# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Maisel-S-B-Ko-W-S-Zhang-J-L-et-al--V-Ni-Ti # implementation = 2017--Maisel-S-B--V-Ni-Ti--LAMMPS--ipr1 # composition = TiV3 # 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 2022-05-24 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 2.454316496e+02 nan nan 0.92 2.314564821e+02 nan nan 0.94 2.181980680e+02 nan nan 0.96 2.056217082e+02 nan nan 0.98 1.936943235e+02 2.468144061e+02 nan 1.00 1.823843810e+02 2.337801578e+02 nan 1.02 1.716618234e+02 2.213667656e+02 2.249883179e+02 1.04 1.614980020e+02 2.095462510e+02 2.136000497e+02 1.06 1.518656124e+02 1.982918551e+02 2.027288060e+02 1.08 1.427386329e+02 1.875779871e+02 1.923524887e+02 1.10 1.340922658e+02 1.773801739e+02 1.824499094e+02 1.12 1.259028817e+02 1.676750129e+02 1.730007519e+02 1.14 1.181479657e+02 1.584401254e+02 1.639855378e+02 1.16 1.108060663e+02 1.496541137e+02 1.553855927e+02 1.18 1.038567466e+02 1.412965184e+02 1.471830139e+02 1.20 9.728053773e+01 1.333477785e+02 1.393606395e+02 1.22 9.105889422e+01 1.257891930e+02 1.319020183e+02 1.24 8.517415149e+01 1.186028835e+02 1.247913815e+02 1.26 7.960948530e+01 1.117717595e+02 1.180136150e+02 1.28 7.434887290e+01 1.052794840e+02 1.115542330e+02 1.30 6.937705601e+01 9.911044146e+01 1.053993527e+02 1.32 6.467950549e+01 9.324970657e+01 9.953566988e+01 1.34 6.024238755e+01 8.768301455e+01 9.395043551e+01 1.36 5.605253153e+01 8.239673268e+01 8.863143334e+01 1.38 5.209739916e+01 7.737783303e+01 8.356695821e+01 1.40 4.836505512e+01 7.261386635e+01 7.874579539e+01 1.42 4.484413905e+01 6.809293706e+01 7.415720065e+01 1.44 4.152383876e+01 6.380367928e+01 6.979088116e+01 1.46 3.839386468e+01 5.973523394e+01 6.563697711e+01 1.48 3.544442546e+01 5.587722680e+01 6.168604410e+01 1.50 3.266620473e+01 5.221974741e+01 5.792903622e+01 1.52 3.005033882e+01 4.875332902e+01 5.435728979e+01 1.54 2.758839562e+01 4.546892927e+01 5.096250776e+01 1.56 2.527235429e+01 4.235791174e+01 4.773674471e+01 1.58 2.309458598e+01 3.941202830e+01 4.467239250e+01 1.60 2.104783539e+01 3.662340220e+01 4.176216644e+01 1.62 1.912520321e+01 3.398451184e+01 3.899909202e+01 1.64 1.732012930e+01 3.148817530e+01 3.637649220e+01 1.66 1.562637670e+01 2.912753549e+01 3.388797520e+01 1.68 1.403801639e+01 2.689604597e+01 3.152742275e+01 1.70 1.254941266e+01 2.478745729e+01 2.928897884e+01 1.72 1.115520926e+01 2.279580402e+01 2.716703889e+01 1.74 9.850316104e+00 2.091539232e+01 2.515623943e+01 1.76 8.629896651e+00 1.914078793e+01 2.325144808e+01 1.78 7.489355819e+00 1.746680483e+01 2.144775404e+01 1.80 6.424328485e+00 1.588849430e+01 1.974045888e+01 1.82 5.430668511e+00 1.440113444e+01 1.812506777e+01 1.84 4.504438274e+00 1.300022020e+01 1.659728100e+01 1.86 3.641898685e+00 1.168145378e+01 1.515298591e+01 1.88 2.839499672e+00 1.044073548e+01 1.378824907e+01 1.90 2.093871101e+00 9.274154953e+00 1.249930882e+01 1.92 1.401814121e+00 8.177982767e+00 1.128256814e+01 1.94 7.602929141e-01 7.148662423e+00 1.013458774e+01 1.96 1.664268283e-01 6.182802657e+00 9.052079462e+00 1.98 -3.825171244e-01 5.277170099e+00 8.031899986e+00 2.00 -8.891314158e-01 4.428682231e+00 7.071044718e+00 2.02 -1.355874818e+00 3.634400679e+00 6.166641991e+00 2.04 -1.785078898e+00 2.891524762e+00 5.315947463e+00 2.06 -2.178954209e+00 2.197385351e+00 4.516338759e+00 2.08 -2.539596192e+00 1.549438975e+00 3.765310333e+00 2.10 -2.868990798e+00 9.452621872e-01 3.060468527e+00 2.12 -3.169019843e+00 3.825461827e-01 2.399526844e+00 2.14 -3.441466117e+00 -1.409083544e-01 1.780301412e+00 2.16 -3.688018248e+00 -6.271961828e-01 1.200706619e+00 2.18 -3.910275333e+00 -1.078312213e+00 6.587509543e-01 2.20 -4.109751358e+00 -1.496156015e+00 1.525329925e-01 2.22 -4.287879402e+00 -1.882536136e+00 -3.197624425e-01 2.24 -4.446015653e+00 -2.239174212e+00 -7.598679556e-01 2.26 -4.585443225e+00 -2.567708919e+00 -1.169437116e+00 2.28 -4.707375803e+00 -2.869699739e+00 -1.550047843e+00 2.30 -4.812961118e+00 -3.146630563e+00 -1.903205644e+00 2.32 -4.903284256e+00 -3.399913143e+00 -2.230346737e+00 2.34 -4.979370813e+00 -3.630890385e+00 -2.532841026e+00 2.36 -5.042189901e+00 -3.840839497e+00 -2.811994964e+00 2.38 -5.092657012e+00 -4.030975008e+00 -3.069054297e+00 2.40 -5.131636738e+00 -4.202451644e+00 -3.305206686e+00 2.42 -5.159945363e+00 -4.356367084e+00 -3.521584232e+00 2.44 -5.178353324e+00 -4.493764594e+00 -3.719265887e+00 2.46 -5.187587553e+00 -4.615635543e+00 -3.899279768e+00 2.48 -5.188333704e+00 -4.722921810e+00 -4.062605376e+00 2.50 -5.181238265e+00 -4.816518085e+00 -4.210175720e+00 2.52 -5.166910577e+00 -4.897274069e+00 -4.342879353e+00 2.54 -5.145924748e+00 -4.965996581e+00 -4.461562325e+00 2.56 -5.118821480e+00 -5.023451560e+00 -4.567030047e+00 2.58 -5.086109808e+00 -5.070365998e+00 -4.660049088e+00 2.60 -5.048268760e+00 -5.107429772e+00 -4.741348889e+00 2.62 -5.005748934e+00 -5.135297402e+00 -4.811623402e+00 2.64 -4.958974003e+00 -5.154589734e+00 -4.871532670e+00 2.66 -4.908342152e+00 -5.165895546e+00 -4.921704333e+00 2.68 -4.854227443e+00 -5.169773085e+00 -4.962735068e+00 2.70 -4.796981111e+00 -5.166751536e+00 -4.995191977e+00 2.72 -4.736932809e+00 -5.157332428e+00 -5.019613907e+00 2.74 -4.674387182e+00 -5.141990978e+00 -5.036512722e+00 2.76 -4.609598068e+00 -5.121177377e+00 -5.046374509e+00 2.78 -4.542885529e+00 -5.095318018e+00 -5.049660750e+00 2.80 -4.474537563e+00 -5.064816673e+00 -5.046809425e+00 2.82 -4.404751306e+00 -5.030055615e+00 -5.038236081e+00 2.84 -4.333748684e+00 -4.991396694e+00 -5.024334848e+00 2.86 -4.261678910e+00 -4.949182360e+00 -5.005479417e+00 2.88 -4.188602847e+00 -4.903736647e+00 -4.982023969e+00 2.90 -4.115112036e+00 -4.855366108e+00 -4.954304068e+00 2.92 -4.041218951e+00 -4.804360702e+00 -4.922637514e+00 2.94 -3.967024535e+00 -4.750994649e+00 -4.887325162e+00 2.96 -3.892676938e+00 -4.695527232e+00 -4.848651697e+00 2.98 -3.818314304e+00 -4.638203566e+00 -4.806886384e+00 3.00 -3.744065386e+00 -4.579255315e+00 -4.762283779e+00 3.02 -3.670050124e+00 -4.518900342e+00 -4.715084412e+00 3.04 -3.596380189e+00 -4.457332960e+00 -4.665515438e+00 3.06 -3.523159495e+00 -4.394745004e+00 -4.613791260e+00 3.08 -3.450484679e+00 -4.331370450e+00 -4.560114123e+00 3.10 -3.378445538e+00 -4.267350747e+00 -4.504674685e+00 3.12 -3.307125435e+00 -4.202848944e+00 -4.447652553e+00 3.14 -3.236601667e+00 -4.138019072e+00 -4.389216810e+00 3.16 -3.166945785e+00 -4.073005836e+00 -4.329526506e+00 3.18 -3.098223878e+00 -4.007944880e+00 -4.268731131e+00 3.20 -3.030496803e+00 -3.942963003e+00 -4.206971068e+00 3.22 -2.963820362e+00 -3.878178291e+00 -4.144378027e+00 3.24 -2.898245429e+00 -3.813700185e+00 -4.081075455e+00 3.26 -2.833818004e+00 -3.749629484e+00 -4.017178934e+00 3.28 -2.770579216e+00 -3.686058274e+00 -3.952796558e+00 3.30 -2.708565238e+00 -3.623069789e+00 -3.888029301e+00 3.32 -2.647807142e+00 -3.560738218e+00 -3.822971358e+00 3.34 -2.588330667e+00 -3.499128473e+00 -3.757710490e+00 3.36 -2.530155913e+00 -3.438295916e+00 -3.692328340e+00 3.38 -2.473296962e+00 -3.378286095e+00 -3.626900753e+00 3.40 -2.417761425e+00 -3.319134492e+00 -3.561498079e+00 3.42 -2.363549936e+00 -3.260866343e+00 -3.496185471e+00 3.44 -2.310655604e+00 -3.203496545e+00 -3.431023176e+00 3.46 -2.259063449e+00 -3.147029711e+00 -3.366066827e+00 3.48 -2.208749863e+00 -3.091460406e+00 -3.301352950e+00 3.50 -2.159682112e+00 -3.036773609e+00 -3.236738228e+00 3.52 -2.111817968e+00 -2.982945424e+00 -3.172396428e+00 3.54 -2.065105487e+00 -2.929944075e+00 -3.109601039e+00 3.56 -2.019483016e+00 -2.877731168e+00 -3.048153006e+00 3.58 -1.974879494e+00 -2.826263221e+00 -2.987265756e+00 3.60 -1.931215082e+00 -2.775493414e+00 -2.926972959e+00 3.62 -1.888402202e+00 -2.725373489e+00 -2.867305321e+00 3.64 -1.846346991e+00 -2.675855740e+00 -2.808290746e+00 3.66 -1.804951197e+00 -2.626894966e+00 -2.749954498e+00 3.68 -1.764114485e+00 -2.578450309e+00 -2.692319341e+00 3.70 -1.723737116e+00 -2.530486856e+00 -2.635405687e+00 3.72 -1.683722888e+00 -2.482976917e+00 -2.579231726e+00 3.74 -1.643982249e+00 -2.435900908e+00 -2.523813558e+00 3.76 -1.604435389e+00 -2.389247781e+00 -2.469165312e+00 3.78 -1.565015189e+00 -2.343015001e+00 -2.415299261e+00 3.80 -1.525669811e+00 -2.297208058e+00 -2.362225938e+00 3.82 -1.486364785e+00 -2.251839581e+00 -2.309954234e+00 3.84 -1.447084441e+00 -2.206928107e+00 -2.258491504e+00 3.86 -1.407832580e+00 -2.162496588e+00 -2.207843657e+00 3.88 -1.368632329e+00 -2.118570750e+00 -2.158015249e+00 3.90 -1.329525160e+00 -2.075177372e+00 -2.109009570e+00 3.92 -1.290569143e+00 -2.032342616e+00 -2.060828720e+00 3.94 -1.251836514e+00 -1.990090466e+00 -2.013473694e+00 3.96 -1.213410706e+00 -1.948441367e+00 -1.966944448e+00 3.98 -1.175383008e+00 -1.907411118e+00 -1.921239976e+00 4.00 -1.137849047e+00 -1.867010055e+00 -1.876358368e+00 4.02 -1.103279612e+00 -1.827242560e+00 -1.832296882e+00 4.04 -1.104219745e+00 -1.788106902e+00 -1.789051994e+00 4.06 -1.058824829e+00 -1.749595391e+00 -1.746619464e+00 4.08 -7.674215517e-01 -1.711694848e+00 -1.704994381e+00 4.10 -7.450225755e-01 -1.674387336e+00 -1.664171218e+00 4.12 -7.254581393e-01 -1.637651121e+00 -1.624143882e+00 4.14 -7.061065306e-01 -1.601461805e+00 -1.584905754e+00 4.16 -6.870049576e-01 -1.565793575e+00 -1.546449735e+00 4.18 -6.681870552e-01 -1.530620500e+00 -1.508768289e+00 4.20 -6.496823345e-01 -1.495917812e+00 -1.471853475e+00 4.22 -6.315158881e-01 -1.461663119e+00 -1.435696990e+00 4.24 -6.137083169e-01 -1.427837467e+00 -1.400290200e+00 4.26 -5.962758387e-01 -1.393528397e+00 -1.365624171e+00 4.28 -5.792305378e-01 -1.340595261e+00 -1.331689705e+00 4.30 -5.625807165e-01 -1.218286986e+00 -1.298477361e+00 4.32 -5.463313098e-01 -1.001342146e+00 -1.265977490e+00 4.34 -5.304843321e-01 -9.151207330e-01 -1.234180255e+00 4.36 -5.150393276e-01 -8.919655649e-01 -1.203075656e+00 4.38 -4.999938040e-01 -8.690684336e-01 -1.172653556e+00 4.40 -4.842379022e-01 -8.464472448e-01 -1.142903699e+00 4.42 -4.482629676e-01 -8.241229036e-01 -1.113815730e+00 4.44 -3.425280001e-01 -8.021184276e-01 -1.085379215e+00 4.46 -1.528669939e-01 -7.804580273e-01 -1.057583659e+00 4.48 -7.914645614e-02 -7.591661978e-01 -1.030418520e+00 4.50 -7.707036571e-02 -7.382668579e-01 -1.003873229e+00 4.52 -7.504420983e-02 -7.177825696e-01 -9.779371983e-01 4.54 -7.306695937e-02 -6.977338633e-01 -9.525998398e-01 4.56 -7.113759964e-02 -6.781386862e-01 -9.278505757e-01 4.58 -6.925513048e-02 -6.590119855e-01 -9.036788502e-01 4.60 -6.741856634e-02 -6.403654282e-01 -8.800741407e-01 4.62 -6.562693635e-02 -6.222072558e-01 -8.570259679e-01 4.64 -6.387928430e-02 -6.045422631e-01 -8.345239052e-01 4.66 -6.217466876e-02 -5.873718898e-01 -8.125575867e-01 4.68 -6.051216301e-02 -5.706944074e-01 -7.911167165e-01 4.70 -5.889085508e-02 -5.545051836e-01 -7.701910752e-01 4.72 -5.730984773e-02 -5.387970039e-01 -7.497705268e-01 4.74 -5.576825844e-02 -5.235604337e-01 -7.298450252e-01 4.76 -5.426521933e-02 -5.087841995e-01 -7.104046200e-01 4.78 -5.279987716e-02 -4.944555759e-01 -6.914394612e-01 4.80 -5.137139322e-02 -4.805607613e-01 -6.729398050e-01 4.82 -4.997894334e-02 -4.670852324e-01 -6.548960170e-01 4.84 -4.862171772e-02 -4.540140671e-01 -6.372985766e-01 4.86 -4.729892093e-02 -4.413322299e-01 -6.201380807e-01 4.88 -4.600977175e-02 -4.290248148e-01 -6.034052465e-01 4.90 -4.475350311e-02 -4.170772447e-01 -5.870909145e-01 4.92 -4.339017946e-02 -4.042005300e-01 -5.693689756e-01 4.94 -4.019672056e-02 -3.745999936e-01 -5.277322479e-01 4.96 -3.119365791e-02 -2.916599843e-01 -4.100964488e-01 4.98 -1.395765934e-02 -1.320726798e-01 -1.842388543e-01 5.00 -7.706493284e-25 -6.975282011e-24 -5.904030914e-24 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 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