# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Mendelev-M-I--Ni-Ti # implementation = 2024--Mendelev-M-I--Ni-Ti--LAMMPS--ipr1 # composition = Ni3Ti # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2024-11-27 r A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 9.306609297e+03 nan nan 1.06 8.508543288e+03 nan nan 1.08 7.769749096e+03 nan nan 1.10 7.084968820e+03 nan nan 1.12 6.449497442e+03 nan nan 1.14 5.859092406e+03 nan nan 1.16 5.309886948e+03 8.385523487e+03 9.577441238e+03 1.18 4.798349232e+03 7.714400247e+03 8.845043282e+03 1.20 4.321293873e+03 7.088203532e+03 8.161752032e+03 1.22 3.875900755e+03 6.503368630e+03 7.523651530e+03 1.24 3.459624315e+03 5.956670933e+03 6.927120146e+03 1.26 3.070179070e+03 5.445178891e+03 6.368852856e+03 1.28 2.705522187e+03 4.966182055e+03 5.845853970e+03 1.30 2.363789445e+03 4.517172106e+03 5.355420071e+03 1.32 2.043252208e+03 4.095851967e+03 4.895092151e+03 1.34 1.742307510e+03 3.700118561e+03 4.462612591e+03 1.36 1.459497081e+03 3.328069425e+03 4.055905230e+03 1.38 1.193498182e+03 2.977984163e+03 3.673105898e+03 1.40 9.452767710e+02 2.648280855e+03 3.312533277e+03 1.42 7.396716999e+02 2.337494710e+03 2.972651858e+03 1.44 5.734154725e+02 2.044291751e+03 2.652062296e+03 1.46 4.361405867e+02 1.767477088e+03 2.349473804e+03 1.48 3.204076080e+02 1.505967963e+03 2.063677970e+03 1.50 2.274930456e+02 1.258775034e+03 1.793548842e+03 1.52 1.623750617e+02 1.024970700e+03 1.538033482e+03 1.54 1.170326442e+02 8.194790706e+02 1.296144991e+03 1.56 8.550446755e+01 6.517096016e+02 1.066974521e+03 1.58 6.355911537e+01 5.123777772e+02 8.598681670e+02 1.60 4.821359648e+01 3.946080765e+02 6.897195461e+02 1.62 3.738284400e+01 2.933515533e+02 5.481489318e+02 1.64 2.962210727e+01 2.139635029e+02 4.283724100e+02 1.66 2.394445247e+01 1.568910463e+02 3.253448417e+02 1.68 1.968278949e+01 1.159479808e+02 2.395175757e+02 1.70 1.638273504e+01 8.661328525e+01 1.766645468e+02 1.72 1.373367272e+01 6.558986910e+01 1.311008609e+02 1.74 1.152571379e+01 5.048624036e+01 9.813523766e+01 1.76 9.618216370e+00 3.958045176e+01 7.431000677e+01 1.78 7.916150291e+00 3.163930923e+01 5.708441045e+01 1.80 6.360463011e+00 2.578186271e+01 4.459555774e+01 1.82 4.918779927e+00 2.138159728e+01 3.547939823e+01 1.84 3.575781989e+00 1.799087957e+01 2.873947457e+01 1.86 2.326392516e+00 1.529289880e+01 2.366049327e+01 1.88 1.171178504e+00 1.306542984e+01 1.973832470e+01 1.90 1.066487707e-01 1.115464598e+01 1.662150166e+01 1.92 -8.674701440e-01 9.457794997e+00 1.406779827e+01 1.94 -1.747051140e+00 7.908711329e+00 1.191256919e+01 1.96 -2.530231701e+00 6.469408045e+00 1.004520347e+01 1.98 -3.217583507e+00 5.120741532e+00 8.391403612e+00 2.00 -3.811654209e+00 3.854977846e+00 6.902024532e+00 2.02 -4.316697568e+00 2.670963211e+00 5.546117981e+00 2.04 -4.737815301e+00 1.572762260e+00 4.307942550e+00 2.06 -5.082151074e+00 5.644542351e-01 3.178201660e+00 2.08 -5.358479309e+00 -3.524045379e-01 2.149714579e+00 2.10 -5.575232804e+00 -1.179339681e+00 1.216019199e+00 2.12 -5.740562197e+00 -1.923127597e+00 3.657130050e-01 2.14 -5.862874346e+00 -2.591301831e+00 -4.129428181e-01 2.16 -5.951145388e+00 -3.188612882e+00 -1.127800383e+00 2.18 -6.014252554e+00 -3.719909394e+00 -1.786550318e+00 2.20 -6.059426556e+00 -4.189931609e+00 -2.393831198e+00 2.22 -6.092159463e+00 -4.603156626e+00 -2.951627747e+00 2.24 -6.116202587e+00 -4.963702775e+00 -3.460483193e+00 2.26 -6.132220121e+00 -5.275309816e+00 -3.920610678e+00 2.28 -6.138625846e+00 -5.541395339e+00 -4.332532288e+00 2.30 -6.138598398e+00 -5.765172476e+00 -4.697213868e+00 2.32 -6.135595661e+00 -5.949792676e+00 -5.015948855e+00 2.34 -6.124992017e+00 -6.098397545e+00 -5.290484196e+00 2.36 -6.101196233e+00 -6.214052667e+00 -5.523144406e+00 2.38 -6.063053179e+00 -6.299858329e+00 -5.717022618e+00 2.40 -6.012990859e+00 -6.359197260e+00 -5.876203212e+00 2.42 -5.955724137e+00 -6.395818791e+00 -6.005879495e+00 2.44 -5.895363766e+00 -6.413341906e+00 -6.111150343e+00 2.46 -5.833772905e+00 -6.413943906e+00 -6.195932987e+00 2.48 -5.771064220e+00 -6.398320645e+00 -6.263202552e+00 2.50 -5.706269217e+00 -6.370576210e+00 -6.315235539e+00 2.52 -5.638265507e+00 -6.338130810e+00 -6.353423639e+00 2.54 -5.566772389e+00 -6.303564032e+00 -6.377113219e+00 2.56 -5.492707883e+00 -6.264041409e+00 -6.385862266e+00 2.58 -5.418386350e+00 -6.217531204e+00 -6.383207687e+00 2.60 -5.346651220e+00 -6.164138778e+00 -6.371908215e+00 2.62 -5.279133455e+00 -6.105596253e+00 -6.349203295e+00 2.64 -5.216291429e+00 -6.044496995e+00 -6.311390503e+00 2.66 -5.157818183e+00 -5.982858680e+00 -6.257722592e+00 2.68 -5.102938176e+00 -5.921587393e+00 -6.189965732e+00 2.70 -5.050600261e+00 -5.860723253e+00 -6.111654605e+00 2.72 -4.999634774e+00 -5.799680415e+00 -6.026957737e+00 2.74 -4.948947665e+00 -5.737574801e+00 -5.939424051e+00 2.76 -4.897635178e+00 -5.673734075e+00 -5.851920316e+00 2.78 -4.845006790e+00 -5.607788598e+00 -5.766967157e+00 2.80 -4.790593579e+00 -5.539619006e+00 -5.686757971e+00 2.82 -4.734155480e+00 -5.469376718e+00 -5.612368510e+00 2.84 -4.675655704e+00 -5.397421625e+00 -5.544030268e+00 2.86 -4.615205956e+00 -5.324171328e+00 -5.481441254e+00 2.88 -4.553035381e+00 -5.250096133e+00 -5.423934972e+00 2.90 -4.489453114e+00 -5.175762044e+00 -5.370630635e+00 2.92 -4.424811077e+00 -5.101895562e+00 -5.320533811e+00 2.94 -4.359473505e+00 -5.029472625e+00 -5.272565529e+00 2.96 -4.293793615e+00 -4.959769567e+00 -5.225642824e+00 2.98 -4.228096857e+00 -4.893813535e+00 -5.178779210e+00 3.00 -4.162669180e+00 -4.831923756e+00 -5.131162083e+00 3.02 -4.097746734e+00 -4.773856859e+00 -5.082169285e+00 3.04 -4.033490589e+00 -4.718993860e+00 -5.031375232e+00 3.06 -3.969953051e+00 -4.666513136e+00 -4.978563026e+00 3.08 -3.907077072e+00 -4.615526850e+00 -4.923706419e+00 3.10 -3.844711841e+00 -4.565190528e+00 -4.866941834e+00 3.12 -3.782632647e+00 -4.514785009e+00 -4.808526962e+00 3.14 -3.720569507e+00 -4.463767551e+00 -4.748785670e+00 3.16 -3.658286737e+00 -4.411781313e+00 -4.688068822e+00 3.18 -3.595646141e+00 -4.358615316e+00 -4.626722767e+00 3.20 -3.532619602e+00 -4.304181737e+00 -4.565063105e+00 3.22 -3.469285837e+00 -4.248504532e+00 -4.503354939e+00 3.24 -3.405797564e+00 -4.191701236e+00 -4.441800522e+00 3.26 -3.342331138e+00 -4.133958909e+00 -4.380534938e+00 3.28 -3.279070641e+00 -4.075505614e+00 -4.319630157e+00 3.30 -3.216201681e+00 -4.016578686e+00 -4.259107519e+00 3.32 -3.153905924e+00 -3.957391953e+00 -4.198958415e+00 3.34 -3.092356297e+00 -3.898139290e+00 -4.139172639e+00 3.36 -3.031712748e+00 -3.839042662e+00 -4.079773602e+00 3.38 -2.972118495e+00 -3.780342046e+00 -4.020859308e+00 3.40 -2.913697238e+00 -3.722271923e+00 -3.962647580e+00 3.42 -2.856551237e+00 -3.665042679e+00 -3.905475972e+00 3.44 -2.800760292e+00 -3.608827195e+00 -3.849616211e+00 3.46 -2.746381711e+00 -3.553752650e+00 -3.795208552e+00 3.48 -2.693450491e+00 -3.499895828e+00 -3.742304900e+00 3.50 -2.641977812e+00 -3.447279453e+00 -3.690882264e+00 3.52 -2.591950439e+00 -3.395875349e+00 -3.640845427e+00 3.54 -2.543331138e+00 -3.345612859e+00 -3.592049807e+00 3.56 -2.496059461e+00 -3.296390448e+00 -3.544323541e+00 3.58 -2.450052903e+00 -3.248089654e+00 -3.497485067e+00 3.60 -2.405208422e+00 -3.200590400e+00 -3.451356693e+00 3.62 -2.361404380e+00 -3.153786183e+00 -3.405774569e+00 3.64 -2.318502933e+00 -3.107590813e+00 -3.360595511e+00 3.66 -2.276352917e+00 -3.061937295e+00 -3.315701043e+00 3.68 -2.234793291e+00 -3.016780343e+00 -3.270999051e+00 3.70 -2.193657195e+00 -2.972091965e+00 -3.226423387e+00 3.72 -2.152776703e+00 -2.927843465e+00 -3.181931735e+00 3.74 -2.111988348e+00 -2.883997831e+00 -3.137502057e+00 3.76 -2.071139506e+00 -2.840510814e+00 -3.093127883e+00 3.78 -2.030095748e+00 -2.797332334e+00 -3.048812684e+00 3.80 -1.988749251e+00 -2.754407904e+00 -3.004563573e+00 3.82 -1.947028392e+00 -2.711680045e+00 -2.960384525e+00 3.84 -1.904908606e+00 -2.669089698e+00 -2.916271510e+00 3.86 -1.862422572e+00 -2.626577615e+00 -2.872224843e+00 3.88 -1.819668723e+00 -2.584085737e+00 -2.828259152e+00 3.90 -1.776824284e+00 -2.541558580e+00 -2.784399271e+00 3.92 -1.734161129e+00 -2.498944623e+00 -2.740675985e+00 3.94 -1.692048236e+00 -2.456197749e+00 -2.697122841e+00 3.96 -1.650823411e+00 -2.413278741e+00 -2.653774055e+00 3.98 -1.610686568e+00 -2.370156896e+00 -2.610663540e+00 4.00 -1.571720846e+00 -2.326811774e+00 -2.567824786e+00 4.02 -1.533920291e+00 -2.283235154e+00 -2.525286982e+00 4.04 -1.497212746e+00 -2.239433243e+00 -2.483068467e+00 4.06 -1.461480181e+00 -2.195429199e+00 -2.441176298e+00 4.08 -1.426576070e+00 -2.151266039e+00 -2.399607549e+00 4.10 -1.392339878e+00 -2.107010013e+00 -2.358351174e+00 4.12 -1.358608915e+00 -2.062754523e+00 -2.317390304e+00 4.14 -1.325227823e+00 -2.018624675e+00 -2.276704800e+00 4.16 -1.292055852e+00 -1.974782555e+00 -2.236273887e+00 4.18 -1.258972287e+00 -1.931424193e+00 -2.196078660e+00 4.20 -1.225880067e+00 -1.888722099e+00 -2.156104219e+00 4.22 -1.192707975e+00 -1.846789953e+00 -2.116341197e+00 4.24 -1.159411499e+00 -1.805691982e+00 -2.076786386e+00 4.26 -1.125972502e+00 -1.765452921e+00 -2.037442027e+00 4.28 -1.092398018e+00 -1.726065245e+00 -1.998311508e+00 4.30 -1.058718252e+00 -1.687496243e+00 -1.959394804e+00 4.32 -1.024983921e+00 -1.649694326e+00 -1.920687878e+00 4.34 -9.912631583e-01 -1.612594383e+00 -1.882182675e+00 4.36 -9.576380646e-01 -1.576122258e+00 -1.843867189e+00 4.38 -9.242009950e-01 -1.540198462e+00 -1.805725580e+00 4.40 -8.910507913e-01 -1.504741204e+00 -1.767738369e+00 4.42 -8.582891929e-01 -1.469668817e+00 -1.729882731e+00 4.44 -8.260173486e-01 -1.434901894e+00 -1.692132864e+00 4.46 -7.943313611e-01 -1.400366198e+00 -1.654460476e+00 4.48 -7.633211219e-01 -1.365994893e+00 -1.616835401e+00 4.50 -7.330659615e-01 -1.331729524e+00 -1.579226336e+00 4.52 -7.036316108e-01 -1.297520732e+00 -1.541601753e+00 4.54 -6.750727012e-01 -1.263328755e+00 -1.503930975e+00 4.56 -6.474232063e-01 -1.229123804e+00 -1.466185442e+00 4.58 -6.207072370e-01 -1.194886415e+00 -1.428340199e+00 4.60 -5.949264490e-01 -1.160607749e+00 -1.390375648e+00 4.62 -5.700784015e-01 -1.126290001e+00 -1.352279491e+00 4.64 -5.461091872e-01 -1.091946900e+00 -1.314049075e+00 4.66 -5.229703449e-01 -1.057604389e+00 -1.275693930e+00 4.68 -5.007939350e-01 -1.023301510e+00 -1.237238756e+00 4.70 -4.796816364e-01 -9.890915704e-01 -1.198726744e+00 4.72 -4.596707744e-01 -9.550435893e-01 -1.160223306e+00 4.74 -4.401603469e-01 -9.212441653e-01 -1.121820245e+00 4.76 -4.208915217e-01 -8.877996712e-01 -1.083640408e+00 4.78 -4.019368669e-01 -8.548387265e-01 -1.045842874e+00 4.80 -3.834195507e-01 -8.225159121e-01 -1.008628679e+00 4.82 -3.654844903e-01 -7.910103611e-01 -9.722413084e-01 4.84 -3.485743417e-01 -7.604887334e-01 -9.369101994e-01 4.86 -3.325906483e-01 -7.310691624e-01 -9.027974566e-01 4.88 -3.172493341e-01 -7.028230085e-01 -8.700037628e-01 4.90 -3.023575549e-01 -6.757860643e-01 -8.385795279e-01 4.92 -2.877941323e-01 -6.499591328e-01 -8.085335762e-01 4.94 -2.734901766e-01 -6.253189444e-01 -7.798406514e-01 4.96 -2.594130507e-01 -6.018218128e-01 -7.524510043e-01 4.98 -2.455516131e-01 -5.794031100e-01 -7.262926462e-01 5.00 -2.318774253e-01 -5.579937620e-01 -7.012825873e-01 5.02 -2.185433525e-01 -5.375101685e-01 -6.773243579e-01 5.04 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