# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Ko-W-S-Lee-B-J--V-Pd-Y # implementation = 2013--Ko-W-S--V-Pd-Y--LAMMPS--ipr1 # composition = Pd3V # 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 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 6.499334517e+02 nan nan 1.06 5.996440258e+02 nan nan 1.08 5.530674903e+02 nan nan 1.10 5.099370020e+02 nan nan 1.12 4.700045322e+02 6.711824157e+02 nan 1.14 4.330395591e+02 6.235154937e+02 nan 1.16 3.988278528e+02 5.790629818e+02 7.523172316e+02 1.18 3.671703415e+02 5.376149391e+02 6.998998191e+02 1.20 3.378820559e+02 4.989748125e+02 6.509507142e+02 1.22 3.107911474e+02 4.629585997e+02 6.052479944e+02 1.24 2.857379717e+02 4.293940641e+02 5.625835684e+02 1.26 2.625742367e+02 3.981199966e+02 5.227623340e+02 1.28 2.411622091e+02 3.689855247e+02 4.856013848e+02 1.30 2.213739750e+02 3.418494627e+02 4.509292658e+02 1.32 2.030907523e+02 3.165797030e+02 4.185852729e+02 1.34 1.862022497e+02 2.930526440e+02 3.884187941e+02 1.36 1.706060705e+02 2.711526546e+02 3.602886906e+02 1.38 1.562071580e+02 2.507715706e+02 3.340627150e+02 1.40 1.429172783e+02 2.318082235e+02 3.096169648e+02 1.42 1.306545399e+02 2.141679973e+02 2.868353678e+02 1.44 1.193429464e+02 1.977624140e+02 2.656091998e+02 1.46 1.089119793e+02 1.825087436e+02 2.458366306e+02 1.48 9.929621176e+01 1.683296401e+02 2.274222973e+02 1.50 9.043494730e+01 1.551527980e+02 2.102769042e+02 1.52 8.227188465e+01 1.429106322e+02 1.943168465e+02 1.54 7.475480601e+01 1.315399767e+02 1.794638564e+02 1.56 6.783528653e+01 1.209818025e+02 1.656446713e+02 1.58 6.146842474e+01 1.111809531e+02 1.527907220e+02 1.60 5.561259129e+01 1.020858968e+02 1.408378401e+02 1.62 5.022919551e+01 9.364849400e+01 1.297259825e+02 1.64 4.528246860e+01 8.582377984e+01 1.193989735e+02 1.66 4.073926147e+01 7.856975973e+01 1.098042624e+02 1.68 3.656885726e+01 7.184721840e+01 1.008926961e+02 1.70 3.274279692e+01 6.561954056e+01 9.261830496e+01 1.72 2.923471692e+01 5.985254309e+01 8.493810274e+01 1.74 2.602019865e+01 5.451431773e+01 7.781189828e+01 1.76 2.307662826e+01 4.957508383e+01 7.120211889e+01 1.78 2.038306648e+01 4.500705024e+01 6.507364467e+01 1.80 1.792012772e+01 4.078428618e+01 5.939365296e+01 1.82 1.566986755e+01 3.688260011e+01 5.413147254e+01 1.84 1.361567842e+01 3.327942647e+01 4.925844675e+01 1.86 1.174219254e+01 2.995371948e+01 4.474780514e+01 1.88 1.003519179e+01 2.688585383e+01 4.057454308e+01 1.90 8.481524109e+00 2.405753164e+01 3.671530889e+01 1.92 7.069025662e+00 2.145169539e+01 3.314829790e+01 1.94 5.786448743e+00 1.905244642e+01 2.985315325e+01 1.96 4.623394732e+00 1.684496866e+01 2.681087282e+01 1.98 3.570251864e+00 1.481545725e+01 2.400372193e+01 2.00 2.618137520e+00 1.295105174e+01 2.141515164e+01 2.02 1.758844554e+00 1.123977361e+01 1.902972205e+01 2.04 9.847915777e-01 9.670467815e+00 1.683303050e+01 2.06 2.889767838e-01 8.232748064e+00 1.481164428e+01 2.08 -3.350649380e-01 6.916945712e+00 1.295303755e+01 2.10 -8.933017086e-01 5.714061889e+00 1.124553227e+01 2.12 -1.391241571e+00 4.615722784e+00 9.678242865e+00 2.14 -1.833966695e+00 3.614137801e+00 8.241024416e+00 2.16 -2.226165096e+00 2.702060464e+00 6.924424099e+00 2.18 -2.572160081e+00 1.872751846e+00 5.719635744e+00 2.20 -2.875937512e+00 1.119946404e+00 4.618457280e+00 2.22 -3.141171120e+00 4.378200349e-01 3.613250897e+00 2.24 -3.371245961e+00 -1.790397668e-01 2.696905756e+00 2.26 -3.569280132e+00 -7.356618047e-01 1.862803084e+00 2.28 -3.738144949e+00 -1.236717231e+00 1.104783510e+00 2.30 -3.880483599e+00 -1.686543892e+00 4.171165091e-01 2.32 -3.998728440e+00 -2.089169066e+00 -2.055282014e-01 2.34 -4.095117043e+00 -2.448330694e+00 -7.681074049e-01 2.36 -4.171707018e+00 -2.767497212e+00 -1.275229408e+00 2.38 -4.230389781e+00 -3.049886068e+00 -1.731177441e+00 2.40 -4.272903279e+00 -3.298481005e+00 -2.139931534e+00 2.42 -4.300843779e+00 -3.516048198e+00 -2.505188982e+00 2.44 -4.315676791e+00 -3.705151315e+00 -2.830383464e+00 2.46 -4.318747160e+00 -3.868165570e+00 -3.118702923e+00 2.48 -4.311288423e+00 -4.007290836e+00 -3.373106268e+00 2.50 -4.294431462e+00 -4.124563882e+00 -3.596338993e+00 2.52 -4.269212498e+00 -4.221869786e+00 -3.790947758e+00 2.54 -4.236580507e+00 -4.300952578e+00 -3.959294015e+00 2.56 -4.197404057e+00 -4.363425166e+00 -4.103566737e+00 2.58 -4.152477644e+00 -4.410778596e+00 -4.225794302e+00 2.60 -4.102527543e+00 -4.444390674e+00 -4.327855593e+00 2.62 -4.048217215e+00 -4.465534016e+00 -4.411490356e+00 2.64 -3.990152306e+00 -4.475383541e+00 -4.478308875e+00 2.66 -3.928885261e+00 -4.475023457e+00 -4.529800995e+00 2.68 -3.864919590e+00 -4.465453765e+00 -4.567344548e+00 2.70 -3.798713799e+00 -4.447596330e+00 -4.592213207e+00 2.72 -3.730685025e+00 -4.422300518e+00 -4.605583822e+00 2.74 -3.661212383e+00 -4.390348459e+00 -4.608543251e+00 2.76 -3.590640056e+00 -4.352459943e+00 -4.602094742e+00 2.78 -3.519280138e+00 -4.309296974e+00 -4.587163868e+00 2.80 -3.447415256e+00 -4.261468013e+00 -4.564604076e+00 2.82 -3.375300983e+00 -4.209531924e+00 -4.535201847e+00 2.84 -3.303168049e+00 -4.154001647e+00 -4.499681507e+00 2.86 -3.231224382e+00 -4.095347613e+00 -4.458709710e+00 2.88 -3.159656969e+00 -4.034000920e+00 -4.412899616e+00 2.90 -3.088633571e+00 -3.970356289e+00 -4.362814776e+00 2.92 -3.018304277e+00 -3.904774806e+00 -4.308972753e+00 2.94 -2.948802930e+00 -3.837586476e+00 -4.251848493e+00 2.96 -2.880248419e+00 -3.769092594e+00 -4.191877462e+00 2.98 -2.812745849e+00 -3.699567949e+00 -4.129458563e+00 3.00 -2.746387590e+00 -3.629262868e+00 -4.064956850e+00 3.02 -2.681254220e+00 -3.558405117e+00 -3.998706057e+00 3.04 -2.617415363e+00 -3.487201667e+00 -3.931010940e+00 3.06 -2.554930417e+00 -3.415840324e+00 -3.862149465e+00 3.08 -2.493849192e+00 -3.344491254e+00 -3.792374835e+00 3.10 -2.434212449e+00 -3.273308391e+00 -3.721917372e+00 3.12 -2.376052350e+00 -3.202430738e+00 -3.650986273e+00 3.14 -2.319392810e+00 -3.131983580e+00 -3.579771230e+00 3.16 -2.264249775e+00 -3.062079609e+00 -3.508443946e+00 3.18 -2.210631412e+00 -2.992819955e+00 -3.437159534e+00 3.20 -2.158538222e+00 -2.924295151e+00 -3.366057814e+00 3.22 -2.107963084e+00 -2.856586024e+00 -3.295264525e+00 3.24 -2.058891240e+00 -2.789764509e+00 -3.224892439e+00 3.26 -2.011300237e+00 -2.723894417e+00 -3.155042404e+00 3.28 -1.965159834e+00 -2.659032129e+00 -3.085804298e+00 3.30 -1.920431908e+00 -2.595227242e+00 -3.017257925e+00 3.32 -1.877070385e+00 -2.532523164e+00 -2.949473840e+00 3.34 -1.835021229e+00 -2.470957660e+00 -2.882514110e+00 3.36 -1.794222540e+00 -2.410563348e+00 -2.816433023e+00 3.38 -1.754604803e+00 -2.351368162e+00 -2.751277744e+00 3.40 -1.716091356e+00 -2.293395762e+00 -2.687088916e+00 3.42 -1.678599119e+00 -2.236665914e+00 -2.623901223e+00 3.44 -1.642039652e+00 -2.181194829e+00 -2.561743907e+00 3.46 -1.606320573e+00 -2.126995465e+00 -2.500641242e+00 3.48 -1.571347376e+00 -2.074077795e+00 -2.440612983e+00 3.50 -1.537025627e+00 -2.022449038e+00 -2.381674763e+00 3.52 -1.503263504e+00 -1.972113858e+00 -2.323838476e+00 3.54 -1.469974573e+00 -1.923074524e+00 -2.267112624e+00 3.56 -1.437080667e+00 -1.875331032e+00 -2.211502630e+00 3.58 -1.404514660e+00 -1.828881193e+00 -2.157011139e+00 3.60 -1.372222901e+00 -1.783720682e+00 -2.103638283e+00 3.62 -1.340167078e+00 -1.739843037e+00 -2.051381936e+00 3.64 -1.308325275e+00 -1.697239623e+00 -2.000237940e+00 3.66 -1.276692077e+00 -1.655899540e+00 -1.950200314e+00 3.68 -1.245277644e+00 -1.615809490e+00 -1.901261453e+00 3.70 -1.214105813e+00 -1.576953585e+00 -1.853412298e+00 3.72 -1.183211385e+00 -1.539313102e+00 -1.806642508e+00 3.74 -1.152636856e+00 -1.502866193e+00 -1.760940601e+00 3.76 -1.122428924e+00 -1.467587537e+00 -1.716294095e+00 3.78 -1.092635088e+00 -1.433447954e+00 -1.672689633e+00 3.80 -1.063300660e+00 -1.400413994e+00 -1.630113096e+00 3.82 -1.034466379e+00 -1.368447516e+00 -1.588549708e+00 3.84 -1.006166787e+00 -1.337505282e+00 -1.547984131e+00 3.86 -9.784293623e-01 -1.307538627e+00 -1.508400552e+00 3.88 -9.512743556e-01 -1.278493229e+00 -1.469782763e+00 3.90 -9.247151886e-01 -1.250309066e+00 -1.432114229e+00 3.92 -8.987592450e-01 -1.222920615e+00 -1.395378160e+00 3.94 -8.734088757e-01 -1.196257385e+00 -1.359557560e+00 3.96 -8.486624607e-01 -1.170244842e+00 -1.324635291e+00 3.98 -8.245154072e-01 -1.144805787e+00 -1.290594113e+00 4.00 -8.009610066e-01 -1.119862217e+00 -1.257416733e+00 4.02 -7.779911160e-01 -1.095337618e+00 -1.225085839e+00 4.04 -7.555966637e-01 -1.071159629e+00 -1.193584139e+00 4.06 -7.337680022e-01 -1.047262883e+00 -1.162894390e+00 4.08 -7.124951400e-01 -1.023591808e+00 -1.132999426e+00 4.10 -6.917678874e-01 -1.000103097e+00 -1.103882184e+00 4.12 -6.715759463e-01 -9.767675559e-01 -1.075525724e+00 4.14 -6.519089642e-01 -9.535710589e-01 -1.047913248e+00 4.16 -6.327565698e-01 -9.305144409e-01 -1.021028118e+00 4.18 -6.141083969e-01 -9.076122847e-01 -9.948538679e-01 4.20 -5.959541041e-01 -8.848906998e-01 -9.693738739e-01 4.22 -5.782833896e-01 -8.623843399e-01 -9.445704636e-01 4.24 -5.610860054e-01 -8.401329992e-01 -9.204281111e-01 4.26 -5.443517698e-01 -8.181781715e-01 -8.969367570e-01 4.28 -5.280705780e-01 -7.965599316e-01 -8.740770673e-01 4.30 -5.122324124e-01 -7.753144183e-01 -8.518336885e-01 4.32 -4.968273515e-01 -7.544720869e-01 -8.301916257e-01 4.34 -4.818455781e-01 -7.340567722e-01 -8.091361129e-01 4.36 -4.672773865e-01 -7.140854986e-01 -7.886526131e-01 4.38 -4.531131889e-01 -6.945688883e-01 -7.687268194e-01 4.40 -4.393435212e-01 -6.755119796e-01 -7.493446542e-01 4.42 -4.259590480e-01 -6.569152599e-01 -7.304922673e-01 4.44 -4.129505671e-01 -6.387757418e-01 -7.121560345e-01 4.46 -4.003090133e-01 -6.210879548e-01 -6.943225549e-01 4.48 -3.880254616e-01 -6.038447755e-01 -6.769786473e-01 4.50 -3.760911303e-01 -5.870380678e-01 -6.601113469e-01 4.52 -3.644973831e-01 -5.706591378e-01 -6.437079009e-01 4.54 -3.532357311e-01 -5.546990351e-01 -6.277557643e-01 4.56 -3.422978345e-01 -5.391487375e-01 -6.122425950e-01 4.58 -3.316755034e-01 -5.239992557e-01 -5.971562488e-01 4.60 -3.213606991e-01 -5.092416890e-01 -5.824847744e-01 4.62 -3.113455344e-01 -4.948672532e-01 -5.682164076e-01 4.64 -3.016222739e-01 -4.808672932e-01 -5.543395665e-01 4.66 -2.921833340e-01 -4.672332890e-01 -5.408428460e-01 4.68 -2.830212827e-01 -4.539568587e-01 -5.277150125e-01 4.70 -2.741288391e-01 -4.410297597e-01 -5.149449989e-01 4.72 -2.654988728e-01 -4.284438898e-01 -5.025218999e-01 4.74 -2.571244032e-01 -4.161912870e-01 -4.904349677e-01 4.76 -2.489985981e-01 -4.042641305e-01 -4.786736080e-01 4.78 -2.411147732e-01 -3.926547400e-01 -4.672273766e-01 4.80 -2.334663902e-01 -3.813555757e-01 -4.560859769e-01 4.82 -2.260470031e-01 -3.703592377e-01 -4.452392578e-01 4.84 -2.185873992e-01 -3.596584657e-01 -4.346772132e-01 4.86 -2.087842106e-01 -3.492461379e-01 -4.243899818e-01 4.88 -1.930968366e-01 -3.391152705e-01 -4.143678487e-01 4.90 -1.781660713e-01 -3.292590163e-01 -4.046012479e-01 4.92 -1.725219180e-01 -3.196706640e-01 -3.950807662e-01 4.94 -1.670483742e-01 -3.103436367e-01 -3.857971494e-01 4.96 -1.617406141e-01 -3.012714906e-01 -3.767413089e-01 4.98 -1.565939348e-01 -2.924479139e-01 -3.679043312e-01 5.00 -1.516037533e-01 -2.838667251e-01 -3.592774884e-01 5.02 -1.467656048e-01 -2.755218716e-01 -3.508522508e-01 5.04 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