# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2024--Mendelev-M-I--Ni-Al-Cr # implementation = 2024--Mendelev-M-I--Ni-Al-Cr--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 Cr Ni Al Cr Al Al Cr Cr Al Ni Ni Ni 0.02 4.000000000e+13 4.000000000e+13 4.000000000e+13 4.000000000e+13 4.000000000e+13 4.000000000e+13 0.04 1.500000000e+13 1.500000000e+13 1.500000000e+13 1.500000000e+13 1.500000000e+13 1.500000000e+13 0.06 6.666666669e+12 6.666666669e+12 6.666666669e+12 6.666666669e+12 6.666666669e+12 6.666666669e+12 0.08 2.500000002e+12 2.500000002e+12 2.500000002e+12 2.500000002e+12 2.500000002e+12 2.500000002e+12 0.10 4.024606836e+04 2.098118921e+04 1.272277368e+04 3.539677271e+04 2.359606714e+04 4.574660669e+04 0.12 3.193473010e+04 1.612238624e+04 9.376499019e+03 2.789972964e+04 1.838607716e+04 3.655592467e+04 0.14 2.427825574e+04 1.238002790e+04 7.258677102e+03 2.125829194e+04 1.407770947e+04 2.772679479e+04 0.16 1.892789074e+04 9.745559192e+03 5.758593668e+03 1.660926653e+04 1.105058273e+04 2.156741642e+04 0.18 1.504831142e+04 7.821002001e+03 4.655968051e+03 1.323234382e+04 8.843455393e+03 1.710892959e+04 0.20 1.215395479e+04 6.374251520e+03 3.821912846e+03 1.070851330e+04 7.187569158e+03 1.378853602e+04 0.22 9.945237924e+03 5.261689621e+03 3.176458143e+03 8.779084777e+03 5.916753808e+03 1.125922001e+04 0.24 8.228391595e+03 4.390164990e+03 2.667608571e+03 7.276627918e+03 4.923307045e+03 9.296679772e+03 0.26 6.873218896e+03 3.696901499e+03 2.260241164e+03 6.088561520e+03 4.134698859e+03 7.750313485e+03 0.28 5.789463529e+03 3.138235218e+03 1.929865989e+03 5.136775877e+03 3.500520679e+03 6.515807878e+03 0.30 4.912914224e+03 2.682983310e+03 1.658945893e+03 4.365648062e+03 2.984805037e+03 5.519023716e+03 0.32 4.196883359e+03 2.308374522e+03 1.434635152e+03 3.734691467e+03 2.561313488e+03 4.706114360e+03 0.34 3.606790543e+03 1.997461247e+03 1.247340325e+03 3.213883205e+03 2.210540462e+03 4.037245226e+03 0.36 3.116612096e+03 1.737422277e+03 1.089776011e+03 2.780600752e+03 1.917748333e+03 3.482477454e+03 0.38 2.706490868e+03 1.518419503e+03 9.563285358e+02 2.417559271e+03 1.671643526e+03 3.018997568e+03 0.40 2.361089577e+03 1.332809489e+03 8.426169164e+02 2.111390076e+03 1.463463951e+03 2.629209656e+03 0.42 2.068433307e+03 1.174588373e+03 7.451835617e+02 1.851640654e+03 1.286336855e+03 2.299394952e+03 0.44 1.819081316e+03 1.038993821e+03 6.612722806e+02 1.630058557e+03 1.134818936e+03 2.018753279e+03 0.46 1.605525156e+03 9.222149539e+02 5.886662962e+02 1.440070855e+03 1.004561322e+03 1.778706944e+03 0.48 1.421745164e+03 8.211778896e+02 5.255682815e+02 1.276400275e+03 8.920618301e+02 1.572388393e+03 0.50 1.262879592e+03 7.333851457e+02 4.705103268e+02 1.134778559e+03 7.944795836e+02 1.394258389e+03 0.52 1.124975018e+03 6.567939747e+02 4.222855551e+02 1.011730018e+03 7.094946938e+02 1.239818309e+03 0.54 1.004796173e+03 5.897232329e+02 3.798956130e+02 9.044064147e+02 6.352009696e+02 1.105391186e+03 0.56 8.996797368e+02 5.307814157e+02 3.425099646e+02 8.104598633e+02 5.700231031e+02 9.879535533e+02 0.58 8.074210140e+02 4.788105699e+02 3.094340511e+02 7.279441583e+02 5.126521558e+02 8.850052186e+02 0.60 7.261853496e+02 4.328422366e+02 2.800841814e+02 6.552375857e+02 4.619949008e+02 7.944676587e+02 0.62 6.544384027e+02 3.920625921e+02 2.539675818e+02 5.909821082e+02 4.171338644e+02 7.146041777e+02 0.64 5.908909152e+02 3.557846837e+02 2.306664368e+02 5.340351742e+02 3.772955625e+02 6.439567344e+02 0.66 5.344546904e+02 3.234261789e+02 2.098250414e+02 4.834313890e+02 3.418250837e+02 5.812956460e+02 0.68 4.842073026e+02 2.944914295e+02 1.911393973e+02 4.383516656e+02 3.101656352e+02 5.255793163e+02 0.70 4.393636507e+02 2.685569366e+02 1.743487496e+02 3.980982578e+02 2.818419858e+02 4.759218137e+02 0.72 3.992529098e+02 2.452595052e+02 1.592286619e+02 3.620745022e+02 2.564469973e+02 4.315666313e+02 0.74 3.632997646e+02 2.242865188e+02 1.455853151e+02 3.297683038e+02 2.336306177e+02 3.918653457e+02 0.76 3.310090565e+02 2.053679561e+02 1.332507967e+02 3.007386095e+02 2.130908532e+02 3.562601758e+02 0.78 3.019531524e+02 1.882698233e+02 1.220791938e+02 2.746042806e+02 1.945663213e+02 3.242696664e+02 0.80 2.757614774e+02 1.727887100e+02 1.119433387e+02 2.510348991e+02 1.778300771e+02 2.954768829e+02 0.82 2.521118764e+02 1.587472598e+02 1.027320890e+02 2.297431410e+02 1.626844822e+02 2.695196372e+02 0.84 2.307234493e+02 1.459903859e+02 9.434804430e+01 2.104784248e+02 1.489569207e+02 2.460823621e+02 0.86 2.113505689e+02 1.343820983e+02 8.670562465e+01 1.930216013e+02 1.364962110e+02 2.248893297e+02 0.88 1.937778664e+02 1.238028356e+02 7.972944676e+01 1.771804984e+02 1.251695901e+02 2.056989701e+02 0.90 1.778160132e+02 1.141472195e+02 7.335294561e+01 1.627861698e+02 1.148601721e+02 1.882990944e+02 0.92 1.632981600e+02 1.053222090e+02 6.751720268e+01 1.496897227e+02 1.054647973e+02 1.725028637e+02 0.94 1.500769204e+02 9.724551456e+01 6.216994951e+01 1.377596141e+02 9.689220659e+01 1.581453765e+02 0.96 1.380218083e+02 8.984420102e+01 5.726471598e+01 1.268793563e+02 8.906148741e+01 1.450807695e+02 0.98 1.270170523e+02 8.305349000e+01 5.276010028e+01 1.169455728e+02 8.190074588e+01 1.331797463e+02 1.00 1.169597276e+02 7.681573384e+01 4.861914130e+01 1.078663365e+02 7.534596957e+01 1.223274644e+02 1.02 1.077977060e+02 7.118679715e+01 4.481405049e+01 9.973200959e+01 6.928772157e+01 1.123262798e+02 1.04 9.946330302e+01 6.618542648e+01 4.131901124e+01 9.256522493e+01 6.364011662e+01 1.030228137e+02 1.06 9.185200460e+01 6.171671784e+01 3.810543063e+01 8.620500848e+01 5.838032387e+01 9.437892547e+01 1.08 8.487476310e+01 5.770119511e+01 3.514764214e+01 8.051818296e+01 5.348626283e+01 8.635735448e+01 1.10 7.845568286e+01 5.407197301e+01 3.242257939e+01 7.539393968e+01 4.893663909e+01 7.892185664e+01 1.12 7.253002671e+01 5.077248639e+01 2.990948919e+01 7.073961836e+01 4.471097041e+01 7.203731663e+01 1.14 6.704255643e+01 4.775462622e+01 2.758967872e+01 6.647741609e+01 4.078960468e+01 6.566983779e+01 1.16 6.194614637e+01 4.497727900e+01 2.544629262e+01 6.254181600e+01 3.715373059e+01 5.978681173e+01 1.18 5.720061985e+01 4.240518654e+01 2.346411575e+01 5.887757626e+01 3.378538170e+01 5.435696968e+01 1.20 5.277176779e+01 4.000803238e+01 2.162939898e+01 5.543815636e+01 3.066743473e+01 4.935041729e+01 1.22 4.863049746e+01 3.775970846e+01 1.992970476e+01 5.218448495e+01 2.778360277e+01 4.473865466e+01 1.24 4.475189362e+01 3.563772623e+01 1.835377041e+01 4.908399341e+01 2.511842401e+01 4.049458342e+01 1.26 4.111440469e+01 3.362274357e+01 1.689138672e+01 4.610985420e+01 2.265724668e+01 3.659250234e+01 1.28 3.769937462e+01 3.169818449e+01 1.553329016e+01 4.324037430e+01 2.038621077e+01 3.300809303e+01 1.30 3.449066205e+01 2.984993266e+01 1.427106696e+01 4.045850249e+01 1.829222698e+01 2.971839729e+01 1.32 3.147430584e+01 2.806608320e+01 1.309706779e+01 3.775141558e+01 1.636295353e+01 2.670178713e+01 1.34 2.863822799e+01 2.633673959e+01 1.200433171e+01 3.511015457e+01 1.458677108e+01 2.393792902e+01 1.36 2.597196723e+01 2.465384462e+01 1.098651825e+01 3.252928585e+01 1.295275641e+01 2.140774323e+01 1.38 2.346643780e+01 2.301104624e+01 1.003784681e+01 3.000656744e+01 1.145065500e+01 1.909335931e+01 1.40 2.111370958e+01 2.140374036e+01 9.153042487e+00 2.754260393e+01 1.007085293e+01 1.697806876e+01 1.42 1.890681125e+01 1.982914707e+01 8.327287568e+00 2.514047886e+01 8.804348393e+00 1.504627548e+01 1.44 1.683962912e+01 1.828615360e+01 7.556178050e+00 2.280535726e+01 7.642723111e+00 1.328344486e+01 1.46 1.490684086e+01 1.677512839e+01 6.835684692e+00 2.054405635e+01 6.578113727e+00 1.167605206e+01 1.48 1.310374158e+01 1.529773789e+01 6.162118016e+00 1.836458687e+01 5.603183546e+00 1.021153017e+01 1.50 1.142606885e+01 1.385676273e+01 5.532096876e+00 1.627567247e+01 4.711094673e+00 8.878218419e+00 1.52 9.869847548e+00 1.245591076e+01 4.942520167e+00 1.428625881e+01 3.895480724e+00 7.665311200e+00 1.54 8.431254592e+00 1.109962263e+01 4.390541367e+00 1.240502754e+01 3.150420228e+00 6.562807966e+00 1.56 7.106503855e+00 9.792724189e+00 3.873545577e+00 1.063993307e+01 2.470410798e+00 5.561464404e+00 1.58 5.891751524e+00 8.539907407e+00 3.389128820e+00 8.997781082e+00 1.850344160e+00 4.652745082e+00 1.60 4.783021999e+00 7.345538292e+00 2.935079333e+00 7.483867643e+00 1.285482100e+00 3.828777744e+00 1.62 3.776154143e+00 6.213560417e+00 2.509360668e+00 6.101695799e+00 7.714333550e-01 3.082309392e+00 1.64 2.866767422e+00 5.147395383e+00 2.110096393e+00 4.852783084e+00 3.041314939e-01 2.406664250e+00 1.66 2.050247009e+00 4.149845359e+00 1.735556240e+00 3.736568611e+00 -1.201861987e-01 1.795703679e+00 1.68 1.321743633e+00 3.223003691e+00 1.384143544e+00 2.750422582e+00 -5.049988312e-01 1.243788082e+00 1.70 6.761775478e-01 2.368179282e+00 1.054383852e+00 1.889754770e+00 -8.535210055e-01 7.457408072e-01 1.72 1.082662173e-01 1.585839879e+00 7.449145681e-01 1.148212277e+00 -1.168720918e+00 2.968140510e-01 1.74 -3.874273491e-01 8.755831117e-01 4.544755479e-01 5.179513060e-01 -1.453337475e+00 -1.073432717e-01 1.76 -8.164377779e-01 2.362203448e-01 1.819005334e-01 -1.003669568e-02 -1.709896451e+00 -4.707157229e-01 1.78 -1.184335204e+00 -3.340841931e-01 -7.389064290e-02 -4.455669074e-01 -1.940725703e+00 -7.969496539e-01 1.80 -1.496661125e+00 -8.377880104e-01 -3.138991673e-01 -7.988950898e-01 -2.147969476e+00 -1.089379695e+00 1.82 -1.768811565e+00 -1.288698450e+00 -5.390537300e-01 -1.097326682e+00 -2.333601841e+00 -1.351053486e+00 1.84 -2.012639915e+00 -1.699770640e+00 -7.502164483e-01 -1.360346572e+00 -2.499439272e+00 -1.584754728e+00 1.86 -2.228806427e+00 -2.072805933e+00 -9.481882790e-01 -1.587839940e+00 -2.647152434e+00 -1.793024616e+00 1.88 -2.418498603e+00 -2.409780930e+00 -1.133713970e+00 -1.781025369e+00 -2.778277181e+00 -1.978181750e+00 1.90 -2.583279985e+00 -2.712779127e+00 -1.307486593e+00 -1.942082011e+00 -2.894224830e+00 -2.142340591e+00 1.92 -2.724962863e+00 -2.983933609e+00 -1.470151694e+00 -2.073835201e+00 -2.996291730e+00 -2.287428544e+00 1.94 -2.845502292e+00 -3.225379424e+00 -1.622311103e+00 -2.179494560e+00 -3.085668173e+00 -2.415201751e+00 1.96 -2.946909354e+00 -3.439214782e+00 -1.764526424e+00 -2.262439571e+00 -3.163446675e+00 -2.527259666e+00 1.98 -3.031181698e+00 -3.627470425e+00 -1.897322239e+00 -2.326047869e+00 -3.230629666e+00 -2.625058501e+00 2.00 -3.100249473e+00 -3.792093976e+00 -2.021189058e+00 -2.373561701e+00 -3.288136630e+00 -2.709923741e+00 2.02 -3.155934878e+00 -3.934948844e+00 -2.136586017e+00 -2.407988193e+00 -3.336810713e+00 -2.777628124e+00 2.04 -3.199923619e+00 -4.057801876e+00 -2.243943372e+00 -2.432029332e+00 -3.377424853e+00 -2.827464864e+00 2.06 -3.233746684e+00 -4.162311454e+00 -2.343664779e+00 -2.448037737e+00 -3.410687437e+00 -2.864587209e+00 2.08 -3.258770923e+00 -4.250020515e+00 -2.436129406e+00 -2.457994544e+00 -3.437247543e+00 -2.892651076e+00 2.10 -3.276197007e+00 -4.322353793e+00 -2.521693860e+00 -2.463505925e+00 -3.457699772e+00 -2.914158535e+00 2.12 -3.287063462e+00 -4.380618621e+00 -2.600693974e+00 -2.465815000e+00 -3.472588708e+00 -2.930745104e+00 2.14 -3.292255520e+00 -4.426008672e+00 -2.673446438e+00 -2.465826089e+00 -3.482413038e+00 -2.943416608e+00 2.16 -3.292517664e+00 -4.459610053e+00 -2.740250314e+00 -2.464138498e+00 -3.487629339e+00 -2.952741164e+00 2.18 -3.288468814e+00 -4.482409199e+00 -2.801388409e+00 -2.461087222e+00 -3.488655569e+00 -2.959001605e+00 2.20 -3.280619200e+00 -4.495302081e+00 -2.857128681e+00 -2.456788188e+00 -3.485874280e+00 -2.962313311e+00 2.22 -3.269388054e+00 -4.499104248e+00 -2.903376205e+00 -2.451185866e+00 -3.479799147e+00 -2.962712166e+00 2.24 -3.255121359e+00 -4.494561296e+00 -2.938219150e+00 -2.444101284e+00 -3.470779165e+00 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