# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Starikov-S-Smirnova-D--Zr-Nb # implementation = 2021--Starikov-S--Zr-Nb--LAMMPS--ipr1 # composition = Nb3Zr # 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 1.642591019e+02 nan nan 0.98 1.606343534e+02 nan nan 1.00 1.573560411e+02 nan nan 1.02 1.543368939e+02 nan nan 1.04 1.515315778e+02 nan nan 1.06 1.489224352e+02 1.616819452e+02 nan 1.08 1.464895874e+02 1.588544443e+02 1.639022461e+02 1.10 1.443004427e+02 1.562582075e+02 1.605365984e+02 1.12 1.423733435e+02 1.538561356e+02 1.574662167e+02 1.14 1.407063417e+02 1.516144663e+02 1.547570565e+02 1.16 1.391622108e+02 1.494490841e+02 1.523431736e+02 1.18 1.376576590e+02 1.472852211e+02 1.501818500e+02 1.20 1.361623467e+02 1.451380216e+02 1.481161229e+02 1.22 1.347570914e+02 1.430598590e+02 1.461135119e+02 1.24 1.335028536e+02 1.410326051e+02 1.441884583e+02 1.26 1.323825349e+02 1.391373126e+02 1.424398601e+02 1.28 1.313661767e+02 1.373917487e+02 1.408911660e+02 1.30 1.304577354e+02 1.358424458e+02 1.395059695e+02 1.32 1.296566416e+02 1.345133045e+02 1.382288623e+02 1.34 1.289630864e+02 1.333948911e+02 1.370353371e+02 1.36 1.283965489e+02 1.324568359e+02 1.359443601e+02 1.38 1.279437630e+02 1.316477547e+02 1.349848534e+02 1.40 1.275790363e+02 1.309002362e+02 1.341679759e+02 1.42 1.273013911e+02 1.301777240e+02 1.334767099e+02 1.44 1.271057176e+02 1.294786402e+02 1.329213619e+02 1.46 1.269857453e+02 1.288557600e+02 1.324632533e+02 1.48 1.269087578e+02 1.283327279e+02 1.320623516e+02 1.50 1.268462302e+02 1.279008267e+02 1.316934997e+02 1.52 1.267797166e+02 1.275480565e+02 1.313241338e+02 1.54 1.266914897e+02 1.272660274e+02 1.309452194e+02 1.56 1.265627270e+02 1.270383521e+02 1.305512879e+02 1.58 1.263955602e+02 1.268566156e+02 1.301340357e+02 1.60 1.262169913e+02 1.267055902e+02 1.296819805e+02 1.62 1.260579198e+02 1.265664664e+02 1.291964917e+02 1.64 1.259356800e+02 1.264276527e+02 1.287003931e+02 1.66 1.258696189e+02 1.262830129e+02 1.282271859e+02 1.68 1.258340957e+02 1.261241392e+02 1.278036057e+02 1.70 1.258113584e+02 1.259482930e+02 1.274397650e+02 1.72 1.257973303e+02 1.257823887e+02 1.271277417e+02 1.74 1.257831215e+02 1.256449037e+02 1.268633502e+02 1.76 1.257686082e+02 1.255629028e+02 1.266432220e+02 1.78 1.257557560e+02 1.255194224e+02 1.264517715e+02 1.80 1.257290130e+02 1.254988480e+02 1.262738156e+02 1.82 1.257024022e+02 1.254863086e+02 1.261187231e+02 1.84 1.256602094e+02 1.254748483e+02 1.259897135e+02 1.86 1.256020482e+02 1.254593388e+02 1.258859239e+02 1.88 1.255265623e+02 1.254389538e+02 1.258068561e+02 1.90 1.254402845e+02 1.254156210e+02 1.257520214e+02 1.92 1.253502562e+02 1.253999703e+02 1.257126947e+02 1.94 1.252648327e+02 1.254044241e+02 1.256806746e+02 1.96 1.251880203e+02 1.254326933e+02 1.256492357e+02 1.98 1.251182929e+02 1.254824167e+02 1.256222674e+02 2.00 1.250526567e+02 1.255488650e+02 1.256123744e+02 2.02 1.249818452e+02 1.256019996e+02 1.255860365e+02 2.04 1.249143175e+02 1.256573796e+02 1.255887830e+02 2.06 1.248468774e+02 1.256928413e+02 1.255872919e+02 2.08 1.247776707e+02 1.257039859e+02 1.255775447e+02 2.10 8.618305541e+01 1.256943444e+02 1.255625602e+02 2.12 5.625257124e+01 1.256682798e+02 1.255400753e+02 2.14 3.483536468e+01 1.256264554e+02 1.255092384e+02 2.16 2.004040546e+01 1.255679766e+02 1.254721718e+02 2.18 1.022391596e+01 1.254904226e+02 1.254307752e+02 2.20 4.016046215e+00 1.253899978e+02 1.253869706e+02 2.22 3.066322356e-01 1.252724572e+02 1.253451994e+02 2.24 -1.814816982e+00 1.211839904e+02 1.253081085e+02 2.26 -2.998666444e+00 9.463279713e+01 1.252742005e+02 2.28 -3.682131015e+00 7.190698239e+01 1.252375918e+02 2.30 -4.139005375e+00 5.409800049e+01 1.144769967e+02 2.32 -4.649360290e+00 3.996755390e+01 7.890713477e+01 2.34 -5.160233432e+00 2.861370840e+01 5.208083151e+01 2.36 -5.574863212e+00 1.946551599e+01 3.330823882e+01 2.38 -5.913686859e+00 1.220517940e+01 2.084829795e+01 2.40 -6.183643445e+00 6.527274677e+00 1.268371671e+01 2.42 -6.348716493e+00 2.319781192e+00 7.384669841e+00 2.44 -6.510390787e+00 -5.903252550e-01 3.975333818e+00 2.46 -6.657622139e+00 -2.508865018e+00 1.776318175e+00 2.48 -6.787735997e+00 -3.694220461e+00 2.733447057e-01 2.50 -6.900494161e+00 -4.387043764e+00 -8.493197982e-01 2.52 -6.995933135e+00 -4.787883230e+00 -1.760047790e+00 2.54 -7.075276335e+00 -5.070599586e+00 -2.543339833e+00 2.56 -7.140053058e+00 -5.388889699e+00 -3.242696041e+00 2.58 -7.191499780e+00 -5.723319866e+00 -3.872073203e+00 2.60 -7.230319547e+00 -6.029685111e+00 -4.418725806e+00 2.62 -7.257507322e+00 -6.269785529e+00 -4.856954891e+00 2.64 -7.274232738e+00 -6.421946962e+00 -5.178715230e+00 2.66 -7.280137233e+00 -6.567377702e+00 -5.401817088e+00 2.68 -7.274986258e+00 -6.703977311e+00 -5.569475744e+00 2.70 -7.260666766e+00 -6.829270928e+00 -5.766726307e+00 2.72 -7.239014099e+00 -6.939119880e+00 -5.976936713e+00 2.74 -7.211202383e+00 -7.032236944e+00 -6.183709804e+00 2.76 -7.179552174e+00 -7.108474773e+00 -6.347437623e+00 2.78 -7.146045946e+00 -7.168384263e+00 -6.486957514e+00 2.80 -7.110966465e+00 -7.213441861e+00 -6.616708035e+00 2.82 -7.074310505e+00 -7.246342393e+00 -6.739215637e+00 2.84 -7.035921698e+00 -7.270140667e+00 -6.850120898e+00 2.86 -6.995623753e+00 -7.287362993e+00 -6.946134553e+00 2.88 -6.953307518e+00 -7.300071468e+00 -7.025127366e+00 2.90 -6.908946587e+00 -7.309846301e+00 -7.086136866e+00 2.92 -6.862570034e+00 -7.317204386e+00 -7.128878971e+00 2.94 -6.814281814e+00 -7.321845101e+00 -7.153755296e+00 2.96 -6.764341133e+00 -7.323237219e+00 -7.163954471e+00 2.98 -6.713000941e+00 -7.320737769e+00 -7.163669880e+00 3.00 -6.660610857e+00 -7.313717148e+00 -7.156619420e+00 3.02 -6.607750375e+00 -7.301624832e+00 -7.146450758e+00 3.04 -6.554523711e+00 -7.283879820e+00 -7.133374768e+00 3.06 -6.499820341e+00 -7.259988073e+00 -7.108784402e+00 3.08 -6.441593242e+00 -7.229975434e+00 -7.068246110e+00 3.10 -6.376765138e+00 -7.193877308e+00 -7.014399999e+00 3.12 -6.300491719e+00 -7.151271852e+00 -6.952563049e+00 3.14 -6.205450934e+00 -7.102392896e+00 -6.889516405e+00 3.16 -6.081648369e+00 -7.048357530e+00 -6.833164571e+00 3.18 -5.915620898e+00 -6.990450337e+00 -6.788278455e+00 3.20 -5.690192940e+00 -6.930354091e+00 -6.756897079e+00 3.22 -5.441492242e+00 -6.869086394e+00 -6.739090163e+00 3.24 -5.189085731e+00 -6.807263928e+00 -6.733137728e+00 3.26 -4.938751209e+00 -6.744418837e+00 -6.735662862e+00 3.28 -4.695508533e+00 -6.680306574e+00 -6.742293873e+00 3.30 -4.464104237e+00 -6.615004613e+00 -6.749156321e+00 3.32 -4.248271209e+00 -6.547210505e+00 -6.753778485e+00 3.34 -4.043062108e+00 -6.475530273e+00 -6.754983444e+00 3.36 -3.846331124e+00 -6.398928526e+00 -6.751582740e+00 3.38 -3.657863341e+00 -6.316745050e+00 -6.742289486e+00 3.40 -3.477295120e+00 -6.228451137e+00 -6.726337641e+00 3.42 -3.303695928e+00 -6.133543602e+00 -6.703374067e+00 3.44 -3.136069247e+00 -6.031420018e+00 -6.673348248e+00 3.46 -2.980162544e+00 -5.921287155e+00 -6.636615363e+00 3.48 -2.837846332e+00 -5.801810918e+00 -6.594174997e+00 3.50 -2.705435942e+00 -5.670659035e+00 -6.547019348e+00 3.52 -2.578960559e+00 -5.538673749e+00 -6.495969286e+00 3.54 -2.452262462e+00 -5.404484575e+00 -6.441700079e+00 3.56 -2.316232289e+00 -5.267204558e+00 -6.384646051e+00 3.58 -2.159505351e+00 -5.127421631e+00 -6.324570902e+00 3.60 -1.975126369e+00 -4.986400675e+00 -6.260147259e+00 3.62 -1.760700840e+00 -4.843107659e+00 -6.189700664e+00 3.64 -1.515756001e+00 -4.697275527e+00 -6.111159841e+00 3.66 -1.248643914e+00 -4.548828304e+00 -6.021693600e+00 3.68 -9.798202748e-01 -4.398375868e+00 -5.917497697e+00 3.70 -7.015368090e-01 -4.245713934e+00 -5.793534190e+00 3.72 -4.401683976e-01 -4.090483431e+00 -5.643286693e+00 3.74 -2.013053594e-01 -3.932298982e+00 -5.458704645e+00 3.76 7.281130175e-03 -3.771389854e+00 -5.248683973e+00 3.78 1.830164046e-01 -3.608136383e+00 -5.032195436e+00 3.80 3.285107735e-01 -3.442352692e+00 -4.807327035e+00 3.82 4.496350312e-01 -3.271979873e+00 -4.574622968e+00 3.84 5.511807084e-01 -3.094884814e+00 -4.334580217e+00 3.86 6.362921037e-01 -2.908881517e+00 -4.087762346e+00 3.88 7.075205775e-01 -2.711200444e+00 -3.834521751e+00 3.90 7.672919463e-01 -2.499972463e+00 -3.572775751e+00 3.92 8.176997779e-01 -2.273894110e+00 -3.299789501e+00 3.94 8.608609667e-01 -2.032272905e+00 -3.013288729e+00 3.96 8.991372970e-01 -1.774449881e+00 -2.711994050e+00 3.98 9.351996991e-01 -1.500974499e+00 -2.395242956e+00 4.00 9.719699631e-01 -1.214684973e+00 -2.063164782e+00 4.02 1.011515730e+00 -9.214131325e-01 -1.719282019e+00 4.04 1.053658564e+00 -6.394968782e-01 -1.369941128e+00 4.06 1.097747546e+00 -3.448266360e-01 -1.030652787e+00 4.08 1.142777230e+00 -6.771881974e-02 -6.901884836e-01 4.10 1.187430058e+00 1.898634601e-01 -3.706515538e-01 4.12 1.230446815e+00 4.245035360e-01 -7.651991011e-02 4.14 1.270709186e+00 6.318635939e-01 1.843310911e-01 4.16 1.307288859e+00 8.099058460e-01 4.076046280e-01 4.18 1.339477022e+00 9.586188803e-01 5.929964750e-01 4.20 1.366782217e+00 1.079438154e+00 7.430602046e-01 4.22 1.388893440e+00 1.174651943e+00 8.617464077e-01 4.24 1.405828030e+00 1.247240419e+00 9.534104846e-01 4.26 1.418272553e+00 1.301592261e+00 1.023174488e+00 4.28 1.426861411e+00 1.341636009e+00 1.074701585e+00 4.30 1.432023888e+00 1.370431029e+00 1.110419140e+00 4.32 1.434105535e+00 1.390295743e+00 1.132449863e+00 4.34 1.433408751e+00 1.402888237e+00 1.143253395e+00 4.36 1.430227131e+00 1.409639314e+00 1.145920942e+00 4.38 1.424868931e+00 1.411951543e+00 1.144169002e+00 4.40 1.417670577e+00 1.411306027e+00 1.139670065e+00 4.42 1.409006136e+00 1.409319627e+00 1.132441801e+00 4.44 1.399292017e+00 1.407755930e+00 1.125589604e+00 4.46 1.388902643e+00 1.408494350e+00 1.122416391e+00 4.48 1.378126656e+00 1.413364488e+00 1.126121693e+00 4.50 1.367214673e+00 1.422775726e+00 1.137437971e+00 4.52 1.356239257e+00 1.436024037e+00 1.155201529e+00 4.54 1.345261904e+00 1.452185980e+00 1.178101972e+00 4.56 1.334336112e+00 1.470176298e+00 1.204780224e+00 4.58 1.323507700e+00 1.488914707e+00 1.233877497e+00 4.60 1.312813864e+00 1.507367251e+00 1.264079707e+00 4.62 1.302283307e+00 1.524570810e+00 1.294154445e+00 4.64 1.291935923e+00 1.539648504e+00 1.322982590e+00 4.66 1.281782642e+00 1.551811356e+00 1.349578780e+00 4.68 1.271759324e+00 1.560346919e+00 1.373099157e+00 4.70 1.261563665e+00 1.564591734e+00 1.392832458e+00 4.72 1.250843792e+00 1.563890392e+00 1.408173749e+00 4.74 1.239320412e+00 1.557839028e+00 1.418989780e+00 4.76 1.226850436e+00 1.546784801e+00 1.425877477e+00 4.78 1.213303849e+00 1.531219692e+00 1.429421389e+00 4.80 1.198545639e+00 1.511583248e+00 1.430127605e+00 4.82 1.182435768e+00 1.488294451e+00 1.428447927e+00 4.84 1.164834839e+00 1.461780211e+00 1.424801134e+00 4.86 1.145574348e+00 1.432499343e+00 1.419590639e+00 4.88 1.124287470e+00 1.400960092e+00 1.413219693e+00 4.90 1.100243000e+00 1.367731297e+00 1.406102921e+00 4.92 1.073224619e+00 1.333448957e+00 1.398676013e+00 4.94 1.043177393e+00 1.298816853e+00 1.391400032e+00 4.96 1.010072539e+00 1.264556560e+00 1.384764937e+00 4.98 9.739068685e-01 1.231231294e+00 1.379211717e+00 5.00 9.346682833e-01 1.199119507e+00 1.374809863e+00 5.02 8.923767339e-01 1.168419750e+00 1.371504266e+00 5.04 8.471028616e-01 1.139337524e+00 1.369238343e+00 5.06 7.989660423e-01 1.112082038e+00 1.367953882e+00 5.08 7.491368512e-01 1.086862838e+00 1.367591049e+00 5.10 6.991044969e-01 1.063886474e+00 1.368087736e+00 5.12 6.495001087e-01 1.043354093e+00 1.369380002e+00 5.14 6.006680523e-01 1.025458207e+00 1.371401190e+00 5.16 5.528751288e-01 1.010377743e+00 1.374082357e+00 5.18 5.063896527e-01 9.981439220e-01 1.377351532e+00 5.20 4.614746442e-01 9.885764346e-01 1.381134129e+00 5.22 4.183809772e-01 9.814534948e-01 1.385341892e+00 5.24 3.773330340e-01 9.763941675e-01 1.389702841e+00 5.26 3.385275975e-01 9.728856777e-01 1.393788159e+00 5.28 3.021423928e-01 9.704108946e-01 1.397163393e+00 5.30 2.683366127e-01 9.684551657e-01 1.399393015e+00 5.32 2.372563323e-01 9.665076443e-01 1.400040968e+00 5.34 2.090090993e-01 9.640606025e-01 1.398670017e+00 5.36 1.835426420e-01 9.606054709e-01 1.394838078e+00 5.38 1.607538725e-01 9.555083638e-01 1.388093958e+00 5.40 1.405407060e-01 9.479373291e-01 1.377974378e+00 5.42 1.228014410e-01 9.375064827e-01 1.363994879e+00 5.44 1.074348364e-01 9.238571443e-01 1.345645690e+00 5.46 9.434016746e-02 9.066211965e-01 1.322384127e+00 5.48 8.343546970e-02 8.856225455e-01 1.293902417e+00 5.50 7.467948394e-02 8.611208702e-01 1.260466272e+00 5.52 6.803661321e-02 8.334351117e-01 1.222424133e+00 5.54 6.347384919e-02 8.028895485e-01 1.180141035e+00 5.56 6.011875798e-02 7.698150876e-01 1.134004791e+00 5.58 5.659398111e-02 7.345508680e-01 1.084431560e+00 5.60 5.290589788e-02 6.974459752e-01 1.031870254e+00 5.62 4.908477349e-02 6.588593895e-01 9.768035194e-01 5.64 4.516121173e-02 6.191601972e-01 9.197479346e-01 5.66 4.116612259e-02 5.787271924e-01 8.612525385e-01 5.68 3.713065860e-02 5.379474392e-01 8.018950646e-01 5.70 3.308635934e-02 4.972161829e-01 7.422795209e-01 5.72 2.906521319e-02 4.569116365e-01 6.829959527e-01 5.74 2.510139119e-02 4.172784912e-01 6.244430817e-01 5.76 2.123025473e-02 3.785108751e-01 5.669493922e-01 5.78 1.748768655e-02 3.408038825e-01 5.108474918e-01 5.80 1.390972157e-02 3.043525115e-01 4.564697426e-01 5.82 1.053249652e-02 2.693505661e-01 4.041445212e-01 5.84 7.392181919e-03 2.359899391e-01 3.541934798e-01 5.86 4.524924640e-03 2.044596837e-01 3.069289558e-01 5.88 1.966806594e-03 1.749459467e-01 2.626531850e-01 5.90 -2.462118232e-04 1.476316813e-01 2.216577114e-01 5.92 -2.078315982e-03 1.226969405e-01 1.842241701e-01 5.94 -3.493880934e-03 1.003193296e-01 1.506257516e-01 5.96 -4.459571275e-03 8.066655763e-02 1.211171601e-01 5.98 -4.989262239e-03 6.372582707e-02 9.568001839e-02 6.00 -5.143678745e-03 4.930579053e-02 7.402716947e-02