# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2003--Zope-R-R-Mishin-Y--Ti-Al # implementation = 2003--Zope-R-R--Ti-Al--LAMMPS--ipr1 # composition = AlTi3 # 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 2.524878870e+03 nan nan 1.04 2.208966742e+03 nan nan 1.06 1.938098745e+03 nan nan 1.08 1.705270508e+03 nan nan 1.10 1.504684899e+03 2.709344115e+03 nan 1.12 1.331506999e+03 nan nan 1.14 1.181666809e+03 2.118579975e+03 2.527611640e+03 1.16 1.051725688e+03 1.880290073e+03 2.242326480e+03 1.18 9.387827614e+02 1.672860674e+03 1.993836440e+03 1.20 8.403946471e+02 1.491925668e+03 1.776958794e+03 1.22 7.545081657e+02 1.333784601e+03 1.587305360e+03 1.24 6.793970963e+02 1.195296499e+03 1.421152988e+03 1.26 6.135962529e+02 1.073784542e+03 1.275335419e+03 1.28 5.558486175e+02 9.669594232e+02 1.147148454e+03 1.30 5.050795952e+02 8.728676923e+02 1.034270743e+03 1.32 4.603762453e+02 7.898492880e+02 9.347044427e+02 1.34 4.209602024e+02 7.164888382e+02 8.467285188e+02 1.36 3.861748793e+02 6.515669832e+02 7.688590969e+02 1.38 3.554485296e+02 5.940265153e+02 6.998189244e+02 1.40 3.282864574e+02 5.429509109e+02 6.385115166e+02 1.42 3.042621550e+02 4.975498691e+02 5.839934013e+02 1.44 2.830015917e+02 4.571425946e+02 5.354455215e+02 1.46 2.639644092e+02 4.211400484e+02 4.921523980e+02 1.48 2.395312712e+02 3.890378053e+02 4.534895750e+02 1.50 2.110804391e+02 3.603924096e+02 4.189162674e+02 1.52 1.843240249e+02 3.348062842e+02 3.879666360e+02 1.54 1.611134323e+02 3.119306754e+02 3.602453214e+02 1.56 1.410325636e+02 2.914615707e+02 3.353986374e+02 1.58 1.236295662e+02 2.731349235e+02 3.131093170e+02 1.60 1.084990899e+02 2.550047328e+02 2.930967991e+02 1.62 9.529747791e+01 2.315604167e+02 2.751148453e+02 1.64 8.374560003e+01 2.062389087e+02 2.577870722e+02 1.66 7.361959867e+01 1.825626005e+02 2.355333630e+02 1.68 6.473620735e+01 1.616120227e+02 2.111328201e+02 1.70 5.693948447e+01 1.431032637e+02 1.878272603e+02 1.72 5.009126151e+01 1.267412639e+02 1.670333648e+02 1.74 4.406651216e+01 1.122656524e+02 1.485697652e+02 1.76 3.875293629e+01 9.944947439e+01 1.321983745e+02 1.78 3.405134829e+01 8.809565804e+01 1.177002590e+02 1.80 2.987639862e+01 7.803912928e+01 1.048649464e+02 1.82 2.615633884e+01 6.914176147e+01 9.348889572e+01 1.84 2.283172661e+01 6.128104251e+01 8.338074647e+01 1.86 1.985346276e+01 5.434212039e+01 7.436910824e+01 1.88 1.718060432e+01 4.821421989e+01 6.630763198e+01 1.90 1.477858654e+01 4.279195262e+01 5.907567414e+01 1.92 1.261794572e+01 3.797882602e+01 5.257518132e+01 1.94 1.067331169e+01 3.369011274e+01 4.672579416e+01 1.96 8.922877015e+00 2.985406408e+01 4.146020070e+01 1.98 7.348054611e+00 2.641124594e+01 3.672060466e+01 2.00 5.932991075e+00 2.331278615e+01 3.245620088e+01 2.02 4.663851581e+00 2.051815705e+01 2.862174785e+01 2.04 3.528064803e+00 1.799311202e+01 2.517702033e+01 2.06 2.513718970e+00 1.570809146e+01 2.208609111e+01 2.08 1.609291579e+00 1.363745267e+01 1.931667617e+01 2.10 8.037310789e-01 1.175898999e+01 1.683872124e+01 2.12 8.672978786e-02 1.005351568e+01 1.462336347e+01 2.14 -5.509591131e-01 8.504523777e+00 1.264274326e+01 2.16 -1.117409652e+00 7.097759785e+00 1.087042030e+01 2.18 -1.619672722e+00 5.820742870e+00 9.282060768e+00 2.20 -2.063953498e+00 4.662369362e+00 7.856069489e+00 2.22 -2.455773662e+00 3.612663975e+00 6.573746851e+00 2.24 -2.800153306e+00 2.662671321e+00 5.419029097e+00 2.26 -3.101729263e+00 1.804404745e+00 4.378105737e+00 2.28 -3.364813170e+00 1.030695327e+00 3.438949213e+00 2.30 -3.593401326e+00 3.349988890e-01 2.590872862e+00 2.32 -3.791139846e+00 -2.887174916e-01 1.824197857e+00 2.34 -3.961266728e+00 -8.461320684e-01 1.130073845e+00 2.36 -4.106557971e+00 -1.342684121e+00 5.004536093e-01 2.38 -4.229331489e+00 -1.783621385e+00 -7.180327861e-02 2.40 -4.331580390e+00 -2.174025553e+00 -5.928182536e-01 2.42 -4.415148269e+00 -2.518821296e+00 -1.067675299e+00 2.44 -4.481870121e+00 -2.822783499e+00 -1.500553805e+00 2.46 -4.533654691e+00 -3.090503822e+00 -1.894934274e+00 2.48 -4.572501664e+00 -3.326301747e+00 -2.253769343e+00 2.50 -4.600401853e+00 -3.534123026e+00 -2.579615711e+00 2.52 -4.619194171e+00 -3.717433021e+00 -2.874722811e+00 2.54 -4.630454859e+00 -3.879145336e+00 -3.141085811e+00 2.56 -4.635452956e+00 -4.021644349e+00 -3.380480902e+00 2.58 -4.635150178e+00 -4.146843503e+00 -3.594498414e+00 2.60 -4.630206173e+00 -4.256265597e+00 -3.784576348e+00 2.62 -4.621007655e+00 -4.351133420e+00 -3.952070600e+00 2.64 -4.607731457e+00 -4.432487736e+00 -4.098381750e+00 2.66 -4.590426239e+00 -4.501289411e+00 -4.225032325e+00 2.68 -4.569088950e+00 -4.558463387e+00 -4.333649698e+00 2.70 -4.543723214e+00 -4.604914976e+00 -4.425935312e+00 2.72 -4.514379104e+00 -4.641536805e+00 -4.503621969e+00 2.74 -4.481178650e+00 -4.669201407e+00 -4.568406978e+00 2.76 -4.444333067e+00 -4.688707979e+00 -4.621842581e+00 2.78 -4.404157424e+00 -4.700754521e+00 -4.665264852e+00 2.80 -4.361067775e+00 -4.705945198e+00 -4.699777725e+00 2.82 -4.315507952e+00 -4.704819692e+00 -4.726267207e+00 2.84 -4.267904693e+00 -4.697897679e+00 -4.745440500e+00 2.86 -4.218660499e+00 -4.685719949e+00 -4.757877046e+00 2.88 -4.168142227e+00 -4.668864593e+00 -4.764081157e+00 2.90 -4.116666577e+00 -4.647926148e+00 -4.764520874e+00 2.92 -4.064487577e+00 -4.623477917e+00 -4.759645947e+00 2.94 -4.011784789e+00 -4.596040685e+00 -4.749903939e+00 2.96 -3.958659357e+00 -4.566053093e+00 -4.735750284e+00 2.98 -3.905143779e+00 -4.533852291e+00 -4.717647034e+00 3.00 -3.851224593e+00 -4.499668975e+00 -4.696050267e+00 3.02 -3.796867158e+00 -4.463635360e+00 -4.671386905e+00 3.04 -3.742027394e+00 -4.425807814e+00 -4.644003663e+00 3.06 -3.686666660e+00 -4.386218228e+00 -4.614125220e+00 3.08 -3.630764170e+00 -4.344906093e+00 -4.581849582e+00 3.10 -3.574320913e+00 -4.301916761e+00 -4.547165673e+00 3.12 -3.517357861e+00 -4.257307538e+00 -4.509991680e+00 3.14 -3.459910661e+00 -4.211154775e+00 -4.470226829e+00 3.16 -3.402023354e+00 -4.163557657e+00 -4.427794216e+00 3.18 -3.343742164e+00 -4.114640427e+00 -4.382672248e+00 3.20 -3.285110003e+00 -4.064552165e+00 -4.334919724e+00 3.22 -3.226161957e+00 -4.013449280e+00 -4.284685689e+00 3.24 -3.166929729e+00 -3.961477049e+00 -4.232204572e+00 3.26 -3.107449471e+00 -3.908770323e+00 -4.177780720e+00 3.28 -3.047763003e+00 -3.855457408e+00 -4.121766559e+00 3.30 -2.987919162e+00 -3.801662680e+00 -4.064536993e+00 3.32 -2.927969562e+00 -3.747497648e+00 -4.006462716e+00 3.34 -2.867959627e+00 -3.693051712e+00 -3.947884237e+00 3.36 -2.807920281e+00 -3.638391682e+00 -3.889094013e+00 3.38 -2.747868595e+00 -3.583563406e+00 -3.830339942e+00 3.40 -2.687808701e+00 -3.528594173e+00 -3.771826229e+00 3.42 -2.627733602e+00 -3.473496308e+00 -3.713705699e+00 3.44 -2.567626472e+00 -3.418271040e+00 -3.656075481e+00 3.46 -2.507462230e+00 -3.362912701e+00 -3.598982088e+00 3.48 -2.447209649e+00 -3.307412822e+00 -3.542429878e+00 3.50 -2.386833518e+00 -3.251763857e+00 -3.486391188e+00 3.52 -2.326297403e+00 -3.195962330e+00 -3.430816926e+00 3.54 -2.265567286e+00 -3.140011464e+00 -3.375646564e+00 3.56 -2.204614876e+00 -3.083923359e+00 -3.320816940e+00 3.58 -2.143422463e+00 -3.027720506e+00 -3.266269609e+00 3.60 -2.081987592e+00 -2.971437847e+00 -3.211956494e+00 3.62 -2.020328275e+00 -2.915117698e+00 -3.157844120e+00 3.64 -1.958488913e+00 -2.858800524e+00 -3.103916515e+00 3.66 -1.896544574e+00 -2.802519468e+00 -3.050177112e+00 3.68 -1.834606711e+00 -2.746301532e+00 -2.996649724e+00 3.70 -1.772824558e+00 -2.690167986e+00 -2.943377011e+00 3.72 -1.711387577e+00 -2.634135408e+00 -2.890412973e+00 3.74 -1.650521379e+00 -2.578216814e+00 -2.837814561e+00 3.76 -1.590483628e+00 -2.522422980e+00 -2.785635258e+00 3.78 -1.531552290e+00 -2.466763798e+00 -2.733919330e+00 3.80 -1.474013960e+00 -2.411250199e+00 -2.682702363e+00 3.82 -1.418145657e+00 -2.355895624e+00 -2.632011426e+00 3.84 -1.364198986e+00 -2.300717822e+00 -2.581865279e+00 3.86 -1.312380930e+00 -2.245740951e+00 -2.532274814e+00 3.88 -1.262841640e+00 -2.190996628e+00 -2.483243519e+00 3.90 -1.215662283e+00 -2.136525691e+00 -2.434768098e+00 3.92 -1.170852383e+00 -2.082379229e+00 -2.386838846e+00 3.94 -1.128348306e+00 -2.028618059e+00 -2.339440533e+00 3.96 -1.088022418e+00 -1.975313394e+00 -2.292552544e+00 3.98 -1.049686882e+00 -1.922544076e+00 -2.246149628e+00 4.00 -1.013115488e+00 -1.870395040e+00 -2.200202276e+00 4.02 -9.780516000e-01 -1.818953197e+00 -2.154676998e+00 4.04 -9.442314246e-01 -1.768303055e+00 -2.109537093e+00 4.06 -9.113788851e-01 -1.718521976e+00 -2.064742374e+00 4.08 -8.792357042e-01 -1.669674702e+00 -2.020250437e+00 4.10 -8.475806883e-01 -1.621808710e+00 -1.976015798e+00 4.12 -8.162385115e-01 -1.574950511e+00 -1.931991555e+00 4.14 -7.850711395e-01 -1.529102197e+00 -1.888128131e+00 4.16 -7.539009447e-01 -1.484242883e+00 -1.844375228e+00 4.18 -7.226297561e-01 -1.440328085e+00 -1.800680396e+00 4.20 -6.912723416e-01 -1.397293748e+00 -1.756991126e+00 4.22 -6.599408531e-01 -1.355058426e+00 -1.713253485e+00 4.24 -6.288039065e-01 -1.313527295e+00 -1.669414243e+00 4.26 -5.980569756e-01 -1.272598833e+00 -1.625420013e+00 4.28 -5.678915115e-01 -1.232167047e+00 -1.581219036e+00 4.30 -5.384687701e-01 -1.192126316e+00 -1.536761415e+00 4.32 -5.099082615e-01 -1.152378271e+00 -1.492000190e+00 4.34 -4.822838062e-01 -1.112833419e+00 -1.446893629e+00 4.36 -4.556257190e-01 -1.073412844e+00 -1.401405494e+00 4.38 -4.299275240e-01 -1.034054044e+00 -1.355508389e+00 4.40 -4.051554397e-01 -9.947115386e-01 -1.309182578e+00 4.42 -3.812588410e-01 -9.553517775e-01 -1.262421378e+00 4.44 -3.581803405e-01 -9.159609801e-01 -1.215227639e+00 4.46 -3.358641029e-01 -8.765491756e-01 -1.167620427e+00 4.48 -3.142614014e-01 -8.371484753e-01 -1.119636557e+00 4.50 -2.933426641e-01 -7.978132473e-01 -1.071331612e+00 4.52 -2.730908577e-01 -7.586237367e-01 -1.022785905e+00 4.54 -2.535050934e-01 -7.196788344e-01 -9.740899899e-01 4.56 -2.346019196e-01 -6.810603242e-01 -9.253650314e-01 4.58 -2.164137322e-01 -6.428536702e-01 -8.767638181e-01 4.60 -1.989857684e-01 -6.051707327e-01 -8.284686347e-01 4.62 -1.823724149e-01 -5.681479633e-01 -7.806915618e-01 4.64 -1.666330233e-01 -5.319460118e-01 -7.336062894e-01 4.66 -1.518273864e-01 -4.967409595e-01 -6.873841821e-01 4.68 -1.380095501e-01 -4.627131366e-01 -6.422444748e-01 4.70 -1.252207919e-01 -4.300383656e-01 -5.984440395e-01 4.72 -1.134860823e-01 -3.988788870e-01 -5.562561615e-01 4.74 -1.028120801e-01 -3.693746646e-01 -5.159412303e-01 4.76 -9.318624050e-02 -3.416358700e-01 -4.777279967e-01 4.78 -8.457718053e-02 -3.157373144e-01 -4.417986315e-01 4.80 -7.693630709e-02 -2.917153742e-01 -4.082784455e-01 4.82 -7.020050741e-02 -2.695674493e-01 -3.772305437e-01 4.84 -6.429566325e-02 -2.492541746e-01 -3.486559208e-01 4.86 -5.914055915e-02 -2.307036229e-01 -3.224979562e-01 4.88 -5.465082627e-02 -2.138171708e-01 -2.986506196e-01 4.90 -5.074257181e-02 -1.984762130e-01 -2.769689344e-01 4.92 -4.733542920e-02 -1.845491151e-01 -2.572804510e-01 4.94 -4.435489921e-02 -1.718978568e-01 -2.393966379e-01 4.96 -4.173392490e-02 -1.603838096e-01 -2.231232593e-01 4.98 -3.941375212e-02 -1.498709857e-01 -2.082691733e-01 5.00 -3.734417553e-02 -1.402349666e-01 -1.946516787e-01 5.02 -3.548329591e-02 -1.313614574e-01 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