# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2007--Mendelev-M-I-Ackland-G-J--Zr-2 # implementation = 2007--Mendelev-M-I--Zr-2--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 2022-05-24 r Zr Zr 0.02 5.000000000e+13 0.04 2.500000000e+13 0.06 1.666666667e+13 0.08 1.250000000e+13 0.10 1.000000000e+13 0.12 8.333333333e+12 0.14 7.142857143e+12 0.16 6.250000000e+12 0.18 5.555555556e+12 0.20 5.000000000e+12 0.22 4.545454545e+12 0.24 4.166666667e+12 0.26 3.846153846e+12 0.28 3.571428571e+12 0.30 3.333333333e+12 0.32 3.125000000e+12 0.34 2.941176471e+12 0.36 2.777777778e+12 0.38 2.631578947e+12 0.40 2.500000000e+12 0.42 2.380952381e+12 0.44 2.272727273e+12 0.46 2.173913043e+12 0.48 2.083333333e+12 0.50 1.485639327e+11 0.52 1.977973232e+03 0.54 1.753436922e+03 0.56 1.558211864e+03 0.58 1.387877769e+03 0.60 1.238776564e+03 0.62 1.107864714e+03 0.64 9.925971148e+02 0.66 8.908352082e+02 0.68 8.007738219e+02 0.70 7.208825962e+02 0.72 6.498588183e+02 0.74 5.865892097e+02 0.76 5.301188854e+02 0.78 4.796259489e+02 0.80 4.344006122e+02 0.82 3.938279974e+02 0.84 3.573738550e+02 0.86 3.245726848e+02 0.88 2.950178242e+02 0.90 2.683531086e+02 0.92 2.442658670e+02 0.94 2.224809988e+02 0.96 2.027559265e+02 0.98 1.848763514e+02 1.00 1.686525622e+02 1.02 1.539764086e+02 1.04 1.407372169e+02 1.06 1.287747046e+02 1.08 1.179483497e+02 1.10 1.081347487e+02 1.12 9.922535039e+01 1.14 9.112451244e+01 1.16 8.374783001e+01 1.18 7.702069747e+01 1.20 7.087706799e+01 1.22 6.525838198e+01 1.24 6.011264018e+01 1.26 5.539360043e+01 1.28 5.106008040e+01 1.30 4.707535174e+01 1.32 4.340661241e+01 1.34 4.002452677e+01 1.36 3.690282394e+01 1.38 3.401794652e+01 1.40 3.134874314e+01 1.42 2.887619866e+01 1.44 2.658319729e+01 1.46 2.445431436e+01 1.48 2.247563278e+01 1.50 2.063458136e+01 1.52 1.891979192e+01 1.54 1.732097303e+01 1.56 1.582879815e+01 1.58 1.443480658e+01 1.60 1.313131542e+01 1.62 1.191134137e+01 1.64 1.076853117e+01 1.66 9.697099547e+00 1.68 8.691773904e+00 1.70 7.747744882e+00 1.72 6.860622144e+00 1.74 6.026394757e+00 1.76 5.241395680e+00 1.78 4.502269849e+00 1.80 3.805945489e+00 1.82 3.149608283e+00 1.84 2.530678069e+00 1.86 1.946787801e+00 1.88 1.395764528e+00 1.90 8.756121628e-01 1.92 3.844958599e-01 1.94 -7.927217741e-02 1.96 -5.172455998e-01 1.98 -9.308556637e-01 2.00 -1.321421956e+00 2.02 -1.690162182e+00 2.04 -2.038201124e+00 2.06 -2.366578836e+00 2.08 -2.676258164e+00 2.10 -2.968131643e+00 2.12 -3.243027835e+00 2.14 -3.501717151e+00 2.16 -3.744917209e+00 2.18 -3.973297769e+00 2.20 -4.187485256e+00 2.22 -4.388066946e+00 2.24 -4.575594790e+00 2.26 -4.750588947e+00 2.28 -4.913541011e+00 2.30 -5.064916454e+00 2.32 -5.195348689e+00 2.34 -5.298475955e+00 2.36 -5.378768982e+00 2.38 -5.440096279e+00 2.40 -5.485785615e+00 2.42 -5.518680675e+00 2.44 -5.541193550e+00 2.46 -5.555353273e+00 2.48 -5.562850580e+00 2.50 -5.565079071e+00 2.52 -5.563172950e+00 2.54 -5.558041511e+00 2.56 -5.550400560e+00 2.58 -5.540800892e+00 2.60 -5.529654042e+00 2.62 -5.517255425e+00 2.64 -5.503805012e+00 2.66 -5.489425742e+00 2.68 -5.474179753e+00 2.70 -5.458082622e+00 2.72 -5.441115723e+00 2.74 -5.423236845e+00 2.76 -5.404389209e+00 2.78 -5.384508996e+00 2.80 -5.363531514e+00 2.82 -5.341396126e+00 2.84 -5.318050058e+00 2.86 -5.293451177e+00 2.88 -5.267569872e+00 2.90 -5.240390118e+00 2.92 -5.211909851e+00 2.94 -5.182140713e+00 2.96 -5.151107298e+00 2.98 -5.118845946e+00 3.00 -5.085403217e+00 3.02 -5.050834073e+00 3.04 -5.015199890e+00 3.06 -4.978566339e+00 3.08 -4.941001233e+00 3.10 -4.902572386e+00 3.12 -4.863345547e+00 3.14 -4.823382468e+00 3.16 -4.782739186e+00 3.18 -4.741464505e+00 3.20 -4.699598797e+00 3.22 -4.657173124e+00 3.24 -4.614208711e+00 3.26 -4.570716841e+00 3.28 -4.526699165e+00 3.30 -4.482148487e+00 3.32 -4.437050012e+00 3.34 -4.391383116e+00 3.36 -4.345123617e+00 3.38 -4.298246576e+00 3.40 -4.250729650e+00 3.42 -4.202556955e+00 3.44 -4.153723510e+00 3.46 -4.104240178e+00 3.48 -4.054139164e+00 3.50 -4.003480019e+00 3.52 -3.952353814e+00 3.54 -3.900863626e+00 3.56 -3.849101883e+00 3.58 -3.797149188e+00 3.60 -3.745075327e+00 3.62 -3.692940216e+00 3.64 -3.640794806e+00 3.66 -3.588681925e+00 3.68 -3.536637082e+00 3.70 -3.484689214e+00 3.72 -3.432861399e+00 3.74 -3.381171515e+00 3.76 -3.329632860e+00 3.78 -3.278254736e+00 3.80 -3.227042986e+00 3.82 -3.176000496e+00 3.84 -3.125127668e+00 3.86 -3.074422843e+00 3.88 -3.023882710e+00 3.90 -2.973502663e+00 3.92 -2.923277140e+00 3.94 -2.873199933e+00 3.96 -2.823264470e+00 3.98 -2.773464050e+00 4.00 -2.723792095e+00 4.02 -2.674242331e+00 4.04 -2.624808981e+00 4.06 -2.575486919e+00 4.08 -2.526271810e+00 4.10 -2.477160215e+00 4.12 -2.428149727e+00 4.14 -2.379239001e+00 4.16 -2.330427860e+00 4.18 -2.281717353e+00 4.20 -2.233109758e+00 4.22 -2.184608617e+00 4.24 -2.136218766e+00 4.26 -2.087946328e+00 4.28 -2.039798701e+00 4.30 -1.991784541e+00 4.32 -1.943913733e+00 4.34 -1.896197356e+00 4.36 -1.848647649e+00 4.38 -1.801277953e+00 4.40 -1.754102656e+00 4.42 -1.707137128e+00 4.44 -1.660397653e+00 4.46 -1.613901438e+00 4.48 -1.567666656e+00 4.50 -1.521711918e+00 4.52 -1.476056308e+00 4.54 -1.430720090e+00 4.56 -1.385724136e+00 4.58 -1.341088178e+00 4.60 -1.296834902e+00 4.62 -1.252985319e+00 4.64 -1.209560216e+00 4.66 -1.166584499e+00 4.68 -1.124075350e+00 4.70 -1.082061929e+00 4.72 -1.040557256e+00 4.74 -9.995919025e-01 4.76 -9.591840587e-01 4.78 -9.193437692e-01 4.80 -8.801338341e-01 4.82 -8.414947010e-01 4.84 -8.035004527e-01 4.86 -7.662540109e-01 4.88 -7.287487273e-01 4.90 -6.918072971e-01 4.92 -6.568200557e-01 4.94 -6.247487511e-01 4.96 -5.967448514e-01 4.98 -5.696874597e-01 5.00 -5.404821545e-01 5.02 -5.074913103e-01 5.04 -4.701445570e-01 5.06 -4.285352829e-01 5.08 -3.835094583e-01 5.10 -3.378189495e-01 5.12 -2.935779715e-01 5.14 -2.521290500e-01 5.16 -2.142477281e-01 5.18 -1.803032357e-01 5.20 -1.503825025e-01 5.22 -1.243841552e-01 5.24 -1.020881654e-01 5.26 -8.320620563e-02 5.28 -6.741689023e-02 5.30 -5.438949844e-02 5.32 -4.379913419e-02 5.34 -3.533573208e-02 5.36 -2.870878928e-02 5.38 -2.364934493e-02 5.40 -1.991029984e-02 5.42 -1.726590163e-02 5.44 -1.551093901e-02 5.46 -1.446002576e-02 5.48 -1.394716619e-02 5.50 -1.382571112e-02 5.52 -1.396870762e-02 5.54 -1.426962497e-02 5.56 -1.464338458e-02 5.58 -1.502762420e-02 5.60 -1.538413720e-02 5.62 -1.569928908e-02 5.64 -1.597302091e-02 5.66 -1.620696826e-02 5.68 -1.640333659e-02 5.70 -1.656486250e-02 5.72 -1.669476218e-02 5.74 -1.679666678e-02 5.76 -1.687454005e-02 5.78 -1.693258088e-02 5.80 -1.697510831e-02 5.82 -1.700642876e-02 5.84 -1.703068068e-02 5.86 -1.705166218e-02 5.88 -1.707263458e-02 5.90 -1.709610191e-02 5.92 -1.712356797e-02 5.94 -1.715526655e-02 5.96 -1.718986479e-02 5.98 -1.722413763e-02 6.00 -1.725261491e-02 6.02 -1.726740521e-02 6.04 -1.726013508e-02 6.06 -1.722400377e-02 6.08 -1.715380810e-02 6.10 -1.704576865e-02 6.12 -1.689737073e-02 6.14 -1.670721389e-02 6.16 -1.647487220e-02 6.18 -1.620076503e-02 6.20 -1.588603661e-02 6.22 -1.553244523e-02 6.24 -1.514226106e-02 6.26 -1.471817210e-02 6.28 -1.426319825e-02 6.30 -1.378061323e-02 6.32 -1.327387312e-02 6.34 -1.274655222e-02 6.36 -1.220228585e-02 6.38 -1.164471741e-02 6.40 -1.107745457e-02 6.42 -1.050402733e-02 6.44 -9.927854145e-03 6.46 -9.352211600e-03 6.48 -8.780208709e-03 6.50 -8.214766053e-03 6.52 -7.658598134e-03 6.54 -7.114200375e-03 6.56 -6.583838879e-03 6.58 -6.069544319e-03 6.60 -5.573106919e-03 6.62 -5.096076124e-03 6.64 -4.639762483e-03 6.66 -4.205239821e-03 6.68 -3.793351779e-03 6.70 -3.404719267e-03 6.72 -3.039748589e-03 6.74 -2.698642858e-03 6.76 -2.381412468e-03 6.78 -2.087888516e-03 6.80 -1.817735517e-03 6.82 -1.570465712e-03 6.84 -1.345453300e-03 6.86 -1.141950115e-03 6.88 -9.590992026e-04 6.90 -7.959513306e-04 6.92 -6.514792223e-04 6.94 -5.245926266e-04 6.96 -4.141533001e-04 6.98 -3.189876377e-04 7.00 -2.379020701e-04 7.02 -1.696950975e-04 7.04 -1.131695403e-04 7.06 -6.714477122e-05 7.08 -3.046622044e-05 7.10 -2.016156397e-06 7.12 1.927742137e-05 7.14 3.443385891e-05 7.16 4.441199012e-05 7.18 5.010488215e-05 7.20 5.233498697e-05 7.22 5.185100000e-05 7.24 4.932437859e-05 7.26 4.534884281e-05 7.28 4.043964504e-05 7.30 3.503433872e-05 7.32 2.949485074e-05 7.34 2.410960616e-05 7.36 1.909831289e-05 7.38 1.461564889e-05 7.40 1.075754053e-05 7.42 7.566937657e-06 7.44 5.041440443e-06 7.46 3.140749792e-06 7.48 1.795000886e-06 7.50 9.133358263e-07 7.52 3.935315215e-07 7.54 1.305664742e-07 7.56 2.707131975e-08 7.58 1.688576382e-09 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