# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Zr # implementation = 2004--Zhou-X-W--Zr--LAMMPS--ipr1 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2024-11-27 r Zr Zr 0.02 1.379969670e+04 0.04 6.897196551e+03 0.06 4.596363166e+03 0.08 3.445946474e+03 0.10 2.755696459e+03 0.12 2.295529782e+03 0.14 1.966839299e+03 0.16 1.720321436e+03 0.18 1.528585321e+03 0.20 1.375196429e+03 0.22 1.249696426e+03 0.24 1.145113090e+03 0.26 1.056619498e+03 0.28 9.807678484e+02 0.30 9.150297517e+02 0.32 8.575089171e+02 0.34 8.067552395e+02 0.36 7.616408594e+02 0.38 7.212753615e+02 0.40 6.849464133e+02 0.42 6.520773650e+02 0.44 6.221964119e+02 0.46 5.949138026e+02 0.48 5.699047441e+02 0.50 5.466739462e+02 0.52 5.171225015e+02 0.54 4.889275354e+02 0.56 4.622276327e+02 0.58 4.369436774e+02 0.60 4.129996823e+02 0.62 3.903252261e+02 0.64 3.688526479e+02 0.66 3.485188182e+02 0.68 3.292632463e+02 0.70 3.110287302e+02 0.72 2.937614944e+02 0.74 2.774105225e+02 0.76 2.619275846e+02 0.78 2.472667237e+02 0.80 2.333846801e+02 0.82 2.202404016e+02 0.84 2.077953482e+02 0.86 1.960122184e+02 0.88 1.848564443e+02 0.90 1.742949365e+02 0.92 1.642965509e+02 0.94 1.548316115e+02 0.96 1.458720495e+02 0.98 1.373912802e+02 1.00 1.293640851e+02 1.02 1.217667054e+02 1.04 1.145764943e+02 1.06 1.077720888e+02 1.08 1.013329954e+02 1.10 9.524022017e+01 1.12 8.947543074e+01 1.14 8.402141709e+01 1.16 7.886173943e+01 1.18 7.398095252e+01 1.20 6.936435164e+01 1.22 6.499807840e+01 1.24 6.086886770e+01 1.26 5.696423050e+01 1.28 5.327211337e+01 1.30 4.978126888e+01 1.32 4.648121730e+01 1.34 4.336209999e+01 1.36 4.041456893e+01 1.38 3.762965703e+01 1.40 3.499890353e+01 1.42 3.251419098e+01 1.44 3.016790340e+01 1.46 2.795272629e+01 1.48 2.586180194e+01 1.50 2.388882635e+01 1.52 2.202811968e+01 1.54 2.027432048e+01 1.56 1.862221345e+01 1.58 1.706684688e+01 1.60 1.560336377e+01 1.62 1.422720993e+01 1.64 1.293397072e+01 1.66 1.171942576e+01 1.68 1.057953520e+01 1.70 9.510420886e+00 1.72 8.508413245e+00 1.74 7.569967471e+00 1.76 6.691733151e+00 1.78 5.870483350e+00 1.80 5.103145460e+00 1.82 4.386817367e+00 1.84 3.718693326e+00 1.86 3.096140269e+00 1.88 2.516616095e+00 1.90 1.977731902e+00 1.92 1.477187030e+00 1.94 1.012825948e+00 1.96 5.825740004e-01 1.98 1.844685640e-01 2.00 -1.833473819e-01 2.02 -5.226455429e-01 2.04 -8.351008408e-01 2.06 -1.122309580e+00 2.08 -1.385774120e+00 2.10 -1.626932920e+00 2.12 -1.847135794e+00 2.14 -2.047669214e+00 2.16 -2.229745870e+00 2.18 -2.394518065e+00 2.20 -2.543078800e+00 2.22 -2.676451307e+00 2.24 -2.795612950e+00 2.26 -2.901483402e+00 2.28 -2.994933888e+00 2.30 -3.076783469e+00 2.32 -3.147810863e+00 2.34 -3.208746919e+00 2.36 -3.260283620e+00 2.38 -3.303071893e+00 2.40 -3.337727457e+00 2.42 -3.364827993e+00 2.44 -3.384920517e+00 2.46 -3.398519913e+00 2.48 -3.406109807e+00 2.50 -3.408145279e+00 2.52 -3.405055211e+00 2.54 -3.397242575e+00 2.56 -3.385085457e+00 2.58 -3.368940772e+00 2.60 -3.349140798e+00 2.62 -3.326001020e+00 2.64 -3.299815245e+00 2.66 -3.270858629e+00 2.68 -3.239389516e+00 2.70 -3.205651327e+00 2.72 -3.169869968e+00 2.74 -3.132257077e+00 2.76 -3.093010037e+00 2.78 -3.052316937e+00 2.80 -3.010346788e+00 2.82 -2.967263644e+00 2.84 -2.923215446e+00 2.86 -2.878344699e+00 2.88 -2.832780394e+00 2.90 -2.786643659e+00 2.92 -2.740047676e+00 2.94 -2.693095805e+00 2.96 -2.645885828e+00 2.98 -2.598506764e+00 3.00 -2.551041721e+00 3.02 -2.503565495e+00 3.04 -2.456151240e+00 3.06 -2.408861584e+00 3.08 -2.361756727e+00 3.10 -2.314891787e+00 3.12 -2.268317780e+00 3.14 -2.222077916e+00 3.16 -2.176216145e+00 3.18 -2.130768074e+00 3.20 -2.085768979e+00 3.22 -2.041249782e+00 3.24 -1.997238211e+00 3.26 -1.953759087e+00 3.28 -1.910833671e+00 3.30 -1.868481920e+00 3.32 -1.826722281e+00 3.34 -1.785568126e+00 3.36 -1.745031967e+00 3.38 -1.705125935e+00 3.40 -1.665858289e+00 3.42 -1.627236988e+00 3.44 -1.589267284e+00 3.46 -1.551955781e+00 3.48 -1.515303589e+00 3.50 -1.479312249e+00 3.52 -1.443984005e+00 3.54 -1.409319369e+00 3.56 -1.375314981e+00 3.58 -1.341970290e+00 3.60 -1.309281805e+00 3.62 -1.277245724e+00 3.64 -1.245859215e+00 3.66 -1.215115541e+00 3.68 -1.185009301e+00 3.70 -1.155536971e+00 3.72 -1.126691011e+00 3.74 -1.098463113e+00 3.76 -1.070847197e+00 3.78 -1.043835569e+00 3.80 -1.017420533e+00 3.82 -9.915941295e-01 3.84 -9.663487710e-01 3.86 -9.416754093e-01 3.88 -9.175646303e-01 3.90 -8.940076421e-01 3.92 -8.709964844e-01 3.94 -8.485226483e-01 3.96 -8.265766098e-01 3.98 -8.051489521e-01 4.00 -7.842304392e-01 4.02 -7.638125882e-01 4.04 -7.438860003e-01 4.06 -7.244415280e-01 4.08 -7.054706407e-01 4.10 -6.869641306e-01 4.12 -6.689120033e-01 4.14 -6.513056546e-01 4.16 -6.341374328e-01 4.18 -6.173977401e-01 4.20 -6.010778413e-01 4.22 -5.851695774e-01 4.24 -5.696644945e-01 4.26 -5.545536323e-01 4.28 -5.398294820e-01 4.30 -5.254828674e-01 4.32 -5.115065680e-01 4.34 -4.978920284e-01 4.36 -4.846315802e-01 4.38 -4.717165871e-01 4.40 -4.591400061e-01 4.42 -4.468939103e-01 4.44 -4.349700824e-01 4.46 -4.233616365e-01 4.48 -4.120601142e-01 4.50 -4.010585324e-01 4.52 -3.903486643e-01 4.54 -3.799233491e-01 4.56 -3.697741829e-01 4.58 -3.598942192e-01 4.60 -3.502754790e-01 4.62 -3.409100094e-01 4.64 -3.317910357e-01 4.66 -3.229103831e-01 4.68 -3.142610013e-01 4.70 -3.058354450e-01 4.72 -2.976269795e-01 4.74 -2.896287531e-01 4.76 -2.818344949e-01 4.78 -2.742378642e-01 4.80 -2.668329227e-01 4.82 -2.596148923e-01 4.84 -2.525782220e-01 4.86 -2.457182272e-01 4.88 -2.390307206e-01 4.90 -2.325116735e-01 4.92 -2.261571134e-01 4.94 -2.199635039e-01 4.96 -2.139274668e-01 4.98 -2.080457639e-01 5.00 -2.023154358e-01 5.02 -1.967333540e-01 5.04 -1.912961861e-01 5.06 -1.860014236e-01 5.08 -1.808459130e-01 5.10 -1.758267160e-01 5.12 -1.709408137e-01 5.14 -1.661854027e-01 5.16 -1.615576134e-01 5.18 -1.570542363e-01 5.20 -1.526726988e-01 5.22 -1.484096978e-01 5.24 -1.442626284e-01 5.26 -1.402284247e-01 5.28 -1.363041775e-01 5.30 -1.324872063e-01 5.32 -1.287745602e-01 5.34 -1.251634446e-01 5.36 -1.216510203e-01 5.38 -1.182347346e-01 5.40 -1.149116500e-01 5.42 -1.116792734e-01 5.44 -1.085348143e-01 5.46 -1.054757083e-01 5.48 -1.024994004e-01 5.50 -9.960327376e-02 5.52 -9.678478081e-02 5.54 -9.404131990e-02 5.56 -9.137054036e-02 5.58 -8.876978910e-02 5.60 -8.623661554e-02 5.62 -8.376850544e-02 5.64 -8.136296419e-02 5.66 -7.901745457e-02 5.68 -7.672948943e-02 5.70 -7.449648720e-02 5.72 -7.231581029e-02 5.74 -7.018500464e-02 5.76 -6.810131966e-02 5.78 -6.606210082e-02 5.80 -6.406464353e-02 5.82 -6.210625788e-02 5.84 -6.018402020e-02 5.86 -5.829517849e-02 5.88 -5.643673379e-02 5.90 -5.460587807e-02 5.92 -5.279981319e-02 5.94 -5.101574445e-02 5.96 -4.925077618e-02 5.98 -4.750240562e-02 6.00 -4.576801605e-02 6.02 -4.404519609e-02 6.04 -4.233197801e-02 6.06 -4.062645901e-02 6.08 -3.892726678e-02 6.10 -3.723341144e-02 6.12 -3.554458074e-02 6.14 -3.386088977e-02 6.16 -3.218336545e-02 6.18 -3.051361124e-02 6.20 -2.885406482e-02 6.22 -2.720804754e-02 6.24 -2.557951698e-02 6.26 -2.397318230e-02 6.28 -2.239428602e-02 6.30 -2.084867990e-02 6.32 -1.934227197e-02 6.34 -1.788120184e-02 6.36 -1.647134857e-02 6.38 -1.511826781e-02 6.40 -1.382691227e-02 6.42 -1.260154536e-02 6.44 -1.144540187e-02 6.46 -1.036087637e-02 6.48 -9.349270434e-03 6.50 -8.410852992e-03 6.52 -7.544928690e-03 6.54 -6.750035887e-03 6.56 -6.023800768e-03 6.58 -5.363375823e-03 6.60 -4.765284419e-03 6.62 -4.225810652e-03 6.64 -3.740970090e-03 6.66 -3.306674673e-03 6.68 -2.918820422e-03 6.70 -2.573364122e-03 6.72 -2.266453257e-03 6.74 -1.994354821e-03 6.76 -1.753603621e-03 6.78 -1.540931588e-03 6.80 -1.353357042e-03 6.82 -1.188121139e-03 6.84 -1.042732815e-03 6.86 -9.149200504e-04 6.88 -8.026501976e-04 6.90 -7.040993206e-04 6.92 -6.176326843e-04 6.94 -5.418040580e-04 6.96 -4.753231863e-04 6.98 -4.170554942e-04 7.00 -3.659895790e-04 7.02 -3.212432765e-04 7.04 -2.820330418e-04 7.06 -2.476724343e-04 7.08 -2.175600904e-04 7.10 -1.911668305e-04 7.12 -1.680294909e-04 7.14 -1.477421193e-04 7.16 0.000000000e+00 7.18 0.000000000e+00 7.20 0.000000000e+00 7.22 0.000000000e+00 7.24 0.000000000e+00 7.26 0.000000000e+00 7.28 0.000000000e+00 7.30 0.000000000e+00 7.32 0.000000000e+00 7.34 0.000000000e+00 7.36 0.000000000e+00 7.38 0.000000000e+00 7.40 0.000000000e+00 7.42 0.000000000e+00 7.44 0.000000000e+00 7.46 0.000000000e+00 7.48 0.000000000e+00 7.50 0.000000000e+00 7.52 0.000000000e+00 7.54 0.000000000e+00 7.56 0.000000000e+00 7.58 0.000000000e+00 7.60 0.000000000e+00 7.62 0.000000000e+00 7.64 0.000000000e+00 7.66 0.000000000e+00 7.68 0.000000000e+00 7.70 0.000000000e+00 7.72 0.000000000e+00 7.74 0.000000000e+00 7.76 0.000000000e+00 7.78 0.000000000e+00 7.80 0.000000000e+00 7.82 0.000000000e+00 7.84 0.000000000e+00 7.86 0.000000000e+00 7.88 0.000000000e+00 7.90 0.000000000e+00 7.92 0.000000000e+00 7.94 0.000000000e+00 7.96 0.000000000e+00 7.98 0.000000000e+00 8.00 0.000000000e+00 8.02 0.000000000e+00 8.04 0.000000000e+00 8.06 0.000000000e+00 8.08 0.000000000e+00 8.10 0.000000000e+00 8.12 0.000000000e+00 8.14 0.000000000e+00 8.16 0.000000000e+00 8.18 0.000000000e+00 8.20 0.000000000e+00 8.22 0.000000000e+00 8.24 0.000000000e+00 8.26 0.000000000e+00 8.28 0.000000000e+00 8.30 0.000000000e+00 8.32 0.000000000e+00 8.34 0.000000000e+00 8.36 0.000000000e+00 8.38 0.000000000e+00 8.40 0.000000000e+00 8.42 0.000000000e+00 8.44 0.000000000e+00 8.46 0.000000000e+00 8.48 0.000000000e+00 8.50 0.000000000e+00 8.52 0.000000000e+00 8.54 0.000000000e+00 8.56 0.000000000e+00 8.58 0.000000000e+00 8.60 0.000000000e+00 8.62 0.000000000e+00 8.64 0.000000000e+00 8.66 0.000000000e+00 8.68 0.000000000e+00 8.70 0.000000000e+00 8.72 0.000000000e+00 8.74 0.000000000e+00 8.76 0.000000000e+00 8.78 0.000000000e+00 8.80 0.000000000e+00 8.82 0.000000000e+00 8.84 0.000000000e+00 8.86 0.000000000e+00 8.88 0.000000000e+00 8.90 0.000000000e+00 8.92 0.000000000e+00 8.94 0.000000000e+00 8.96 0.000000000e+00 8.98 0.000000000e+00 9.00 0.000000000e+00 9.02 0.000000000e+00 9.04 0.000000000e+00 9.06 0.000000000e+00 9.08 0.000000000e+00 9.10 0.000000000e+00 9.12 0.000000000e+00 9.14 0.000000000e+00 9.16 0.000000000e+00 9.18 0.000000000e+00 9.20 0.000000000e+00 9.22 0.000000000e+00 9.24 0.000000000e+00 9.26 0.000000000e+00 9.28 0.000000000e+00 9.30 0.000000000e+00 9.32 0.000000000e+00 9.34 0.000000000e+00 9.36 0.000000000e+00 9.38 0.000000000e+00 9.40 0.000000000e+00 9.42 0.000000000e+00 9.44 0.000000000e+00 9.46 0.000000000e+00 9.48 0.000000000e+00 9.50 0.000000000e+00 9.52 0.000000000e+00 9.54 0.000000000e+00 9.56 0.000000000e+00 9.58 0.000000000e+00 9.60 0.000000000e+00 9.62 0.000000000e+00 9.64 0.000000000e+00 9.66 0.000000000e+00 9.68 0.000000000e+00 9.70 0.000000000e+00 9.72 0.000000000e+00 9.74 0.000000000e+00 9.76 0.000000000e+00 9.78 0.000000000e+00 9.80 0.000000000e+00 9.82 0.000000000e+00 9.84 0.000000000e+00 9.86 0.000000000e+00 9.88 0.000000000e+00 9.90 0.000000000e+00 9.92 0.000000000e+00 9.94 0.000000000e+00 9.96 0.000000000e+00 9.98 0.000000000e+00 10.00 0.000000000e+00