# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2015--Ko-W-S-Grabowski-B-Neugebauer-J--Ni-Ti # implementation = 2015--Ko-W-S--Ni-Ti--LAMMPS--ipr2 # 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 Ni Ni Ni Ti Ti Ti 0.02 1.143790735e+03 3.089864318e+01 2.912821134e+02 0.04 1.077103629e+03 3.732359275e+01 2.784420597e+02 0.06 1.014161751e+03 4.284439728e+01 2.663218718e+02 0.08 9.547604653e+02 4.755400145e+01 2.548559311e+02 0.10 8.987060742e+02 5.153538478e+01 2.439872802e+02 0.12 8.458152469e+02 5.486277553e+01 2.336663279e+02 0.14 7.959144749e+02 5.760268481e+01 2.238497527e+02 0.16 7.488395570e+02 5.981479531e+01 2.144995729e+02 0.18 7.044351088e+02 6.155273061e+01 2.055823586e+02 0.20 6.625540999e+02 6.286472686e+01 1.970685651e+02 0.22 6.230574128e+02 6.379423042e+01 1.889319668e+02 0.24 5.858134249e+02 6.438043793e+01 1.811491786e+02 0.26 5.506976131e+02 6.465879485e+01 1.736992508e+02 0.28 5.175921765e+02 6.466146693e+01 1.665633250e+02 0.30 4.863856810e+02 6.441779234e+01 1.597243434e+02 0.32 4.569727211e+02 6.395471921e+01 1.531668024e+02 0.34 4.292535983e+02 6.329722611e+01 1.468765431e+02 0.36 4.031340185e+02 6.246871210e+01 1.408405748e+02 0.38 3.785248031e+02 6.149133532e+01 1.350469244e+02 0.40 3.553416159e+02 6.038626834e+01 1.294845087e+02 0.42 3.335047047e+02 5.917383377e+01 1.241430264e+02 0.44 3.129386560e+02 5.787348974e+01 1.190128654e+02 0.46 2.935721623e+02 5.650365179e+01 1.140850251e+02 0.48 2.753378029e+02 5.508137115e+01 1.093510487e+02 0.50 2.581718349e+02 5.362193052e+01 1.048029666e+02 0.52 2.420139963e+02 5.213845283e+01 1.004332475e+02 0.54 2.268073193e+02 5.064163224e+01 9.623475584e+01 0.56 2.124979533e+02 4.913967472e+01 9.220071655e+01 0.58 1.990349979e+02 4.763848186e+01 8.832468341e+01 0.60 1.863703447e+02 4.614204594e+01 8.460051225e+01 0.62 1.744585271e+02 4.465297012e+01 8.102233759e+01 0.64 1.632565793e+02 4.317300687e+01 7.758455223e+01 0.66 1.527239017e+02 4.170352237e+01 7.428178934e+01 0.68 1.428221339e+02 4.024583183e+01 7.110890679e+01 0.70 1.335150355e+02 3.880139299e+01 6.806097318e+01 0.72 1.247683716e+02 3.737187722e+01 6.513325551e+01 0.74 1.165498060e+02 3.595915331e+01 6.232120810e+01 0.76 1.088287991e+02 3.456522167e+01 5.962046265e+01 0.78 1.015765116e+02 3.319212967e+01 5.702681925e+01 0.80 9.476571344e+01 3.184188878e+01 5.453623819e+01 0.82 8.837069736e+01 3.051640531e+01 5.214483252e+01 0.84 8.236719705e+01 2.921742906e+01 4.984886115e+01 0.86 7.673230976e+01 2.794651977e+01 4.764472253e+01 0.88 7.144442277e+01 2.670502920e+01 4.552894871e+01 0.90 6.648314370e+01 2.549409530e+01 4.349819992e+01 0.92 6.182923468e+01 2.431464536e+01 4.154925935e+01 0.94 5.746454964e+01 2.316740521e+01 3.967902837e+01 0.96 5.337197504e+01 2.205291220e+01 3.788452193e+01 0.98 4.953537367e+01 2.097153028e+01 3.616286424e+01 1.00 4.593953120e+01 1.992346583e+01 3.451128469e+01 1.02 4.257010566e+01 1.890878363e+01 3.292711393e+01 1.04 3.941357951e+01 1.792742221e+01 3.140778013e+01 1.06 3.645721406e+01 1.697920840e+01 2.995080547e+01 1.08 3.368900644e+01 1.606387085e+01 2.855380268e+01 1.10 3.109764875e+01 1.518105249e+01 2.721447182e+01 1.12 2.867248922e+01 1.433032192e+01 2.593059710e+01 1.14 2.640349568e+01 1.351118365e+01 2.470004391e+01 1.16 2.428122066e+01 1.272308748e+01 2.352075592e+01 1.18 2.229676856e+01 1.196543685e+01 2.239075223e+01 1.20 2.044176447e+01 1.123759638e+01 2.130812480e+01 1.22 1.870832464e+01 1.053889866e+01 2.027103574e+01 1.24 1.708902864e+01 9.868650253e+00 1.927771490e+01 1.26 1.557689292e+01 9.226137146e+00 1.832645743e+01 1.28 1.416534586e+01 8.610629562e+00 1.741562148e+01 1.30 1.284820417e+01 8.021386273e+00 1.654362592e+01 1.32 1.161965063e+01 7.457658436e+00 1.570894824e+01 1.34 1.047421296e+01 6.918692998e+00 1.491012241e+01 1.36 9.406743963e+00 6.403735718e+00 1.414573688e+01 1.38 8.412402740e+00 5.912033845e+00 1.341443268e+01 1.40 7.486636922e+00 5.442838473e+00 1.271490148e+01 1.42 6.625165964e+00 4.995406621e+00 1.204588382e+01 1.44 5.823965311e+00 4.569003044e+00 1.140616733e+01 1.46 5.079251517e+00 4.162901824e+00 1.079458510e+01 1.48 4.387468188e+00 3.776387742e+00 1.021001397e+01 1.50 3.745272699e+00 3.408757464e+00 9.651373023e+00 1.52 3.149523724e+00 3.059320553e+00 9.117622030e+00 1.54 2.597269427e+00 2.727400328e+00 8.607759997e+00 1.56 2.085736348e+00 2.412334579e+00 8.120823743e+00 1.58 1.612318952e+00 2.113476163e+00 7.655886540e+00 1.60 1.174569732e+00 1.830193474e+00 7.212056790e+00 1.62 7.701899167e-01 1.561870820e+00 6.788476752e+00 1.64 3.970207147e-01 1.307908707e+00 6.384321315e+00 1.66 5.303503446e-02 1.067724031e+00 5.998796813e+00 1.68 -2.636702816e-01 8.407502085e-01 5.631139876e+00 1.70 -5.548817908e-01 6.264372293e-01 5.280616333e+00 1.72 -8.222763670e-01 4.242516556e-01 4.946520140e+00 1.74 -1.067427691e+00 2.336765682e-01 4.628172358e+00 1.76 -1.291812389e+00 5.421146334e-02 4.324920156e+00 1.78 -1.496815806e+00 -1.146278915e-01 4.036135858e+00 1.80 -1.683737429e+00 -2.733096351e-01 3.761216016e+00 1.82 -1.853796022e+00 -4.222860263e-01 3.499580526e+00 1.84 -2.008134442e+00 -5.619936834e-01 3.250671761e+00 1.86 -2.147824175e+00 -6.928538463e-01 3.013953748e+00 1.88 -2.273869620e+00 -8.152726630e-01 2.788911367e+00 1.90 -2.387212109e+00 -9.296414897e-01 2.575049581e+00 1.92 -2.488733698e+00 -1.036337207e+00 2.371892692e+00 1.94 -2.579260745e+00 -1.135722551e+00 2.178983623e+00 1.96 -2.659567257e+00 -1.228146448e+00 1.995883231e+00 1.98 -2.730378062e+00 -1.313944363e+00 1.822169635e+00 2.00 -2.792371788e+00 -1.393438649e+00 1.657437575e+00 2.02 -2.846183658e+00 -1.466938904e+00 1.501297796e+00 2.04 -2.892408137e+00 -1.534742332e+00 1.353376444e+00 2.06 -2.931601412e+00 -1.597134095e+00 1.213314494e+00 2.08 -2.964283724e+00 -1.654387680e+00 1.080767196e+00 2.10 -2.990941577e+00 -1.706765251e+00 9.554035350e-01 2.12 -3.012029797e+00 -1.754518008e+00 8.369057172e-01 2.14 -3.027973484e+00 -1.797886536e+00 7.249686735e-01 2.16 -3.039169845e+00 -1.837101159e+00 6.192995780e-01 2.18 -3.045989911e+00 -1.872382278e+00 5.196173871e-01 2.20 -3.048780162e+00 -1.903940714e+00 4.256523936e-01 2.22 -3.047864050e+00 -1.931978039e+00 3.371457965e-01 2.24 -3.043543429e+00 -1.956686906e+00 2.538492890e-01 2.26 -3.036099909e+00 -1.978251365e+00 1.755246579e-01 2.28 -3.025796117e+00 -1.996847182e+00 1.019434002e-01 2.30 -3.012876888e+00 -2.012642140e+00 3.288635360e-02 2.32 -2.997570390e+00 -2.025796346e+00 -3.185666203e-02 2.34 -2.980089171e+00 -2.036462515e+00 -9.248718692e-02 2.36 -2.960631147e+00 -2.044786263e+00 -1.491984529e-01 2.38 -2.939380537e+00 -2.050906376e+00 -2.021757031e-01 2.40 -2.916508727e+00 -2.054955084e+00 -2.515964982e-01 2.42 -2.892175097e+00 -2.057058323e+00 -2.976310135e-01 2.44 -2.866527788e+00 -2.057335985e+00 -3.404423236e-01 2.46 -2.839704424e+00 -2.055902169e+00 -3.801866772e-01 2.48 -2.811832793e+00 -2.052865415e+00 -4.170137615e-01 2.50 -2.783031480e+00 -2.048328939e+00 -4.510669576e-01 2.52 -2.753410471e+00 -2.042390853e+00 -4.824835850e-01 2.54 -2.723071708e+00 -2.035144382e+00 -5.113951390e-01 2.56 -2.692109620e+00 -2.026678077e+00 -5.379275174e-01 2.58 -2.660611616e+00 -2.017076007e+00 -5.622012399e-01 2.60 -2.628658546e+00 -2.006417965e+00 -5.843316595e-01 2.62 -2.596325138e+00 -1.994779648e+00 -6.044291648e-01 2.64 -2.563680405e+00 -1.982232838e+00 -6.225993765e-01 2.66 -2.530788024e+00 -1.968845580e+00 -6.389433353e-01 2.68 -2.497706699e+00 -1.954682347e+00 -6.535576827e-01 2.70 -2.464490492e+00 -1.939804204e+00 -6.665348363e-01 2.72 -2.431189139e+00 -1.924268960e+00 -6.779631573e-01 2.74 -2.397848344e+00 -1.908131318e+00 -6.879271120e-01 2.76 -2.364510054e+00 -1.891443020e+00 -6.965074276e-01 2.78 -2.331212718e+00 -1.874252986e+00 -7.037812419e-01 2.80 -2.297991530e+00 -1.856607442e+00 -7.098222472e-01 2.82 -2.264878649e+00 -1.838550051e+00 -7.147008292e-01 2.84 -2.231903418e+00 -1.820122032e+00 -7.184842001e-01 2.86 -2.199092556e+00 -1.801362279e+00 -7.212365268e-01 2.88 -2.166470349e+00 -1.782307471e+00 -7.230190551e-01 2.90 -2.134058814e+00 -1.762992182e+00 -7.238902275e-01 2.92 -2.101877871e+00 -1.743448980e+00 -7.239057981e-01 2.94 -2.069945486e+00 -1.723708529e+00 -7.231189424e-01 2.96 -2.038277817e+00 -1.703799680e+00 -7.215803627e-01 2.98 -2.006889342e+00 -1.683749565e+00 -7.193383901e-01 3.00 -1.975792985e+00 -1.663583679e+00 -7.164390820e-01 3.02 -1.945000231e+00 -1.643325964e+00 -7.129263162e-01 3.04 -1.914521231e+00 -1.622998887e+00 -7.088418815e-01 3.06 -1.884364903e+00 -1.602623519e+00 -7.042255640e-01 3.08 -1.854539026e+00 -1.582219600e+00 -6.991152313e-01 3.10 -1.825050327e+00 -1.561805614e+00 -6.935469125e-01 3.12 -1.795904559e+00 -1.541398849e+00 -6.875548755e-01 3.14 -1.767106582e+00 -1.521015464e+00 -6.811717010e-01 3.16 -1.738660428e+00 -1.500670545e+00 -6.744283540e-01 3.18 -1.710569370e+00 -1.480378165e+00 -6.673542525e-01 3.20 -1.682835982e+00 -1.460151433e+00 -6.599773330e-01 3.22 -1.655462194e+00 -1.440002552e+00 -6.523241139e-01 3.24 -1.628449347e+00 -1.419942863e+00 -6.444197563e-01 3.26 -1.601798240e+00 -1.399982894e+00 -6.362881228e-01 3.28 -1.575509180e+00 -1.380132401e+00 -6.279518327e-01 3.30 -1.549582018e+00 -1.360400418e+00 -6.194323170e-01 3.32 -1.524016193e+00 -1.340795288e+00 -6.107498692e-01 3.34 -1.498810765e+00 -1.321324708e+00 -6.019236957e-01 3.36 -1.473964452e+00 -1.301995760e+00 -5.929719629e-01 3.38 -1.449475661e+00 -1.282814953e+00 -5.839118438e-01 3.40 -1.425342514e+00 -1.263788245e+00 -5.747595613e-01 3.42 -1.401562879e+00 -1.244921086e+00 -5.655304307e-01 3.44 -1.378134392e+00 -1.226218439e+00 -5.562389003e-01 3.46 -1.355054481e+00 -1.207684810e+00 -5.468985904e-01 3.48 -1.332320388e+00 -1.189324277e+00 -5.375223304e-01 3.50 -1.309929189e+00 -1.171140515e+00 -5.281221946e-01 3.52 -1.287877809e+00 -1.153136815e+00 -5.187095369e-01 3.54 -1.266163043e+00 -1.135316113e+00 -5.092950237e-01 3.56 -1.244781569e+00 -1.117681008e+00 -4.998886651e-01 3.58 -1.223729964e+00 -1.100233784e+00 -4.904998460e-01 3.60 -1.203004714e+00 -1.082976427e+00 -4.811373545e-01 3.62 -1.182602232e+00 -1.065910645e+00 -4.718094102e-01 3.64 -1.162518862e+00 -1.049037887e+00 -4.625236908e-01 3.66 -1.142750893e+00 -1.032359353e+00 -4.532873579e-01 3.68 -1.123294571e+00 -1.015876017e+00 -4.441070814e-01 3.70 -1.104146102e+00 -9.995886373e-01 -4.349890632e-01 3.72 -1.085301663e+00 -9.834977712e-01 -4.259390598e-01 3.74 -1.066757410e+00 -9.676037879e-01 -4.169624038e-01 3.76 -1.048509482e+00 -9.519068808e-01 -4.080640246e-01 3.78 -1.030554010e+00 -9.364070794e-01 -3.992484686e-01 3.80 -1.012887120e+00 -9.211042600e-01 -3.905199177e-01 3.82 -9.955049393e-01 -9.059981563e-01 -3.818822080e-01 3.84 -9.784036005e-01 -8.910883685e-01 -3.733388469e-01 3.86 -9.615792463e-01 -8.763743733e-01 -3.648930300e-01 3.88 -9.450280326e-01 -8.618555322e-01 -3.565476569e-01 3.90 -9.287461323e-01 -8.475310994e-01 -3.483053465e-01 3.92 -9.127297380e-01 -8.334002299e-01 -3.401684518e-01 3.94 -8.969750648e-01 -8.194619866e-01 -3.321390738e-01 3.96 -8.814783531e-01 -8.057153470e-01 -3.242190748e-01 3.98 -8.662358704e-01 -7.921592098e-01 -3.164100913e-01 4.00 -8.512439136e-01 -7.787924007e-01 -3.087135462e-01 4.02 -8.364988105e-01 -7.656136784e-01 -3.011306605e-01 4.04 -8.219969212e-01 -7.526217396e-01 -2.936624645e-01 4.06 -8.077346401e-01 -7.398152241e-01 -2.863098084e-01 4.08 -7.937083963e-01 -7.271927198e-01 -2.790733727e-01 4.10 -7.799146552e-01 -7.147527666e-01 -2.719536777e-01 4.12 -7.663499190e-01 -7.024938610e-01 -2.649510930e-01 4.14 -7.530107280e-01 -6.904144600e-01 -2.580658462e-01 4.16 -7.398936604e-01 -6.785129843e-01 -2.512980316e-01 4.18 -7.269953338e-01 -6.667878223e-01 -2.446476183e-01 4.20 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