# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Jang-H-S-Seol-D-Lee-B-J--Mg-Zn-Ca # implementation = 2019--Jang-H-S--Mg-Zn-Ca--LAMMPS--ipr1 # composition = CaMg3 # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 1.541974846e+02 nan nan 1.06 1.466292114e+02 nan nan 1.08 1.394002148e+02 nan nan 1.10 1.324962715e+02 nan nan 1.12 1.259037175e+02 1.524805681e+02 nan 1.14 1.196094282e+02 1.456134077e+02 nan 1.16 1.136007988e+02 1.390274825e+02 1.495519315e+02 1.18 1.078657245e+02 1.327121106e+02 1.431152795e+02 1.20 1.023925828e+02 1.266569845e+02 1.369292228e+02 1.22 9.717021533e+01 1.208521593e+02 1.309847616e+02 1.24 9.218791054e+01 1.152880413e+02 1.252731928e+02 1.26 8.743538712e+01 1.099553772e+02 1.197861006e+02 1.28 8.290277787e+01 1.048452430e+02 1.145153487e+02 1.30 7.858061411e+01 9.994903335e+01 1.094530721e+02 1.32 7.445981062e+01 9.525845175e+01 1.045916686e+02 1.34 7.053165115e+01 9.076550013e+01 9.992379161e+01 1.36 6.678777435e+01 8.646246932e+01 9.544234179e+01 1.38 6.322016025e+01 8.234192949e+01 9.114046010e+01 1.40 5.982111719e+01 7.839672101e+01 8.701152029e+01 1.42 5.658326921e+01 7.461994548e+01 8.304912184e+01 1.44 5.349954391e+01 7.100495701e+01 7.924708303e+01 1.46 5.056316063e+01 6.754535379e+01 7.559943416e+01 1.48 4.776761925e+01 6.423496988e+01 7.210041100e+01 1.50 4.510668919e+01 6.106786721e+01 6.874444836e+01 1.52 4.257439893e+01 5.803832789e+01 6.552617385e+01 1.54 4.016502586e+01 5.514084667e+01 6.244040185e+01 1.56 3.787308651e+01 5.237012366e+01 5.948212751e+01 1.58 3.569332714e+01 4.972105725e+01 5.664652109e+01 1.60 3.362071467e+01 4.718873729e+01 5.392892232e+01 1.62 3.165042794e+01 4.476843842e+01 5.132483496e+01 1.64 2.977784927e+01 4.245561365e+01 4.882992153e+01 1.66 2.799855642e+01 4.024588812e+01 4.643999816e+01 1.68 2.630831471e+01 3.813505302e+01 4.415102960e+01 1.70 2.470306959e+01 3.611905981e+01 4.195912437e+01 1.72 2.317893934e+01 3.419401449e+01 3.986053004e+01 1.74 2.173220817e+01 3.235617213e+01 3.785162868e+01 1.76 2.035931947e+01 3.060193158e+01 3.592893240e+01 1.78 1.905686941e+01 2.892783030e+01 3.408907902e+01 1.80 1.782160076e+01 2.733053939e+01 3.232882792e+01 1.82 1.665039686e+01 2.580685883e+01 3.064505597e+01 1.84 1.554027596e+01 2.435371274e+01 2.903475360e+01 1.86 1.448838566e+01 2.296814496e+01 2.749502094e+01 1.88 1.349199765e+01 2.164731466e+01 2.602306418e+01 1.90 1.254850257e+01 2.038849214e+01 2.461619191e+01 1.92 1.165540515e+01 1.918905477e+01 2.327181172e+01 1.94 1.081031948e+01 1.804648305e+01 2.198742674e+01 1.96 1.001096451e+01 1.695835684e+01 2.076063242e+01 1.98 9.255159660e+00 1.592235168e+01 1.958911338e+01 2.00 8.540820686e+00 1.493623524e+01 1.847064028e+01 2.02 7.865955641e+00 1.399786391e+01 1.740306689e+01 2.04 7.228661032e+00 1.310517950e+01 1.638432722e+01 2.06 6.627118113e+00 1.225620603e+01 1.541243270e+01 2.08 6.059589327e+00 1.144904668e+01 1.448546949e+01 2.10 5.524414892e+00 1.068188083e+01 1.360159588e+01 2.12 5.020009528e+00 9.952961133e+00 1.275903976e+01 2.14 4.544859299e+00 9.260610807e+00 1.195609617e+01 2.16 4.097518598e+00 8.603220939e+00 1.119112490e+01 2.18 3.676607243e+00 7.979247916e+00 1.046254826e+01 2.20 3.280807695e+00 7.387210942e+00 9.768848821e+00 2.22 2.908862383e+00 6.825689635e+00 9.108567270e+00 2.24 2.559571143e+00 6.293321728e+00 8.480300360e+00 2.26 2.231788758e+00 5.788800831e+00 7.882698888e+00 2.28 1.924422594e+00 5.310874289e+00 7.314465761e+00 2.30 1.636430339e+00 4.858341110e+00 6.774354124e+00 2.32 1.366817832e+00 4.430049970e+00 6.261165542e+00 2.34 1.114636977e+00 4.024897287e+00 5.773748258e+00 2.36 8.789837496e-01 3.641825371e+00 5.310995494e+00 2.38 6.589962774e-01 3.279820636e+00 4.871843815e+00 2.40 4.538530060e-01 2.937911881e+00 4.455271555e+00 2.42 2.627709382e-01 2.615168628e+00 4.060297286e+00 2.44 8.500394320e-02 2.310699532e+00 3.685978346e+00 2.46 -8.015885659e-02 2.023650838e+00 3.331409410e+00 2.48 -2.333946399e-01 1.753204901e+00 2.995721123e+00 2.50 -3.753483723e-01 1.498578760e+00 2.678078762e+00 2.52 -5.066342282e-01 1.259022768e+00 2.377680963e+00 2.54 -6.278369580e-01 1.033819264e+00 2.093758475e+00 2.56 -7.395131933e-01 8.222813051e-01 1.825572969e+00 2.58 -8.421927008e-01 6.237514392e-01 1.572415884e+00 2.60 -9.363795816e-01 4.376005277e-01 1.333607313e+00 2.62 -1.022553419e+00 2.632266092e-01 1.108494925e+00 2.64 -1.101170380e+00 1.000538090e-01 8.964529343e-01 2.66 -1.172664270e+00 -5.246871242e-02 6.968810959e-01 2.68 -1.237447539e+00 -1.948677690e-01 5.092037402e-01 2.70 -1.295912253e+00 -3.276471226e-01 3.328688431e-01 2.72 -1.348431011e+00 -4.512884168e-01 1.673471269e-01 2.74 -1.395357836e+00 -5.662520777e-01 1.213119457e-02 2.76 -1.437029023e+00 -6.729781778e-01 -1.332653063e-01 2.78 -1.473763946e+00 -7.718872689e-01 -2.693084887e-01 2.80 -1.505865836e+00 -8.633811811e-01 -3.964450033e-01 2.82 -1.533622523e+00 -9.478437923e-01 -5.151027874e-01 2.84 -1.557307150e+00 -1.025641767e+00 -6.256917865e-01 2.86 -1.577178846e+00 -1.097125268e+00 -7.286046507e-01 2.88 -1.593483381e+00 -1.162628638e+00 -8.242174054e-01 2.90 -1.606453789e+00 -1.222471056e+00 -9.128900977e-01 2.92 -1.616310959e+00 -1.276957172e+00 -9.949674190e-01 2.94 -1.623264203e+00 -1.326377706e+00 -1.070779306e+00 2.96 -1.627511806e+00 -1.371010038e+00 -1.140641518e+00 2.98 -1.629241539e+00 -1.411118763e+00 -1.204856196e+00 3.00 -1.628631161e+00 -1.446956227e+00 -1.263712397e+00 3.02 -1.625848891e+00 -1.478763052e+00 -1.317486612e+00 3.04 -1.621053864e+00 -1.506768619e+00 -1.366443263e+00 3.06 -1.614396563e+00 -1.531191558e+00 -1.410835187e+00 3.08 -1.606019237e+00 -1.552240192e+00 -1.450904090e+00 3.10 -1.596056293e+00 -1.570112988e+00 -1.486880998e+00 3.12 -1.584634678e+00 -1.584998971e+00 -1.518986681e+00 3.14 -1.571874239e+00 -1.597078131e+00 -1.547432069e+00 3.16 -1.557888067e+00 -1.606521812e+00 -1.572418644e+00 3.18 -1.542782830e+00 -1.613493084e+00 -1.594138824e+00 3.20 -1.526659087e+00 -1.618147102e+00 -1.612776333e+00 3.22 -1.509611585e+00 -1.620631448e+00 -1.628506548e+00 3.24 -1.491729552e+00 -1.621086465e+00 -1.641496845e+00 3.26 -1.473096966e+00 -1.619645564e+00 -1.651906925e+00 3.28 -1.453792820e+00 -1.616435537e+00 -1.659889125e+00 3.30 -1.433891368e+00 -1.611576843e+00 -1.665588727e+00 3.32 -1.413462368e+00 -1.605183888e+00 -1.669144244e+00 3.34 -1.392571305e+00 -1.597365294e+00 -1.670687704e+00 3.36 -1.371279609e+00 -1.588224152e+00 -1.670344916e+00 3.38 -1.349644861e+00 -1.577858274e+00 -1.668235732e+00 3.40 -1.327720994e+00 -1.566360423e+00 -1.664474293e+00 3.42 -1.305556318e+00 -1.553818544e+00 -1.659169274e+00 3.44 -1.283130662e+00 -1.540315978e+00 -1.652424105e+00 3.46 -1.260391821e+00 -1.525931670e+00 -1.644337202e+00 3.48 -1.237769472e+00 -1.510740372e+00 -1.635002174e+00 3.50 -1.215100754e+00 -1.494812828e+00 -1.624508028e+00 3.52 -1.192399642e+00 -1.478215961e+00 -1.612939365e+00 3.54 -1.169699311e+00 -1.461013047e+00 -1.600376573e+00 3.56 -1.147030564e+00 -1.443263885e+00 -1.586896002e+00 3.58 -1.124421960e+00 -1.425024954e+00 -1.572570140e+00 3.60 -1.101899935e+00 -1.406349570e+00 -1.557467784e+00 3.62 -1.079488917e+00 -1.387288015e+00 -1.541654195e+00 3.64 -1.057211440e+00 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-6.958108763e-01 -1.000750201e+00 -1.171634603e+00 4.02 -6.784791663e-01 -9.809544142e-01 -1.151039976e+00 4.04 -6.614632193e-01 -9.613360990e-01 -1.130514052e+00 4.06 -6.447636032e-01 -9.419061321e-01 -1.110074275e+00 4.08 -6.283804139e-01 -9.226744556e-01 -1.089736889e+00 4.10 -6.123133095e-01 -9.036501278e-01 -1.069516999e+00 4.12 -5.965615415e-01 -8.848413705e-01 -1.049428627e+00 4.14 -5.811239846e-01 -8.662556151e-01 -1.029484764e+00 4.16 -5.659991654e-01 -8.478995459e-01 -1.009697425e+00 4.18 -5.511852887e-01 -8.297791415e-01 -9.900774137e-01 4.20 -5.366802630e-01 -8.118997147e-01 -9.705964632e-01 4.22 -5.224817242e-01 -7.942659499e-01 -9.510840894e-01 4.24 -5.085870583e-01 -7.768819396e-01 -9.315795701e-01 4.26 -4.949934222e-01 -7.597512180e-01 -9.127320292e-01 4.28 -4.816977643e-01 -7.428767940e-01 -8.941093356e-01 4.30 -4.686968428e-01 -7.262611824e-01 -8.757027366e-01 4.32 -4.559872439e-01 -7.099064333e-01 -8.575180603e-01 4.34 -4.435653983e-01 -6.938141606e-01 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-2.243627183e-01 5.42 -4.478490736e-02 -1.913942157e-01 -2.181429738e-01 5.44 -4.396081240e-02 -1.866073814e-01 -2.120708322e-01 5.46 -4.315461301e-02 -1.819213694e-01 -2.061434414e-01 5.48 -4.236593694e-02 -1.773338870e-01 -2.003579808e-01 5.50 -4.159441836e-02 -1.728426642e-01 -1.947116617e-01 5.52 -4.083969783e-02 -1.684454549e-01 -1.892017293e-01 5.54 -4.010142226e-02 -1.641400366e-01 -1.838254630e-01 5.56 -3.937924493e-02 -1.599242118e-01 -1.785801772e-01 5.58 -3.867282541e-02 -1.557958078e-01 -1.734632227e-01 5.60 -3.798182950e-02 -1.517526773e-01 -1.684719867e-01 5.62 -3.730592925e-02 -1.477926991e-01 -1.636038937e-01 5.64 -3.664480287e-02 -1.439137779e-01 -1.588564060e-01 5.66 -3.599813466e-02 -1.401138451e-01 -1.542270243e-01 5.68 -3.536561500e-02 -1.363908588e-01 -1.497132876e-01 5.70 -3.474694024e-02 -1.327428040e-01 -1.453127739e-01 5.72 -3.414181268e-02 -1.291676934e-01 -1.410231002e-01 5.74 -3.354994048e-02 -1.256635670e-01 -1.368419228e-01 5.76 -3.297103758e-02 -1.222284927e-01 -1.327669374e-01 5.78 -3.240482368e-02 -1.188605666e-01 -1.287958790e-01 5.80 -3.185102410e-02 -1.155579132e-01 -1.249265219e-01 5.82 -3.130936976e-02 -1.123186856e-01 -1.211566797e-01 5.84 -3.077959708e-02 -1.091410661e-01 -1.174842053e-01 5.86 -3.026144791e-02 -1.060232663e-01 -1.139069905e-01 5.88 -2.975466943e-02 -1.029635279e-01 -1.104229656e-01 5.90 -2.925901411e-02 -9.996012271e-02 -1.070300997e-01 5.92 -2.871888337e-02 -9.692241703e-02 -1.037270749e-01 5.94 -2.742813518e-02 -9.270558122e-02 -1.004703698e-01 5.96 -2.344460240e-02 -8.316247722e-02 -9.494014211e-02 5.98 -1.360970692e-02 -5.484179454e-02 -6.923331524e-02 6.00 -4.752427326e-23 -1.571402472e-22 -1.117619694e-22