# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2019--Kavousi-S-Novak-B-R-Baskes-M-I-et-al--Ni-Ti # implementation = 2019--Kavousi-S--Ni-Ti--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 Ti Ti Ni Ti Ni Ni 0.02 2.912821134e+02 2.154364792e+02 1.145304643e+03 0.04 2.784420597e+02 2.114960315e+02 1.078641366e+03 0.06 2.663218718e+02 2.072180991e+02 1.015723571e+03 0.08 2.548559311e+02 2.026657046e+02 9.563464640e+02 0.10 2.439872802e+02 1.978935739e+02 9.003161893e+02 0.12 2.336663279e+02 1.929492830e+02 8.474492523e+02 0.14 2.238497527e+02 1.878742271e+02 7.975719800e+02 0.16 2.144995729e+02 1.827044455e+02 7.505200066e+02 0.18 2.055823586e+02 1.774713229e+02 7.061377835e+02 0.20 1.970685651e+02 1.722021871e+02 6.642781190e+02 0.22 1.889319668e+02 1.669208213e+02 6.248017372e+02 0.24 1.811491786e+02 1.616479029e+02 5.875768621e+02 0.26 1.736992508e+02 1.564013809e+02 5.524788235e+02 0.28 1.665633250e+02 1.511968023e+02 5.193896812e+02 0.30 1.597243434e+02 1.460475937e+02 4.881978704e+02 0.32 1.531668024e+02 1.409653058e+02 4.587978651e+02 0.34 1.468765431e+02 1.359598274e+02 4.310898580e+02 0.36 1.408405748e+02 1.310395715e+02 4.049794584e+02 0.38 1.350469244e+02 1.262116379e+02 3.803774048e+02 0.40 1.294845087e+02 1.214819580e+02 3.571992924e+02 0.42 1.241430264e+02 1.168554205e+02 3.353653154e+02 0.44 1.190128654e+02 1.123359842e+02 3.148000224e+02 0.46 1.140850251e+02 1.079267770e+02 2.954320841e+02 0.48 1.093510487e+02 1.036301853e+02 2.771940739e+02 0.50 1.048029666e+02 9.944793282e+01 2.600222593e+02 0.52 1.004332475e+02 9.538115188e+01 2.438564045e+02 0.54 9.623475584e+01 9.143044768e+01 2.286395835e+02 0.56 9.220071655e+01 8.759595619e+01 2.143180023e+02 0.58 8.832468341e+01 8.387739681e+01 2.008408310e+02 0.60 8.460051225e+01 8.027412035e+01 1.881600450e+02 0.62 8.102233759e+01 7.678515311e+01 1.762302733e+02 0.64 7.758455223e+01 7.340923717e+01 1.650086564e+02 0.66 7.428178934e+01 7.014486782e+01 1.544547102e+02 0.68 7.110890679e+01 6.699032812e+01 1.445301980e+02 0.70 6.806097318e+01 6.394372094e+01 1.351990090e+02 0.72 6.513325551e+01 6.100299887e+01 1.264270430e+02 0.74 6.232120810e+01 5.816599196e+01 1.181821014e+02 0.76 5.962046265e+01 5.543043352e+01 1.104337842e+02 0.78 5.702681925e+01 5.279398392e+01 1.031533916e+02 0.80 5.453623819e+01 5.025425253e+01 9.631383220e+01 0.82 5.214483252e+01 4.780881765e+01 8.988953457e+01 0.84 4.984886115e+01 4.545524438e+01 8.385636456e+01 0.86 4.764472253e+01 4.319110037e+01 7.819154671e+01 0.88 4.552894871e+01 4.101396937e+01 7.287358970e+01 0.90 4.349819992e+01 3.892146235e+01 6.788221592e+01 0.92 4.154925935e+01 3.691122636e+01 6.319829489e+01 0.94 3.967902837e+01 3.498095085e+01 5.880378003e+01 0.96 3.788452193e+01 3.312837170e+01 5.468164893e+01 0.98 3.616286424e+01 3.135127289e+01 5.081584695e+01 1.00 3.451128469e+01 2.964748617e+01 4.719123355e+01 1.02 3.292711393e+01 2.801488884e+01 4.379353182e+01 1.04 3.140778013e+01 2.645140016e+01 4.060928058e+01 1.06 2.995080547e+01 2.495497661e+01 3.762578899e+01 1.08 2.855380268e+01 2.352360666e+01 3.483109387e+01 1.10 2.721447182e+01 2.215530538e+01 3.221391902e+01 1.12 2.593059710e+01 2.084810941e+01 2.976363699e+01 1.14 2.470004391e+01 1.960007268e+01 2.747023284e+01 1.16 2.352075592e+01 1.840926311e+01 2.532426982e+01 1.18 2.239075223e+01 1.727376069e+01 2.331685700e+01 1.20 2.130812480e+01 1.619165685e+01 2.143961868e+01 1.22 2.027103574e+01 1.516105527e+01 1.968466537e+01 1.24 1.927771490e+01 1.418007383e+01 1.804456646e+01 1.26 1.832645743e+01 1.324684773e+01 1.651232437e+01 1.28 1.741562148e+01 1.235953338e+01 1.508135006e+01 1.30 1.654362592e+01 1.151631275e+01 1.374543998e+01 1.32 1.570894824e+01 1.071539809e+01 1.249875423e+01 1.34 1.491012241e+01 9.955036469e+00 1.133579591e+01 1.36 1.414573688e+01 9.233514201e+00 1.025139170e+01 1.38 1.341443268e+01 8.549160744e+00 9.240673424e+00 1.40 1.271490148e+01 7.900352085e+00 8.299060659e+00 1.42 1.204588382e+01 7.285513479e+00 7.422244361e+00 1.44 1.140616733e+01 6.703121504e+00 6.606171320e+00 1.46 1.079458510e+01 6.151705488e+00 5.847029546e+00 1.48 1.021001397e+01 5.629848297e+00 5.141234445e+00 1.50 9.651373023e+00 5.136186565e+00 4.485415745e+00 1.52 9.117622030e+00 4.669410448e+00 3.876405201e+00 1.54 8.607759997e+00 4.228262965e+00 3.311224943e+00 1.56 8.120823743e+00 3.811538996e+00 2.787076487e+00 1.58 7.655886540e+00 3.418084045e+00 2.301330389e+00 1.60 7.212056790e+00 3.046792784e+00 1.851516435e+00 1.62 6.788476752e+00 2.696607483e+00 1.435314411e+00 1.64 6.384321315e+00 2.366516351e+00 1.050545396e+00 1.66 5.998796813e+00 2.055551821e+00 6.951635112e-01 1.68 5.631139876e+00 1.762788835e+00 3.672481706e-01 1.70 5.280616333e+00 1.487343139e+00 6.499675218e-02 1.72 4.946520140e+00 1.228369600e+00 -2.132823288e-01 1.74 4.628172358e+00 9.850605731e-01 -4.691761287e-01 1.76 4.324920156e+00 7.566443254e-01 -7.041733400e-01 1.78 4.036135858e+00 5.423835046e-01 -9.196701019e-01 1.80 3.761216016e+00 3.415736826e-01 -1.116975466e+00 1.82 3.499580526e+00 1.535419502e-01 -1.297316577e+00 1.84 3.250671761e+00 -2.235442248e-02 -1.461843540e+00 1.86 3.013953748e+00 -1.867292643e-01 -1.611634015e+00 1.88 2.788911367e+00 -3.401687307e-01 -1.747697558e+00 1.90 2.575049581e+00 -4.832324687e-01 -1.870979703e+00 1.92 2.371892692e+00 -6.164547348e-01 -1.982365816e+00 1.94 2.178983623e+00 -7.403454638e-01 -2.082684730e+00 1.96 1.995883231e+00 -8.553912868e-01 -2.172712164e+00 1.98 1.822169635e+00 -9.620565105e-01 -2.253173952e+00 2.00 1.657437575e+00 -1.060784053e+00 -2.324749087e+00 2.02 1.501297796e+00 -1.151996339e+00 -2.388072578e+00 2.04 1.353376444e+00 -1.236096160e+00 -2.443738153e+00 2.06 1.213314494e+00 -1.313467502e+00 -2.492300801e+00 2.08 1.080767196e+00 -1.384476335e+00 -2.534279160e+00 2.10 9.554035350e-01 -1.449471373e+00 -2.570157776e+00 2.12 8.369057172e-01 -1.508784808e+00 -2.600389220e+00 2.14 7.249686735e-01 -1.562733010e+00 -2.625396083e+00 2.16 6.192995780e-01 -1.611617201e+00 -2.645572856e+00 2.18 5.196173871e-01 -1.655724106e+00 -2.661287697e+00 2.20 4.256523936e-01 -1.695326578e+00 -2.672884088e+00 2.22 3.371457965e-01 -1.730684196e+00 -2.680682404e+00 2.24 2.538492890e-01 -1.762043838e+00 -2.684981374e+00 2.26 1.755246579e-01 -1.789640245e+00 -2.686059466e+00 2.28 1.019434002e-01 -1.813696546e+00 -2.684176184e+00 2.30 3.288635360e-02 -1.834424772e+00 -2.679573281e+00 2.32 -3.185666203e-02 -1.852026350e+00 -2.672475910e+00 2.34 -9.248718692e-02 -1.866692577e+00 -2.663093693e+00 2.36 -1.491984529e-01 -1.878605072e+00 -2.651621730e+00 2.38 -2.021757031e-01 -1.887936212e+00 -2.638241548e+00 2.40 -2.515964982e-01 -1.894849556e+00 -2.623121984e+00 2.42 -2.976310135e-01 -1.899500240e+00 -2.606420021e+00 2.44 -3.404423236e-01 -1.902035370e+00 -2.588281569e+00 2.46 -3.801866772e-01 -1.902594389e+00 -2.568842194e+00 2.48 -4.170137615e-01 -1.901309433e+00 -2.548227805e+00 2.50 -4.510669576e-01 -1.898305672e+00 -2.526555297e+00 2.52 -4.824835850e-01 -1.893701634e+00 -2.503933152e+00 2.54 -5.113951390e-01 -1.887609525e+00 -2.480462006e+00 2.56 -5.379275174e-01 -1.880135520e+00 -2.456235170e+00 2.58 -5.622012399e-01 -1.871380057e+00 -2.431339130e+00 2.60 -5.843316595e-01 -1.861438107e+00 -2.405854005e+00 2.62 -6.044291648e-01 -1.850399443e+00 -2.379853983e+00 2.64 -6.225993765e-01 -1.838348884e+00 -2.353407723e+00 2.66 -6.389433353e-01 -1.825366546e+00 -2.326578732e+00 2.68 -6.535576827e-01 -1.811528062e+00 -2.299425719e+00 2.70 -6.665348363e-01 -1.796904808e+00 -2.272002928e+00 2.72 -6.779631573e-01 -1.781564116e+00 -2.244360443e+00 2.74 -6.879271120e-01 -1.765569468e+00 -2.216544477e+00 2.76 -6.965074276e-01 -1.748980694e+00 -2.188597641e+00 2.78 -7.037812419e-01 -1.731854152e+00 -2.160559196e+00 2.80 -7.098222472e-01 -1.714242906e+00 -2.132465286e+00 2.82 -7.147008292e-01 -1.696196891e+00 -2.104349159e+00 2.84 -7.184842001e-01 -1.677763074e+00 -2.076241367e+00 2.86 -7.212365268e-01 -1.658985604e+00 -2.048169962e+00 2.88 -7.230190551e-01 -1.639905961e+00 -2.020160668e+00 2.90 -7.238902275e-01 -1.620563090e+00 -1.992237049e+00 2.92 -7.239057981e-01 -1.600993536e+00 -1.964420663e+00 2.94 -7.231189424e-01 -1.581231568e+00 -1.936731208e+00 2.96 -7.215803627e-01 -1.561309299e+00 -1.909186648e+00 2.98 -7.193383901e-01 -1.541256801e+00 -1.881803348e+00 3.00 -7.164390820e-01 -1.521102211e+00 -1.854596182e+00 3.02 -7.129263162e-01 -1.500871837e+00 -1.827578645e+00 3.04 -7.088418815e-01 -1.480590256e+00 -1.800762953e+00 3.06 -7.042255640e-01 -1.460280405e+00 -1.774160135e+00 3.08 -6.991152313e-01 -1.439963672e+00 -1.747780124e+00 3.10 -6.935469125e-01 -1.419659983e+00 -1.721631830e+00 3.12 -6.875548755e-01 -1.399387875e+00 -1.695723226e+00 3.14 -6.811717010e-01 -1.379164581e+00 -1.670061408e+00 3.16 -6.744283540e-01 -1.359006097e+00 -1.644652668e+00 3.18 -6.673542525e-01 -1.338927252e+00 -1.619502548e+00 3.20 -6.599773330e-01 -1.318941775e+00 -1.594615901e+00 3.22 -6.523241139e-01 -1.299062357e+00 -1.569996941e+00 3.24 -6.444197563e-01 -1.279300707e+00 -1.545649292e+00 3.26 -6.362881228e-01 -1.259667613e+00 -1.521576032e+00 3.28 -6.279518327e-01 -1.240172991e+00 -1.497779736e+00 3.30 -6.194323170e-01 -1.220825936e+00 -1.474262514e+00 3.32 -6.107498692e-01 -1.201634773e+00 -1.451026049e+00 3.34 -6.019236957e-01 -1.182607097e+00 -1.428071627e+00 3.36 -5.929719629e-01 -1.163749822e+00 -1.405400171e+00 3.38 -5.839118438e-01 -1.145069216e+00 -1.383012267e+00 3.40 -5.747595613e-01 -1.126570943e+00 -1.360908195e+00 3.42 -5.655304307e-01 -1.108260099e+00 -1.339087949e+00 3.44 -5.562389003e-01 -1.090141245e+00 -1.317551261e+00 3.46 -5.468985904e-01 -1.072218443e+00 -1.296297626e+00 3.48 -5.375223304e-01 -1.054495282e+00 -1.275326316e+00 3.50 -5.281221946e-01 -1.036974913e+00 -1.254636404e+00 3.52 -5.187095370e-01 -1.019660072e+00 -1.234226774e+00 3.54 -5.092950238e-01 -1.002553107e+00 -1.214096144e+00 3.56 -4.998886653e-01 -9.856560068e-01 -1.194243077e+00 3.58 -4.904998462e-01 -9.689704191e-01 -1.174665993e+00 3.60 -4.811373548e-01 -9.524976755e-01 -1.155363185e+00 3.62 -4.718094105e-01 -9.362388119e-01 -1.136332826e+00 3.64 -4.625236913e-01 -9.201945878e-01 -1.117572986e+00 3.66 -4.532873586e-01 -9.043655056e-01 -1.099081634e+00 3.68 -4.441070824e-01 -8.887518273e-01 -1.080856656e+00 3.70 -4.349890646e-01 -8.733535920e-01 -1.062895855e+00 3.72 -4.259390617e-01 -8.581706309e-01 -1.045196966e+00 3.74 -4.169624063e-01 -8.432025823e-01 -1.027757656e+00 3.76 -4.080640280e-01 -8.284489054e-01 -1.010575538e+00 3.78 -3.992484732e-01 -8.139088935e-01 -9.936481729e-01 3.80 -3.905199239e-01 -7.995816864e-01 -9.769730769e-01 3.82 -3.818822162e-01 -7.854662817e-01 -9.605477256e-01 3.84 -3.733388578e-01 -7.715615462e-01 -9.443695598e-01 3.86 -3.648930444e-01 -7.578662258e-01 -9.284359900e-01 3.88 -3.565476757e-01 -7.443789554e-01 -9.127444006e-01 3.90 -3.483053710e-01 -7.310982682e-01 -8.972921537e-01 3.92 -3.401684836e-01 -7.180226036e-01 -8.820765927e-01 3.94 -3.321391148e-01 -7.051503161e-01 -8.670950461e-01 3.96 -3.242191274e-01 -6.924796822e-01 -8.523448301e-01 3.98 -3.164101585e-01 -6.800089081e-01 -8.378232516e-01 4.00 -3.087136316e-01 -6.677361356e-01 -8.235276111e-01 4.02 -3.011307685e-01 -6.556594492e-01 -8.094552051e-01 4.04 -2.936626005e-01 -6.437768813e-01 -7.956033282e-01 4.06 -2.863099789e-01 -6.320864182e-01 -7.819692753e-01 4.08 -2.790735854e-01 -6.205860048e-01 -7.685503439e-01 4.10 -2.719539420e-01 -6.092735497e-01 -7.553438353e-01 4.12 -2.649514200e-01 -5.981469300e-01 -7.423470569e-01 4.14 -2.580662492e-01 -5.872039947e-01 -7.295573234e-01 4.16 -2.512985263e-01 -5.764425696e-01 -7.169719583e-01 4.18 -2.446482231e-01 -5.658604604e-01 -7.045882954e-01 4.20 -2.381151940e-01 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