# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2022--Mendelev-M-I--Ni-Al # implementation = 2022--Mendelev-M-I--Ni-Al--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 2022-10-04 r Al Al Ni Ni Al Ni 0.02 4.000000000e+13 4.000000000e+13 4.000000000e+13 0.04 1.500000000e+13 1.500000000e+13 1.500000000e+13 0.06 6.666666669e+12 6.666666669e+12 6.666666669e+12 0.08 2.500000002e+12 2.500000002e+12 2.500000002e+12 0.10 1.272277295e+04 4.574660596e+04 2.359606885e+04 0.12 9.376499019e+03 3.655592467e+04 1.838607716e+04 0.14 7.258677102e+03 2.772679479e+04 1.407770947e+04 0.16 5.758593668e+03 2.156741642e+04 1.105058273e+04 0.18 4.655968051e+03 1.710892959e+04 8.843455393e+03 0.20 3.821912846e+03 1.378853602e+04 7.187569158e+03 0.22 3.176458143e+03 1.125922001e+04 5.916753808e+03 0.24 2.667608571e+03 9.296679772e+03 4.923307045e+03 0.26 2.260241164e+03 7.750313485e+03 4.134698859e+03 0.28 1.929865989e+03 6.515807878e+03 3.500520679e+03 0.30 1.658945893e+03 5.519023716e+03 2.984805037e+03 0.32 1.434635152e+03 4.706114360e+03 2.561313488e+03 0.34 1.247340325e+03 4.037245226e+03 2.210540462e+03 0.36 1.089776011e+03 3.482477454e+03 1.917748333e+03 0.38 9.563285358e+02 3.018997568e+03 1.671643526e+03 0.40 8.426169164e+02 2.629209656e+03 1.463463951e+03 0.42 7.451835617e+02 2.299394952e+03 1.286336855e+03 0.44 6.612722806e+02 2.018753279e+03 1.134818936e+03 0.46 5.886662962e+02 1.778706944e+03 1.004561322e+03 0.48 5.255682815e+02 1.572388393e+03 8.920618301e+02 0.50 4.705103268e+02 1.394258389e+03 7.944795836e+02 0.52 4.222855551e+02 1.239818309e+03 7.094946938e+02 0.54 3.798956130e+02 1.105391186e+03 6.352009696e+02 0.56 3.425099646e+02 9.879535533e+02 5.700231031e+02 0.58 3.094340511e+02 8.850052186e+02 5.126521558e+02 0.60 2.800841814e+02 7.944676587e+02 4.619949008e+02 0.62 2.539675818e+02 7.146041777e+02 4.171338644e+02 0.64 2.306664368e+02 6.439567344e+02 3.772955625e+02 0.66 2.098250414e+02 5.812956460e+02 3.418250837e+02 0.68 1.911393973e+02 5.255793163e+02 3.101656352e+02 0.70 1.743487496e+02 4.759218137e+02 2.818419858e+02 0.72 1.592286619e+02 4.315666313e+02 2.564469973e+02 0.74 1.455853151e+02 3.918653457e+02 2.336306177e+02 0.76 1.332507967e+02 3.562601758e+02 2.130908532e+02 0.78 1.220791938e+02 3.242696664e+02 1.945663213e+02 0.80 1.119433387e+02 2.954768829e+02 1.778300771e+02 0.82 1.027320890e+02 2.695196372e+02 1.626844822e+02 0.84 9.434804430e+01 2.460823621e+02 1.489569207e+02 0.86 8.670562465e+01 2.248893297e+02 1.364962110e+02 0.88 7.972944676e+01 2.056989701e+02 1.251695901e+02 0.90 7.335294561e+01 1.882990944e+02 1.148601721e+02 0.92 6.751720268e+01 1.725028637e+02 1.054647973e+02 0.94 6.216994951e+01 1.581453765e+02 9.689220659e+01 0.96 5.726471598e+01 1.450807695e+02 8.906148741e+01 0.98 5.276010028e+01 1.331797463e+02 8.190074588e+01 1.00 4.861914130e+01 1.223274644e+02 7.534596957e+01 1.02 4.481405049e+01 1.123262798e+02 6.928772157e+01 1.04 4.131901124e+01 1.030228137e+02 6.364011662e+01 1.06 3.810543063e+01 9.437892547e+01 5.838032387e+01 1.08 3.514764214e+01 8.635735448e+01 5.348626283e+01 1.10 3.242257939e+01 7.892185664e+01 4.893663909e+01 1.12 2.990948919e+01 7.203731663e+01 4.471097041e+01 1.14 2.758967872e+01 6.566983779e+01 4.078960468e+01 1.16 2.544629262e+01 5.978681173e+01 3.715373059e+01 1.18 2.346411575e+01 5.435696968e+01 3.378538170e+01 1.20 2.162939898e+01 4.935041729e+01 3.066743473e+01 1.22 1.992970476e+01 4.473865466e+01 2.778360277e+01 1.24 1.835377041e+01 4.049458342e+01 2.511842401e+01 1.26 1.689138672e+01 3.659250234e+01 2.265724668e+01 1.28 1.553329016e+01 3.300809303e+01 2.038621077e+01 1.30 1.427106696e+01 2.971839729e+01 1.829222698e+01 1.32 1.309706779e+01 2.670178713e+01 1.636295353e+01 1.34 1.200433171e+01 2.393792902e+01 1.458677108e+01 1.36 1.098651825e+01 2.140774323e+01 1.295275641e+01 1.38 1.003784681e+01 1.909335931e+01 1.145065500e+01 1.40 9.153042487e+00 1.697806876e+01 1.007085293e+01 1.42 8.327287568e+00 1.504627548e+01 8.804348393e+00 1.44 7.556178050e+00 1.328344486e+01 7.642723111e+00 1.46 6.835684692e+00 1.167605206e+01 6.578113727e+00 1.48 6.162118016e+00 1.021153017e+01 5.603183546e+00 1.50 5.532096876e+00 8.878218419e+00 4.711094673e+00 1.52 4.942520167e+00 7.665311200e+00 3.895480724e+00 1.54 4.390541367e+00 6.562807966e+00 3.150420228e+00 1.56 3.873545577e+00 5.561464404e+00 2.470410798e+00 1.58 3.389128820e+00 4.652745082e+00 1.850344160e+00 1.60 2.935079333e+00 3.828777744e+00 1.285482100e+00 1.62 2.509360668e+00 3.082309392e+00 7.714333550e-01 1.64 2.110096393e+00 2.406664250e+00 3.041314939e-01 1.66 1.735556240e+00 1.795703679e+00 -1.201861987e-01 1.68 1.384143544e+00 1.243788082e+00 -5.049988312e-01 1.70 1.054383852e+00 7.457408072e-01 -8.535210055e-01 1.72 7.449145681e-01 2.968140510e-01 -1.168720918e+00 1.74 4.544755479e-01 -1.073432717e-01 -1.453337475e+00 1.76 1.819005334e-01 -4.707157229e-01 -1.709896451e+00 1.78 -7.389064290e-02 -7.969496539e-01 -1.940725703e+00 1.80 -3.138991673e-01 -1.089379695e+00 -2.147969476e+00 1.82 -5.390537300e-01 -1.351053486e+00 -2.333601841e+00 1.84 -7.502164483e-01 -1.584754728e+00 -2.499439272e+00 1.86 -9.481882790e-01 -1.793024616e+00 -2.647152434e+00 1.88 -1.133713970e+00 -1.978181750e+00 -2.778277181e+00 1.90 -1.307486593e+00 -2.142340591e+00 -2.894224830e+00 1.92 -1.470151694e+00 -2.287428544e+00 -2.996291730e+00 1.94 -1.622311103e+00 -2.415201751e+00 -3.085668173e+00 1.96 -1.764526424e+00 -2.527259666e+00 -3.163446675e+00 1.98 -1.897322239e+00 -2.625058501e+00 -3.230629666e+00 2.00 -2.021189058e+00 -2.709923741e+00 -3.288136630e+00 2.02 -2.136586017e+00 -2.777628124e+00 -3.336810713e+00 2.04 -2.243943372e+00 -2.827464864e+00 -3.377424853e+00 2.06 -2.343664779e+00 -2.864587209e+00 -3.410687437e+00 2.08 -2.436129406e+00 -2.892651076e+00 -3.437247543e+00 2.10 -2.521693860e+00 -2.914158535e+00 -3.457699772e+00 2.12 -2.600693974e+00 -2.930745104e+00 -3.472588708e+00 2.14 -2.673446438e+00 -2.943416608e+00 -3.482413038e+00 2.16 -2.740250314e+00 -2.952741164e+00 -3.487629339e+00 2.18 -2.801388409e+00 -2.959001605e+00 -3.488655569e+00 2.20 -2.857128681e+00 -2.962313311e+00 -3.485874280e+00 2.22 -2.903376205e+00 -2.962712166e+00 -3.479799147e+00 2.24 -2.938219150e+00 -2.960217021e+00 -3.470779165e+00 2.26 -2.964576320e+00 -2.954870783e+00 -3.459008795e+00 2.28 -2.984663512e+00 -2.946763928e+00 -3.444750131e+00 2.30 -3.000120139e+00 -2.936043949e+00 -3.428289214e+00 2.32 -3.012120044e+00 -2.922913959e+00 -3.409904183e+00 2.34 -3.021467649e+00 -2.907623367e+00 -3.389843580e+00 2.36 -3.028680652e+00 -2.890453248e+00 -3.368313233e+00 2.38 -3.034060434e+00 -2.871698728e+00 -3.345470200e+00 2.40 -3.037751301e+00 -2.851650427e+00 -3.321422437e+00 2.42 -3.039789635e+00 -2.830576684e+00 -3.296232885e+00 2.44 -3.040143959e+00 -2.808708000e+00 -3.269926834e+00 2.46 -3.038746921e+00 -2.786224849e+00 -3.242501486e+00 2.48 -3.035520085e+00 -2.763249701e+00 -3.213936779e+00 2.50 -3.030392444e+00 -2.739843791e+00 -3.184206616e+00 2.52 -3.023313463e+00 -2.716008911e+00 -3.153289754e+00 2.54 -3.014261432e+00 -2.691694165e+00 -3.121179727e+00 2.56 -3.003247884e+00 -2.666807343e+00 -3.087893264e+00 2.58 -2.990318739e+00 -2.641230302e+00 -3.053476780e+00 2.60 -2.975552826e+00 -2.614837390e+00 -3.018010630e+00 2.62 -2.959058369e+00 -2.587515710e+00 -2.981610896e+00 2.64 -2.940967978e+00 -2.559185693e+00 -2.944428620e+00 2.66 -2.921432638e+00 -2.529820141e+00 -2.906646470e+00 2.68 -2.900615139e+00 -2.499459656e+00 -2.868472945e+00 2.70 -2.878683348e+00 -2.468222013e+00 -2.830134344e+00 2.72 -2.855803667e+00 -2.436302777e+00 -2.791864790e+00 2.74 -2.832134986e+00 -2.403964168e+00 -2.753894760e+00 2.76 -2.807823366e+00 -2.371508853e+00 -2.716438634e+00 2.78 -2.782997680e+00 -2.339235085e+00 -2.679681902e+00 2.80 -2.757766347e+00 -2.307369279e+00 -2.643768764e+00 2.82 -2.732215280e+00 -2.275985298e+00 -2.608790988e+00 2.84 -2.706407100e+00 -2.245048282e+00 -2.574778951e+00 2.86 -2.680381637e+00 -2.214519401e+00 -2.541695948e+00 2.88 -2.654157667e+00 -2.184366180e+00 -2.509436917e+00 2.90 -2.627735819e+00 -2.154561773e+00 -2.477832853e+00 2.92 -2.601102499e+00 -2.125084294e+00 -2.446662301e+00 2.94 -2.574234671e+00 -2.095916196e+00 -2.415671381e+00 2.96 -2.547105249e+00 -2.067043689e+00 -2.384603971e+00 2.98 -2.519688829e+00 -2.038456220e+00 -2.353243706e+00 3.00 -2.491967440e+00 -2.010145974e+00 -2.321469618e+00 3.02 -2.463935935e+00 -1.982107438e+00 -2.289315071e+00 3.04 -2.435606602e+00 -1.954336985e+00 -2.256907715e+00 3.06 -2.407012524e+00 -1.926832508e+00 -2.224365992e+00 3.08 -2.378209174e+00 -1.899593085e+00 -2.191790491e+00 3.10 -2.349273677e+00 -1.872618681e+00 -2.159265817e+00 3.12 -2.320301123e+00 -1.845909870e+00 -2.126862324e+00 3.14 -2.291397269e+00 -1.819467610e+00 -2.094637724e+00 3.16 -2.262666926e+00 -1.793293019e+00 -2.062638581e+00 3.18 -2.234197262e+00 -1.767387202e+00 -2.030901687e+00 3.20 -2.206035221e+00 -1.741751089e+00 -1.999455326e+00 3.22 -2.178163443e+00 -1.716385299e+00 -1.968320442e+00 3.24 -2.150526771e+00 -1.691290041e+00 -1.937511699e+00 3.26 -2.123076555e+00 -1.666465004e+00 -1.907038455e+00 3.28 -2.095774010e+00 -1.641909299e+00 -1.876905639e+00 3.30 -2.068589084e+00 -1.617621407e+00 -1.847114552e+00 3.32 -2.041499409e+00 -1.593599138e+00 -1.817663579e+00 3.34 -2.014489335e+00 -1.569839610e+00 -1.788548829e+00 3.36 -1.987549042e+00 -1.546339242e+00 -1.759764711e+00 3.38 -1.960673715e+00 -1.523093762e+00 -1.731304424e+00 3.40 -1.933862802e+00 -1.500098226e+00 -1.703160408e+00 3.42 -1.907119330e+00 -1.477347044e+00 -1.675324719e+00 3.44 -1.880449276e+00 -1.454834018e+00 -1.647789351e+00 3.46 -1.853861017e+00 -1.432552389e+00 -1.620546512e+00 3.48 -1.827364807e+00 -1.410494886e+00 -1.593588856e+00 3.50 -1.800972338e+00 -1.388653791e+00 -1.566909658e+00 3.52 -1.774696319e+00 -1.367021000e+00 -1.540502958e+00 3.54 -1.748550124e+00 -1.345588100e+00 -1.514363666e+00 3.56 -1.722547476e+00 -1.324346433e+00 -1.488487630e+00 3.58 -1.696702161e+00 -1.303287162e+00 -1.462871683e+00 3.60 -1.671027793e+00 -1.282401350e+00 -1.437513647e+00 3.62 -1.645537614e+00 -1.261680052e+00 -1.412412328e+00 3.64 -1.620244314e+00 -1.241114430e+00 -1.387567479e+00 3.66 -1.595159888e+00 -1.220695737e+00 -1.362979746e+00 3.68 -1.570295521e+00 -1.200415399e+00 -1.338650600e+00 3.70 -1.545661498e+00 -1.180265233e+00 -1.314582245e+00 3.72 -1.521267133e+00 -1.160237399e+00 -1.290777527e+00 3.74 -1.497120724e+00 -1.140324330e+00 -1.267239830e+00 3.76 -1.473229520e+00 -1.120519235e+00 -1.243972973e+00 3.78 -1.449599708e+00 -1.100815619e+00 -1.220981104e+00 3.80 -1.426236418e+00 -1.081207681e+00 -1.198268509e+00 3.82 -1.403143732e+00 -1.061690455e+00 -1.175839534e+00 3.84 -1.380324711e+00 -1.042259260e+00 -1.153698547e+00 3.86 -1.357781431e+00 -1.022910821e+00 -1.131849693e+00 3.88 -1.335515029e+00 -1.003641791e+00 -1.110296736e+00 3.90 -1.313525750e+00 -9.844506673e-01 -1.089043231e+00 3.92 -1.291813001e+00 -9.653356248e-01 -1.068092058e+00 3.94 -1.270375397e+00 -9.462968904e-01 -1.047445480e+00 3.96 -1.249210830e+00 -9.273344938e-01 -1.027105312e+00 3.98 -1.228316556e+00 -9.084498855e-01 -1.007072131e+00 4.00 -1.207689260e+00 -8.896458376e-01 -9.873462954e-01 4.02 -1.187325042e+00 -8.709241882e-01 -9.679265086e-01 4.04 -1.167219534e+00 -8.522905041e-01 -9.488113867e-01 4.06 -1.147368065e+00 -8.337481520e-01 -9.299975691e-01 4.08 -1.127765507e+00 -8.153024231e-01 -9.114818659e-01 4.10 -1.108406425e+00 -7.969618370e-01 -8.932586858e-01 4.12 -1.089285336e+00 -7.787304714e-01 -8.753230093e-01 4.14 -1.070396279e+00 -7.606161769e-01 -8.576672089e-01 4.16 -1.051733402e+00 -7.426305781e-01 -8.402839777e-01 4.18 -1.033290619e+00 -7.247787175e-01 -8.231647478e-01 4.20 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