# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2010--Lee-E-Lee-B-J--Fe-Al # implementation = 2010--Lee-E--Fe-Al--LAMMPS--ipr1 # composition = AlFe3 # 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 4.443000824e+02 nan nan 0.80 4.134277207e+02 nan nan 0.82 3.845802754e+02 nan nan 0.84 3.576293564e+02 4.314676421e+02 nan 0.86 3.324545132e+02 4.040027927e+02 4.682433123e+02 0.88 3.089427535e+02 3.781828053e+02 4.397593018e+02 0.90 2.869880910e+02 3.539126838e+02 4.129015642e+02 0.92 2.664911200e+02 3.311027750e+02 3.875809681e+02 0.94 2.473586152e+02 3.096684741e+02 3.637131116e+02 0.96 2.295031558e+02 2.895299464e+02 3.412180784e+02 0.98 2.128427711e+02 2.706118641e+02 3.200202062e+02 1.00 1.973006091e+02 2.528431571e+02 3.000478664e+02 1.02 1.828046228e+02 2.361567777e+02 2.812332549e+02 1.04 1.692872771e+02 2.204894778e+02 2.635121940e+02 1.06 1.566852722e+02 2.057815984e+02 2.468239440e+02 1.08 1.449392842e+02 1.919768704e+02 2.311110237e+02 1.10 1.339937209e+02 1.790222267e+02 2.163190416e+02 1.12 1.237964928e+02 1.668676237e+02 2.023965338e+02 1.14 1.142987973e+02 1.554658734e+02 1.892948116e+02 1.16 1.054549165e+02 1.447724844e+02 1.769678161e+02 1.18 9.722202675e+01 1.347455113e+02 1.653719805e+02 1.20 8.956001998e+01 1.253454127e+02 1.544660989e+02 1.22 8.243133579e+01 1.165349167e+02 1.442112031e+02 1.24 7.580080371e+01 1.082788943e+02 1.345704439e+02 1.26 6.963549496e+01 1.005442388e+02 1.255089799e+02 1.28 6.390458332e+01 9.329975285e+01 1.169938717e+02 1.30 5.857921434e+01 8.651604114e+01 1.089939807e+02 1.32 5.363238262e+01 8.016540895e+01 1.014798745e+02 1.34 4.903881651e+01 7.422176653e+01 9.442373582e+01 1.36 4.477486979e+01 6.866053867e+01 8.779927706e+01 1.38 4.081842008e+01 6.345857916e+01 8.158165880e+01 1.40 3.714877338e+01 5.859409010e+01 7.574741270e+01 1.42 3.374657443e+01 5.404654561e+01 7.027436825e+01 1.44 3.059372268e+01 4.979661973e+01 6.514158347e+01 1.46 2.767329324e+01 4.582611836e+01 6.032927913e+01 1.48 2.496946287e+01 4.211791495e+01 5.581877634e+01 1.50 2.246744036e+01 3.865588975e+01 5.159243749e+01 1.52 2.015340131e+01 3.542487245e+01 4.763361021e+01 1.54 1.801442691e+01 3.241058803e+01 4.392657425e+01 1.56 1.603844642e+01 2.959960550e+01 4.045649118e+01 1.58 1.421418332e+01 2.697928973e+01 3.720935666e+01 1.60 1.253110472e+01 2.453775567e+01 3.417195528e+01 1.62 1.097937395e+01 2.226382541e+01 3.133181773e+01 1.64 9.549806022e+00 2.014698743e+01 2.867718022e+01 1.66 8.233825978e+00 1.817735826e+01 2.619694606e+01 1.68 7.023429715e+00 1.634564620e+01 2.388064925e+01 1.70 5.911147330e+00 1.464311716e+01 2.171841999e+01 1.72 4.890008718e+00 1.306156233e+01 1.970095207e+01 1.74 3.953511336e+00 1.159326777e+01 1.781947187e+01 1.76 3.095589987e+00 1.023098562e+01 1.606570912e+01 1.78 2.310588489e+00 8.967906951e+00 1.443186917e+01 1.80 1.593233144e+00 7.797636242e+00 1.291060673e+01 1.82 9.386078570e-01 6.714167163e+00 1.149500101e+01 1.84 3.421308432e-01 5.711859838e+00 1.017853223e+01 1.86 -2.004672088e-01 4.785419333e+00 8.955059310e+00 1.88 -6.931635794e-01 3.929875409e+00 7.818798826e+00 1.90 -1.139662672e+00 3.140563397e+00 6.764305065e+00 1.92 -1.543413950e+00 2.413106183e+00 5.786451153e+00 1.94 -1.907628722e+00 1.743397210e+00 4.880411214e+00 1.96 -2.235295876e+00 1.127584456e+00 4.041643467e+00 1.98 -2.529196589e+00 5.620553364e-01 3.265874268e+00 2.00 -2.791918111e+00 4.342245586e-02 2.549082985e+00 2.02 -3.025866651e+00 -4.314898009e-01 1.887487726e+00 2.04 -3.233279450e+00 -8.656579252e-01 1.277531809e+00 2.06 -3.416236062e+00 -1.261871193e+00 7.158710020e-01 2.08 -3.576668924e+00 -1.622742901e+00 1.993614306e-01 2.10 -3.716373093e+00 -1.950720942e+00 -2.749518328e-01 2.12 -3.837012836e+00 -2.248097771e+00 -7.098455656e-01 2.14 -3.940136165e+00 -2.517019796e+00 -1.107928596e+00 2.16 -4.027188735e+00 -2.759496212e+00 -1.471651442e+00 2.18 -4.099497082e+00 -2.977407332e+00 -1.803315421e+00 2.20 -4.158297319e+00 -3.172512423e+00 -2.105081254e+00 2.22 -4.204735476e+00 -3.346457090e+00 -2.378977203e+00 2.24 -4.239873664e+00 -3.500780217e+00 -2.626906738e+00 2.26 -4.264695833e+00 -3.636920513e+00 -2.850655804e+00 2.28 -4.280113150e+00 -3.756222661e+00 -3.051899655e+00 2.30 -4.286969024e+00 -3.859943114e+00 -3.232209338e+00 2.32 -4.286043794e+00 -3.949255539e+00 -3.393057782e+00 2.34 -4.278059115e+00 -4.025255948e+00 -3.535825576e+00 2.36 -4.263682040e+00 -4.088967515e+00 -3.661806399e+00 2.38 -4.243528842e+00 -4.141345114e+00 -3.772212158e+00 2.40 -4.218168569e+00 -4.183279163e+00 -3.868177835e+00 2.42 -4.188126375e+00 -4.215580414e+00 -3.950766052e+00 2.44 -4.153886608e+00 -4.238971517e+00 -4.020971387e+00 2.46 -4.115895713e+00 -4.254306110e+00 -4.079724439e+00 2.48 -4.074564917e+00 -4.262233554e+00 -4.127895667e+00 2.50 -4.030272750e+00 -4.263343810e+00 -4.166299002e+00 2.52 -3.983367381e+00 -4.258219758e+00 -4.195695260e+00 2.54 -3.934168806e+00 -4.247403723e+00 -4.216795355e+00 2.56 -3.882970881e+00 -4.231400074e+00 -4.230263329e+00 2.58 -3.830043216e+00 -4.210677662e+00 -4.236719208e+00 2.60 -3.775632938e+00 -4.185672100e+00 -4.236741693e+00 2.62 -3.719966340e+00 -4.156787922e+00 -4.230870692e+00 2.64 -3.663250405e+00 -4.124400587e+00 -4.219609708e+00 2.66 -3.605674235e+00 -4.088858380e+00 -4.203428091e+00 2.68 -3.547410373e+00 -4.050484183e+00 -4.182763150e+00 2.70 -3.488616035e+00 -4.009577142e+00 -4.158022148e+00 2.72 -3.429434261e+00 -3.966414227e+00 -4.129584181e+00 2.74 -3.369994978e+00 -3.921251701e+00 -4.097801942e+00 2.76 -3.310415993e+00 -3.874326491e+00 -4.063003353e+00 2.78 -3.250803912e+00 -3.825857474e+00 -4.025258938e+00 2.80 -3.191254998e+00 -3.776046692e+00 -3.982747487e+00 2.82 -3.131855967e+00 -3.725080473e+00 -3.933758101e+00 2.84 -3.072684726e+00 -3.673130500e+00 -3.888121564e+00 2.86 -3.013811056e+00 -3.620354797e+00 -3.842615671e+00 2.88 -2.955297253e+00 -3.566898664e+00 -3.795623203e+00 2.90 -2.897198715e+00 -3.512895545e+00 -3.747337554e+00 2.92 -2.839564493e+00 -3.458467844e+00 -3.697937584e+00 2.94 -2.782437795e+00 -3.403727688e+00 -3.647588566e+00 2.96 -2.725856460e+00 -3.348777640e+00 -3.596443078e+00 2.98 -2.669853395e+00 -3.293711370e+00 -3.544641850e+00 3.00 -2.614456974e+00 -3.238614274e+00 -3.492314543e+00 3.02 -2.559691419e+00 -3.183564065e+00 -3.439580492e+00 3.04 -2.505577143e+00 -3.128631314e+00 -3.386549401e+00 3.06 -2.452131072e+00 -3.073879963e+00 -3.333321989e+00 3.08 -2.399366939e+00 -3.019367801e+00 -3.279990607e+00 3.10 -2.347295562e+00 -2.965146910e+00 -3.226639804e+00 3.12 -2.295925094e+00 -2.911264082e+00 -3.173346866e+00 3.14 -2.245261262e+00 -2.857761205e+00 -3.120182321e+00 3.16 -2.195307576e+00 -2.804675630e+00 -3.067210405e+00 3.18 -2.146065536e+00 -2.752040504e+00 -3.014489507e+00 3.20 -2.096530908e+00 -2.699885090e+00 -2.962072582e+00 3.22 -2.023894220e+00 -2.648235060e+00 -2.910007535e+00 3.24 -1.859724485e+00 -2.597112772e+00 -2.858337584e+00 3.26 -1.536634498e+00 -2.546537520e+00 -2.807101601e+00 3.28 -1.448539442e+00 -2.496525780e+00 -2.756334425e+00 3.30 -1.413303277e+00 -2.447091426e+00 -2.706067160e+00 3.32 -1.378849736e+00 -2.398245941e+00 -2.656327452e+00 3.34 -1.345172056e+00 -2.349998608e+00 -2.607139744e+00 3.36 -1.312262930e+00 -2.302356689e+00 -2.558525524e+00 3.38 -1.280114581e+00 -2.255325134e+00 -2.510503543e+00 3.40 -1.248718823e+00 -2.205959451e+00 -2.463090032e+00 3.42 -1.218067122e+00 -2.127087873e+00 -2.416298894e+00 3.44 -1.188150654e+00 -1.967362643e+00 -2.370141887e+00 3.46 -1.158960351e+00 -1.756810248e+00 -2.324628797e+00 3.48 -1.130486946e+00 -1.709192828e+00 -2.279767596e+00 3.50 -1.102520887e+00 -1.673146519e+00 -2.235564590e+00 3.52 -1.065794718e+00 -1.637627433e+00 -2.192024557e+00 3.54 -9.906405185e-01 -1.602629059e+00 -2.149150874e+00 3.56 -8.037841290e-01 -1.568144219e+00 -2.106945640e+00 3.58 -4.402279013e-01 -1.534165137e+00 -2.065409781e+00 3.60 -4.301563094e-01 -1.500683493e+00 -2.024543160e+00 3.62 -4.202891646e-01 -1.467690475e+00 -1.984344668e+00 3.64 -4.106237425e-01 -1.435176830e+00 -1.944812312e+00 3.66 -4.011572473e-01 -1.403132910e+00 -1.905943304e+00 3.68 -3.918868228e-01 -1.371548715e+00 -1.867734129e+00 3.70 -3.828095623e-01 -1.340413932e+00 -1.830180623e+00 3.72 -3.739225173e-01 -1.309717979e+00 -1.793278034e+00 3.74 -3.652227067e-01 -1.279450037e+00 -1.757021083e+00 3.76 -3.567071238e-01 -1.249599088e+00 -1.721404024e+00 3.78 -3.483727437e-01 -1.220153950e+00 -1.686420690e+00 3.80 -3.402165295e-01 -1.191103316e+00 -1.652064547e+00 3.82 -3.322354386e-01 -1.162435783e+00 -1.618328733e+00 3.84 -3.244264278e-01 -1.134139898e+00 -1.585206101e+00 3.86 -3.167864579e-01 -1.106204190e+00 -1.552689257e+00 3.88 -3.093124989e-01 -1.078617214e+00 -1.520770592e+00 3.90 -3.020015334e-01 -1.051367598e+00 -1.489442318e+00 3.92 -2.940978365e-01 -1.021948615e+00 -1.455469580e+00 3.94 -2.761421299e-01 -9.589937336e-01 -1.377989054e+00 3.96 -2.246067266e-01 -7.836970593e-01 -1.150279062e+00 3.98 -1.154035691e-01 -4.096953788e-01 -6.320018504e-01 4.00 -4.458906194e-23 -2.256623566e-22 -2.503512803e-22 4.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.00 0.000000000e+00 0.000000000e+00 0.000000000e+00 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 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00