# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Schopf-D-Brommer-P-Frigan-B-Trebin-H-R--Al-Mn-Pd # implementation = 2012--Schopf-D--Al-Mn-Pd--LAMMPS--ipr1 # composition = AlMn3 # 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 nan nan nan 1.06 -6.643872426e+02 nan nan 1.08 -5.781563198e+02 nan nan 1.10 -4.992796388e+02 nan nan 1.12 -4.273032833e+02 nan nan 1.14 -3.618246199e+02 nan nan 1.16 -3.025790988e+02 nan nan 1.18 -2.492809651e+02 -5.518196597e+02 -6.997844271e+02 1.20 -2.016491056e+02 -4.795068495e+02 -6.184768609e+02 1.22 -1.594042238e+02 -4.132477881e+02 -5.435234191e+02 1.24 -1.222537753e+02 -3.528696166e+02 -4.745540665e+02 1.26 -8.989654362e+01 -2.981180353e+02 -4.111932397e+02 1.28 -6.202265590e+01 -2.487504063e+02 -3.531682274e+02 1.30 -3.831952553e+01 -2.045072191e+02 -3.002314261e+02 1.32 -1.848024133e+01 -1.651023381e+02 -2.521399155e+02 1.34 -2.207083614e+00 -1.302564468e+02 -2.086391111e+02 1.36 1.080492796e+01 -9.969555279e+01 -1.694743228e+02 1.38 2.088002086e+01 -7.312874754e+01 -1.343795468e+02 1.40 2.834856787e+01 -5.026424010e+01 -1.031124325e+02 1.42 3.354141563e+01 -3.082069578e+01 -7.548438537e+01 1.44 3.679236059e+01 -1.450893747e+01 -5.130187559e+01 1.46 3.843360606e+01 -1.023153627e+00 -3.036992116e+01 1.48 3.876313515e+01 9.944830799e+00 -1.249314114e+01 1.50 3.802274180e+01 1.869285427e+01 2.531701632e+00 1.52 3.644837655e+01 2.551241742e+01 1.490971250e+01 1.54 3.427256276e+01 3.070324473e+01 2.483956778e+01 1.56 3.173336778e+01 3.451244883e+01 3.252227583e+01 1.58 2.907407416e+01 3.708239474e+01 3.817071303e+01 1.60 2.650903212e+01 3.854353176e+01 4.200184338e+01 1.62 2.406276657e+01 3.901874278e+01 4.422691314e+01 1.64 2.172062014e+01 3.863289722e+01 4.505414955e+01 1.66 1.947867525e+01 3.752032284e+01 4.469728948e+01 1.68 1.733687159e+01 3.582255947e+01 4.337517815e+01 1.70 1.469904879e+01 3.368172509e+01 4.130529214e+01 1.72 1.193091081e+01 3.123683231e+01 3.869972276e+01 1.74 9.402040276e+00 2.862339729e+01 3.576830575e+01 1.76 7.108548595e+00 2.597485569e+01 3.272484578e+01 1.78 5.048930546e+00 2.342417229e+01 2.978530399e+01 1.80 3.233752043e+00 2.103723926e+01 2.705928925e+01 1.82 1.630821070e+00 1.880291868e+01 2.453140783e+01 1.84 2.161777036e-01 1.671325007e+01 2.218290803e+01 1.86 -1.029472283e+00 1.397984868e+01 1.999127290e+01 1.88 -2.121679926e+00 1.141998859e+01 1.793730342e+01 1.90 -3.072870269e+00 9.113159682e+00 1.570092419e+01 1.92 -3.894446463e+00 7.038675623e+00 1.310676884e+01 1.94 -4.598293484e+00 5.173893810e+00 1.075724728e+01 1.96 -5.197317633e+00 3.512370542e+00 8.632507261e+00 1.98 -5.705533178e+00 2.021758180e+00 6.713086634e+00 2.00 -6.137185364e+00 6.847524001e-01 4.990417453e+00 2.02 -6.504629501e+00 -5.095975034e-01 3.445985825e+00 2.04 -6.816972905e+00 -1.571586080e+00 2.052945389e+00 2.06 -7.080659146e+00 -2.511904883e+00 7.976540684e-01 2.08 -7.300836020e+00 -3.341360092e+00 -3.312371255e-01 2.10 -7.482148217e+00 -4.070173634e+00 -1.343700696e+00 2.12 -7.628832967e+00 -4.707747304e+00 -2.248965615e+00 2.14 -7.744480348e+00 -5.262708459e+00 -3.055739638e+00 2.16 -7.832257252e+00 -5.743067398e+00 -3.772174989e+00 2.18 -7.895128353e+00 -6.156621144e+00 -4.406256662e+00 2.20 -7.935829597e+00 -6.511409684e+00 -4.966356700e+00 2.22 -7.956575819e+00 -6.815782384e+00 -5.461308185e+00 2.24 -7.958769973e+00 -7.077637502e+00 -5.899563757e+00 2.26 -7.943110496e+00 -7.303344529e+00 -6.288007500e+00 2.28 -7.909926754e+00 -7.497304623e+00 -6.631422756e+00 2.30 -7.859440577e+00 -7.662424495e+00 -6.933062339e+00 2.32 -7.791888560e+00 -7.800878511e+00 -7.195468929e+00 2.34 -7.707507243e+00 -7.914574491e+00 -7.420999896e+00 2.36 -7.606410575e+00 -8.005268626e+00 -7.611929570e+00 2.38 -7.488705055e+00 -8.074364563e+00 -7.770188360e+00 2.40 -7.354568022e+00 -8.122849098e+00 -7.897333189e+00 2.42 -7.204516127e+00 -8.151372078e+00 -7.994571805e+00 2.44 -7.039703509e+00 -8.160271567e+00 -8.063026028e+00 2.46 -6.862109011e+00 -8.149621241e+00 -8.103974086e+00 2.48 -6.674271187e+00 -8.119299587e+00 -8.119321314e+00 2.50 -6.478576499e+00 -8.069104126e+00 -8.111859200e+00 2.52 -6.276572103e+00 -7.998914139e+00 -8.085122845e+00 2.54 -6.068825402e+00 -7.908911501e+00 -8.042554151e+00 2.56 -5.855290470e+00 -7.799784754e+00 -7.986646480e+00 2.58 -5.635790621e+00 -7.672788193e+00 -7.918609574e+00 2.60 -5.410317999e+00 -7.529548973e+00 -7.838725083e+00 2.62 -5.179126691e+00 -7.371821736e+00 -7.746977855e+00 2.64 -4.942586266e+00 -7.201298307e+00 -7.643464657e+00 2.66 -4.701047678e+00 -7.019492768e+00 -7.528570920e+00 2.68 -4.454832609e+00 -6.827643280e+00 -7.402874419e+00 2.70 -4.204203500e+00 -6.626651354e+00 -7.266941468e+00 2.72 -3.949330880e+00 -6.417185057e+00 -7.121291296e+00 2.74 -3.690213706e+00 -6.199862552e+00 -6.966405854e+00 2.76 -3.426526568e+00 -5.975349735e+00 -6.802736065e+00 2.78 -3.157321134e+00 -5.744435117e+00 -6.630701634e+00 2.80 -2.880245722e+00 -5.508036858e+00 -6.450696317e+00 2.82 -2.589767551e+00 -5.267099063e+00 -6.263084875e+00 2.84 -2.278112144e+00 -5.022473724e+00 -6.068212714e+00 2.86 -1.709355855e+00 -4.774853295e+00 -5.866416079e+00 2.88 -1.816738869e+00 -4.524680008e+00 -5.658054406e+00 2.90 -4.690042042e+00 -4.272004763e+00 -5.443572649e+00 2.92 -1.186514313e+01 -4.016216478e+00 -5.223578879e+00 2.94 -2.425157704e+01 -3.755472340e+00 -4.998924708e+00 2.96 -4.219527378e+01 -3.485230754e+00 -4.770724303e+00 2.98 -6.554448605e+01 -3.191413872e+00 -4.540253862e+00 3.00 -9.372064044e+01 -2.767777360e+00 -4.308749187e+00 3.02 -1.257985945e+02 -2.589816724e+00 -4.077180280e+00 3.04 -1.605925230e+02 -7.359520923e+00 -3.846119855e+00 3.06 -1.967456084e+02 -2.071626408e+01 -3.615748580e+00 3.08 -2.328257180e+02 -4.392826402e+01 -3.385909699e+00 3.10 -2.674088119e+02 -7.656804518e+01 -3.156091517e+00 3.12 -2.991595013e+02 -1.170924177e+02 -2.925268146e+00 3.14 -3.268990108e+02 -1.633177440e+02 -2.691360569e+00 3.16 -3.496584859e+02 -2.127899593e+02 -2.449737372e+00 3.18 -3.667188880e+02 -2.630616942e+02 -2.186172015e+00 3.20 -3.776284202e+02 -3.118818805e+02 -1.770289591e+00 3.22 -3.822077731e+02 -3.573151053e+02 -1.551534405e+00 3.24 -3.805396336e+02 -3.978061474e+02 -4.334089874e+00 3.26 -3.729428402e+02 -4.321993711e+02 -1.237525065e+01 3.28 -3.599398307e+02 -4.597271943e+02 -2.680721488e+01 3.30 -3.422148955e+02 -4.799789982e+02 -4.783133907e+01 3.32 -3.205688823e+02 -4.928559095e+02 -7.491970376e+01 3.34 -2.958726473e+02 -4.985227600e+02 -1.070145479e+02 3.36 -2.690243384e+02 -4.973542022e+02 -1.427137558e+02 3.38 -2.409084176e+02 -4.898884517e+02 -1.804381577e+02 3.40 -2.123619707e+02 -4.767815294e+02 -2.185731126e+02 3.42 -1.841480166e+02 -4.587650510e+02 -2.555799900e+02 3.44 -1.569336288e+02 -4.366149329e+02 -2.900844614e+02 3.46 -1.312764610e+02 -4.111208344e+02 -3.209301657e+02 3.48 -1.076168619e+02 -3.830657198e+02 -3.472149429e+02 3.50 -8.627714675e+01 -3.532047447e+02 -3.682998202e+02 3.52 -6.746455151e+01 -3.222510466e+02 -3.838042134e+02 3.54 -5.127769889e+01 -2.908641953e+02 -3.935877849e+02 3.56 -3.771762586e+01 -2.596411222e+02 -3.977236152e+02 3.58 -2.669851411e+01 -2.291105630e+02 -3.964648909e+02 3.60 -1.806155912e+01 -1.997292769e+02 -3.902090527e+02 3.62 -1.158805932e+01 -1.718806825e+02 -3.794626295e+02 3.64 -7.013172395e+00 -1.458741040e+02 -3.648057540e+02 3.66 -4.039063377e+00 -1.219468939e+02 -3.468632988e+02 3.68 -2.347235010e+00 -1.002660015e+02 -3.262765260e+02 3.70 -1.609886846e+00 -8.093182015e+01 -3.036827115e+02 3.72 -1.500079637e+00 -6.398154945e+01 -2.796947351e+02 3.74 -1.700679097e+00 -4.939499265e+01 -2.548887287e+02 3.76 -1.932096082e+00 -3.710056060e+01 -2.297939352e+02 3.78 -2.066880113e+00 -2.698167162e+01 -2.048852385e+02 3.80 -2.137862492e+00 -1.888366236e+01 -1.805787055e+02 3.82 -2.207090373e+00 -1.262086393e+01 -1.572305982e+02 3.84 -2.266484204e+00 -7.983595592e+00 -1.351363034e+02 3.86 -2.315214731e+00 -4.745122507e+00 -1.145320296e+02 3.88 -2.357659523e+00 -2.668101963e+00 -9.559646027e+01 3.90 -2.393919766e+00 -1.511005339e+00 -7.845417285e+01 3.92 -2.424226429e+00 -1.033829656e+00 -6.317879430e+01 3.94 -2.449217194e+00 -1.003252984e+00 -4.979695705e+01 3.96 -2.469223142e+00 -1.197401363e+00 -3.829240572e+01 3.98 -2.484471962e+00 -1.420408969e+00 -2.861053686e+01 4.00 -2.495196192e+00 -1.575506042e+00 -2.066216909e+01 4.02 -2.501612883e+00 -1.662868492e+00 -1.432865286e+01 4.04 -2.503907846e+00 -1.739272617e+00 -9.465902279e+00 4.06 -2.502259023e+00 -1.814843045e+00 -5.909056659e+00 4.08 -2.496836292e+00 -1.881428025e+00 -3.476985922e+00 4.10 -2.487809327e+00 -1.941239716e+00 -1.976778522e+00 4.12 -2.475344159e+00 -1.996845373e+00 -1.208245569e+00 4.14 -2.459608026e+00 -2.048208757e+00 -9.683218256e-01 4.16 -2.440767949e+00 -2.095296688e+00 -1.055276307e+00 4.18 -2.418993125e+00 -2.138472620e+00 -1.272666567e+00 4.20 -2.394454881e+00 -2.178018482e+00 -1.468321670e+00 4.22 -2.367326220e+00 -2.214064121e+00 -1.586404554e+00 4.24 -2.337782660e+00 -2.246719852e+00 -1.661453946e+00 4.26 -2.306002104e+00 -2.276096362e+00 -1.737509460e+00 4.28 -2.272163577e+00 -2.302300012e+00 -1.809636229e+00 4.30 -2.236446579e+00 -2.325422618e+00 -1.873858499e+00 4.32 -2.199033091e+00 -2.345545856e+00 -1.933783913e+00 4.34 -2.160102254e+00 -2.362748778e+00 -1.990519630e+00 4.36 -2.119833131e+00 -2.377108445e+00 -2.043709382e+00 4.38 -2.078404129e+00 -2.388699145e+00 -2.093513779e+00 4.40 -2.035990306e+00 -2.397595493e+00 -2.140227296e+00 4.42 -1.992762228e+00 -2.403873112e+00 -2.183935518e+00 4.44 -1.948887472e+00 -2.407605736e+00 -2.224660091e+00 4.46 -1.904528080e+00 -2.408868413e+00 -2.262431842e+00 4.48 -1.859840534e+00 -2.407738327e+00 -2.297284288e+00 4.50 -1.814971210e+00 -2.404292003e+00 -2.329233101e+00 4.52 -1.770062623e+00 -2.398607191e+00 -2.358285052e+00 4.54 -1.725246638e+00 -2.390763971e+00 -2.384450249e+00 4.56 -1.680645973e+00 -2.380841341e+00 -2.407735644e+00 4.58 -1.636375161e+00 -2.368920866e+00 -2.428153338e+00 4.60 -1.592536798e+00 -2.355082849e+00 -2.445715475e+00 4.62 -1.549223573e+00 -2.339409353e+00 -2.460438321e+00 4.64 -1.506518464e+00 -2.321982760e+00 -2.472342604e+00 4.66 -1.464494440e+00 -2.302884953e+00 -2.481451470e+00 4.68 -1.423212541e+00 -2.282198663e+00 -2.487793977e+00 4.70 -1.382723283e+00 -2.260004477e+00 -2.491401497e+00 4.72 -1.343067130e+00 -2.236384005e+00 -2.492310476e+00 4.74 -1.304273926e+00 -2.211417079e+00 -2.490560925e+00 4.76 -1.266364320e+00 -2.185183000e+00 -2.486197280e+00 4.78 -1.229350814e+00 -2.157760905e+00 -2.479268965e+00 4.80 -1.193236431e+00 -2.129226027e+00 -2.469826700e+00 4.82 -1.158014275e+00 -2.099654090e+00 -2.457926539e+00 4.84 -1.123671532e+00 -2.069118313e+00 -2.443627702e+00 4.86 -1.090195557e+00 -2.037690167e+00 -2.426993472e+00 4.88 -1.057575025e+00 -2.005439412e+00 -2.408089290e+00 4.90 -1.025798709e+00 -1.972433269e+00 -2.386983412e+00 4.92 -9.948455303e-01 -1.938737936e+00 -2.363748683e+00 4.94 -9.646527572e-01 -1.904416514e+00 -2.338459470e+00 4.96 -9.351471829e-01 -1.869529448e+00 -2.311192309e+00 4.98 -9.062721708e-01 -1.834136336e+00 -2.282027621e+00 5.00 -8.780589684e-01 -1.798294605e+00 -2.251048760e+00 5.02 -8.505786690e-01 -1.762058664e+00 -2.218340492e+00 5.04 -8.239117816e-01 -1.725482460e+00 -2.183990076e+00 5.06 -7.979669864e-01 -1.688616558e+00 -2.148087263e+00 5.08 -7.724301117e-01 -1.651510807e+00 -2.110724971e+00 5.10 -7.469597708e-01 -1.614213607e+00 -2.071996673e+00 5.12 -7.213645897e-01 -1.576771246e+00 -2.031997716e+00 5.14 -6.957155081e-01 -1.539228016e+00 -1.990826319e+00 5.16 -6.706921996e-01 -1.501626912e+00 -1.948582001e+00 5.18 -6.468760784e-01 -1.464009493e+00 -1.905364704e+00 5.20 -6.246719800e-01 -1.426415488e+00 -1.861275564e+00 5.22 -6.045195582e-01 -1.388885340e+00 -1.816417476e+00 5.24 -5.855232279e-01 -1.351459569e+00 -1.770892638e+00 5.26 -5.666649316e-01 -1.314178443e+00 -1.724803659e+00 5.28 -5.468957790e-01 -1.277082150e+00 -1.678252177e+00 5.30 -5.256354020e-01 -1.240208681e+00 -1.631341333e+00 5.32 -5.024814720e-01 -1.203593492e+00 -1.584172764e+00 5.34 -4.774497820e-01 -1.167254573e+00 -1.536846304e+00 5.36 -4.510347828e-01 -1.131210592e+00 -1.489461823e+00 5.38 -4.236952485e-01 -1.095481965e+00 -1.442113264e+00 5.40 -3.959993477e-01 -1.060090220e+00 -1.394891055e+00 5.42 -3.686757231e-01 -1.025089417e+00 -1.347888044e+00 5.44 -3.422676797e-01 -9.905440412e-01 -1.301195710e+00 5.46 -3.170364180e-01 -9.565211178e-01 -1.254907388e+00 5.48 -2.931795578e-01 -9.230987273e-01 -1.209114327e+00 5.50 -2.708923173e-01 -8.902848000e-01 -1.163895285e+00 5.52 -2.502648429e-01 -8.580394507e-01 -1.119299016e+00 5.54 -2.313102891e-01 -8.262319267e-01 -1.075362031e+00 5.56 -2.138839255e-01 -7.947533061e-01 -1.032125615e+00 5.58 -1.978448532e-01 -7.635201160e-01 -9.896811574e-01 5.60 -1.831616227e-01 -7.324952629e-01 -9.481634606e-01 5.62 -1.697694894e-01 -7.017763175e-01 -9.077160318e-01 5.64 -1.575824125e-01 -6.717284233e-01 -8.684421292e-01 5.66 -1.465018928e-01 -6.426453373e-01 -8.303010904e-01 5.68 -1.364232015e-01 -6.148025082e-01 -7.930881118e-01 5.70 -1.272415219e-01 -5.884033466e-01 -7.565988166e-01 5.72 -1.188535821e-01 -5.637714554e-01 -7.207284982e-01 5.74 -1.111587507e-01 -5.406328826e-01 -6.854778132e-01 5.76 -1.040632648e-01 -5.184785251e-01 -6.513177955e-01 5.78 -9.748210492e-02 -4.969110579e-01 -6.187204860e-01 5.80 -9.134086998e-02 -4.754196359e-01 -5.880718995e-01 5.82 -8.557715699e-02 -4.537045246e-01 -5.597413501e-01 5.84 -8.014187175e-02 -4.315700563e-01 -5.338551553e-01 5.86 -7.499988670e-02 -4.088209308e-01 -5.096042088e-01 5.88 -7.013184318e-02 -3.855277271e-01 -4.862964877e-01 5.90 -6.553094168e-02 -3.619083705e-01 -4.631530431e-01 5.92 -6.119862909e-02 -3.381551708e-01 -4.397093379e-01 5.94 -5.714382025e-02 -3.144620226e-01 -4.156360193e-01 5.96 -5.337906851e-02 -2.911491606e-01 -3.907425738e-01 5.98 -4.991653713e-02 -2.685454222e-01 -3.652893978e-01 6.00 -4.676450275e-02 -2.468947497e-01 -3.395708935e-01