00 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-3.531565036e+00 -2.171836201e+00 -2.171836201e+00 -3.714599790e+00 -3.714599790e+00 2.82 -2.833220429e+00 -2.833220429e+00 -3.440519185e+00 -3.440519185e+00 -2.104496718e+00 -2.104496718e+00 -3.671941986e+00 -3.671941986e+00 2.84 -2.797492671e+00 -2.797492671e+00 -3.349514592e+00 -3.349514592e+00 -2.036481967e+00 -2.036481967e+00 -3.626811723e+00 -3.626811723e+00 2.86 -2.761377819e+00 -2.761377819e+00 -3.259466820e+00 -3.259466820e+00 -1.968297722e+00 -1.968297722e+00 -3.579032228e+00 -3.579032228e+00 2.88 -2.724803658e+00 -2.724803658e+00 -3.171264540e+00 -3.171264540e+00 -1.900458118e+00 -1.900458118e+00 -3.528492496e+00 -3.528492496e+00 2.90 -2.687687916e+00 -2.687687916e+00 -3.085717392e+00 -3.085717392e+00 -1.833488290e+00 -1.833488290e+00 -3.475163330e+00 -3.475163330e+00 2.92 -2.649940968e+00 -2.649940968e+00 -3.003536838e+00 -3.003536838e+00 -1.767877033e+00 -1.767877033e+00 -3.419106143e+00 -3.419106143e+00 2.94 -2.611477370e+00 -2.611477370e+00 -2.925298250e+00 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