# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Ta # implementation = 2022--Fereidonnejad-R--Al-Ta--LAMMPS--ipr1 # composition = Al3Ta # 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 2022-10-04 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 8.493224206e+02 nan nan 0.92 7.966589435e+02 nan nan 0.94 7.471114897e+02 nan nan 0.96 7.005015003e+02 nan nan 0.98 6.566603943e+02 8.649295185e+02 nan 1.00 6.154290229e+02 8.146957989e+02 nan 1.02 5.766571528e+02 7.672579721e+02 8.100720457e+02 1.04 5.402029770e+02 7.224646531e+02 7.649029587e+02 1.06 5.059326529e+02 6.801724874e+02 7.221326444e+02 1.08 4.737198642e+02 6.402457320e+02 6.816378094e+02 1.10 4.434454070e+02 6.025558579e+02 6.433013407e+02 1.12 4.149967983e+02 5.669811728e+02 6.070120020e+02 1.14 3.882679056e+02 5.334064640e+02 5.726641454e+02 1.16 3.631585960e+02 5.017226589e+02 5.401574358e+02 1.18 3.395744052e+02 4.718265033e+02 5.093965897e+02 1.20 3.174262237e+02 4.436202567e+02 4.802911263e+02 1.22 2.966300003e+02 4.170114027e+02 4.527551301e+02 1.24 2.771064620e+02 3.919123750e+02 4.267070258e+02 1.26 2.587808483e+02 3.682402969e+02 4.020693639e+02 1.28 2.415826608e+02 3.459167350e+02 3.787686160e+02 1.30 2.254454260e+02 3.248674652e+02 3.567349813e+02 1.32 2.103064710e+02 3.050222511e+02 3.359022015e+02 1.34 1.961067118e+02 2.863146335e+02 3.162073849e+02 1.36 1.827904526e+02 2.686817313e+02 2.975908397e+02 1.38 1.703051965e+02 2.520640526e+02 2.799959143e+02 1.40 1.586014665e+02 2.364053153e+02 2.633688464e+02 1.42 1.476326363e+02 2.216522775e+02 2.476586191e+02 1.44 1.373547699e+02 2.077545766e+02 2.328168238e+02 1.46 1.277264710e+02 1.946645764e+02 2.187975301e+02 1.48 1.187087397e+02 1.823372227e+02 2.055571621e+02 1.50 1.102648374e+02 1.707299064e+02 1.930543804e+02 1.52 1.023601598e+02 1.598023331e+02 1.812499703e+02 1.54 9.496211549e+01 1.495164004e+02 1.701067353e+02 1.56 8.804001280e+01 1.398360808e+02 1.595893957e+02 1.58 8.156495174e+01 1.307273117e+02 1.496644925e+02 1.60 7.550972251e+01 1.221578899e+02 1.403002956e+02 1.62 6.984870944e+01 1.140973728e+02 1.314667172e+02 1.64 6.455780030e+01 1.065169842e+02 1.231352284e+02 1.66 5.961430062e+01 9.938952508e+01 1.152787812e+02 1.68 5.499685280e+01 9.268928901e+01 1.078717331e+02 1.70 5.068535973e+01 8.639198240e+01 1.008897766e+02 1.72 4.666091259e+01 8.047464847e+01 9.430987106e+01 1.74 4.290572278e+01 7.491559552e+01 8.811017894e+01 1.76 3.940305760e+01 6.969432890e+01 8.227000447e+01 1.78 3.613717953e+01 6.479148648e+01 7.676973567e+01 1.80 3.309328892e+01 6.018877768e+01 7.159078934e+01 1.82 3.025746986e+01 5.586892565e+01 6.671555852e+01 1.84 2.761663919e+01 5.181561243e+01 6.212736274e+01 1.86 2.515849823e+01 4.801342723e+01 5.781040079e+01 1.88 2.287148735e+01 4.444781718e+01 5.374970561e+01 1.90 2.074474306e+01 4.110504088e+01 4.993110172e+01 1.92 1.876805750e+01 3.797212439e+01 4.634116461e+01 1.94 1.693184023e+01 3.503681945e+01 4.296718210e+01 1.96 1.522708224e+01 3.228756411e+01 3.979711788e+01 1.98 1.364532190e+01 2.971344526e+01 3.681957661e+01 2.00 1.217861295e+01 2.730416326e+01 3.402377089e+01 2.02 1.081949422e+01 2.504999847e+01 3.139948995e+01 2.04 9.560961120e+00 2.294177954e+01 2.893706980e+01 2.06 8.396438769e+00 2.097085334e+01 2.662736491e+01 2.08 7.319756619e+00 1.912905663e+01 2.446172140e+01 2.10 6.325124560e+00 1.740868909e+01 2.243195147e+01 2.12 5.407110381e+00 1.580248795e+01 2.053030919e+01 2.14 4.560618535e+00 1.430360385e+01 1.874946748e+01 2.16 3.780870109e+00 1.290557808e+01 1.708249630e+01 2.18 3.063383963e+00 1.160232101e+01 1.552284187e+01 2.20 2.403958951e+00 1.038809170e+01 1.406430707e+01 2.22 1.798657160e+00 9.257478589e+00 1.270103264e+01 2.24 1.243788135e+00 8.205381230e+00 1.142747958e+01 2.26 7.358940040e-01 7.226993035e+00 1.023841224e+01 2.28 2.717354745e-01 6.317784917e+00 9.128882356e+00 2.30 -1.517213576e-01 5.473489856e+00 8.094213940e+00 2.32 -5.373174332e-01 4.690088259e+00 7.129988859e+00 2.34 -8.877124260e-01 3.963794153e+00 6.232033215e+00 2.36 -1.205395758e+00 3.291042117e+00 5.396404406e+00 2.38 -1.492696969e+00 2.668474899e+00 4.619378821e+00 2.40 -1.751795475e+00 2.092931754e+00 3.897440228e+00 2.42 -1.984729760e+00 1.561437381e+00 3.227268704e+00 2.44 -2.193406018e+00 1.071191471e+00 2.605730158e+00 2.46 -2.379606289e+00 6.195588514e-01 2.029866409e+00 2.48 -2.544996118e+00 2.040601309e-01 1.496885747e+00 2.50 -2.691131751e+00 -1.776371141e-01 1.004154001e+00 2.52 -2.819466912e+00 -5.277266734e-01 5.491860803e-01 2.54 -2.931359175e+00 -8.482715941e-01 1.296379209e-01 2.56 -3.028075953e+00 -1.141211617e+00 -2.567011133e-01 2.58 -3.110800134e+00 -1.408370216e+00 -6.119154502e-01 2.60 -3.180635375e+00 -1.651461247e+00 -9.379701615e-01 2.62 -3.238611083e+00 -1.872095224e+00 -1.236717432e+00 2.64 -3.285687092e+00 -2.071785254e+00 -1.509902713e+00 2.66 -3.322758062e+00 -2.251952641e+00 -1.759170547e+00 2.68 -3.350657612e+00 -2.413932172e+00 -1.986070075e+00 2.70 -3.370162201e+00 -2.558977121e+00 -2.192060274e+00 2.72 -3.381994771e+00 -2.688263968e+00 -2.378514905e+00 2.74 -3.386828178e+00 -2.802896848e+00 -2.546727197e+00 2.76 -3.385288402e+00 -2.903911767e+00 -2.697914301e+00 2.78 -3.377957569e+00 -2.992280569e+00 -2.833221490e+00 2.80 -3.365376785e+00 -3.068914682e+00 -2.953726142e+00 2.82 -3.348048795e+00 -3.134668663e+00 -3.060441523e+00 2.84 -3.326437501e+00 -3.190343530e+00 -3.154320345e+00 2.86 -3.300808646e+00 -3.236689918e+00 -3.236258157e+00 2.88 -3.271168901e+00 -3.274411052e+00 -3.307096544e+00 2.90 -3.239058545e+00 -3.304165549e+00 -3.367626155e+00 2.92 -3.204387701e+00 -3.326570063e+00 -3.418589572e+00 2.94 -3.167309932e+00 -3.342201788e+00 -3.460684020e+00 2.96 -3.128121260e+00 -3.351600803e+00 -3.494563940e+00 2.98 -3.087095478e+00 -3.355272297e+00 -3.520843412e+00 3.00 -3.044485642e+00 -3.353688661e+00 -3.540098455e+00 3.02 -3.000525461e+00 -3.347287499e+00 -3.552869201e+00 3.04 -2.955430608e+00 -3.336432554e+00 -3.559661949e+00 3.06 -2.909399938e+00 -3.321492227e+00 -3.560951107e+00 3.08 -2.862616635e+00 -3.303024592e+00 -3.557181033e+00 3.10 -2.815249282e+00 -3.281239611e+00 -3.548767771e+00 3.12 -2.767452860e+00 -3.256447993e+00 -3.536100692e+00 3.14 -2.719369685e+00 -3.228941856e+00 -3.519544045e+00 3.16 -2.671130280e+00 -3.198993466e+00 -3.499438428e+00 3.18 -2.622854195e+00 -3.166856460e+00 -3.476102172e+00 3.20 -2.574650767e+00 -3.132766999e+00 -3.449832647e+00 3.22 -2.526619830e+00 -3.096944858e+00 -3.420907506e+00 3.24 -2.478852383e+00 -3.059594445e+00 -3.389585847e+00 3.26 -2.431431201e+00 -3.020905762e+00 -3.356109318e+00 3.28 -2.384431417e+00 -2.981055313e+00 -3.320703161e+00 3.30 -2.337921054e+00 -2.940206955e+00 -3.283577194e+00 3.32 -2.291961526e+00 -2.898512696e+00 -3.244926738e+00 3.34 -2.246608097e+00 -2.856113451e+00 -3.204933497e+00 3.36 -2.201910315e+00 -2.813139748e+00 -3.163766379e+00 3.38 -2.157912406e+00 -2.769712392e+00 -3.121582284e+00 3.40 -2.114653642e+00 -2.725943094e+00 -3.078526832e+00 3.42 -2.072168685e+00 -2.681935053e+00 -3.034735062e+00 3.44 -2.030487896e+00 -2.637783512e+00 -2.990332086e+00 3.46 -1.989637630e+00 -2.593576272e+00 -2.945433704e+00 3.48 -1.949640493e+00 -2.549394179e+00 -2.900125197e+00 3.50 -1.910515593e+00 -2.505311578e+00 -2.853967420e+00 3.52 -1.872278754e+00 -2.461396743e+00 -2.805758741e+00 3.54 -1.834942726e+00 -2.417712275e+00 -2.757939444e+00 3.56 -1.798517360e+00 -2.374315477e+00 -2.712088875e+00 3.58 -1.763009780e+00 -2.331258705e+00 -2.666275728e+00 3.60 -1.728424526e+00 -2.288589698e+00 -2.620564772e+00 3.62 -1.694763688e+00 -2.246351884e+00 -2.575015306e+00 3.64 -1.662027024e+00 -2.204584666e+00 -2.529681518e+00 3.66 -1.630212063e+00 -2.163323691e+00 -2.484612820e+00 3.68 -1.599314194e+00 -2.122601100e+00 -2.439854167e+00 3.70 -1.569326745e+00 -2.082445761e+00 -2.395446355e+00 3.72 -1.540241051e+00 -2.042883483e+00 -2.351426303e+00 3.74 -1.512046506e+00 -2.003937222e+00 -2.307827313e+00 3.76 -1.484730616e+00 -1.965627261e+00 -2.264679322e+00 3.78 -1.458279036e+00 -1.927971391e+00 -2.222009135e+00 3.80 -1.432675603e+00 -1.890985065e+00 -2.179840638e+00 3.82 -1.407902366e+00 -1.854681547e+00 -2.138195012e+00 3.84 -1.383939606e+00 -1.819072049e+00 -2.097090918e+00 3.86 -1.360765863e+00 -1.784165852e+00 -2.056544683e+00 3.88 -1.338357957e+00 -1.749970426e+00 -2.016570466e+00 3.90 -1.316691012e+00 -1.716491527e+00 -1.977180421e+00 3.92 -1.295738487e+00 -1.683733294e+00 -1.938384843e+00 3.94 -1.275472212e+00 -1.651698336e+00 -1.900192310e+00 3.96 -1.255862437e+00 -1.620387804e+00 -1.862609810e+00 3.98 -1.236877896e+00 -1.589801459e+00 -1.825642870e+00 4.00 -1.218485882e+00 -1.559937737e+00 -1.789295666e+00 4.02 -1.201183133e+00 -1.530793797e+00 -1.753571130e+00 4.04 -1.191999359e+00 -1.502365568e+00 -1.718471054e+00 4.06 -1.194701791e+00 -1.474647790e+00 -1.683996182e+00 4.08 -1.150421921e+00 -1.447634046e+00 -1.650146296e+00 4.10 -1.127605709e+00 -1.421316792e+00 -1.616920302e+00 4.12 -1.106654377e+00 -1.395687377e+00 -1.584316302e+00 4.14 -1.086008221e+00 -1.370736070e+00 -1.552331668e+00 4.16 -1.065668755e+00 -1.346452067e+00 -1.520963109e+00 4.18 -1.045636914e+00 -1.322823511e+00 -1.490206730e+00 4.20 -1.025913071e+00 -1.299837501e+00 -1.460058093e+00 4.22 -1.006497080e+00 -1.277480103e+00 -1.430512269e+00 4.24 -9.873883108e-01 -1.255736361e+00 -1.401563888e+00 4.26 -9.685857027e-01 -1.234783485e+00 -1.373207187e+00 4.28 -9.500878093e-01 -1.218508410e+00 -1.345436049e+00 4.30 -9.318928476e-01 -1.216143115e+00 -1.318244049e+00 4.32 -9.139987429e-01 -1.222418517e+00 -1.291624485e+00 4.34 -8.964031696e-01 -1.208143492e+00 -1.265570417e+00 4.36 -8.791035879e-01 -1.189033469e+00 -1.240074697e+00 4.38 -8.620972762e-01 -1.170246100e+00 -1.215129995e+00 4.40 -8.450054726e-01 -1.151757111e+00 -1.190728833e+00 4.42 -8.206166203e-01 -1.133543360e+00 -1.166863604e+00 4.44 -7.594115514e-01 -1.115583123e+00 -1.143526597e+00 4.46 -5.399355556e-01 -1.097856369e+00 -1.120710019e+00 4.48 -2.792017516e-01 -1.080345009e+00 -1.098406010e+00 4.50 -2.735485808e-01 -1.063033111e+00 -1.076606669e+00 4.52 -2.680086729e-01 -1.045907056e+00 -1.055304059e+00 4.54 -2.625797718e-01 -1.028955646e+00 -1.034490232e+00 4.56 -2.572596633e-01 -1.012170139e+00 -1.014157235e+00 4.58 -2.520461749e-01 -9.955442174e-01 -9.942971269e-01 4.60 -2.469371752e-01 -9.790738832e-01 -9.749019844e-01 4.62 -2.419305732e-01 -9.627572937e-01 -9.559639161e-01 4.64 -2.370243185e-01 -9.465945368e-01 -9.374750685e-01 4.66 -2.322163997e-01 -9.305873624e-01 -9.194276344e-01 4.68 -2.275048450e-01 -9.147388817e-01 -9.018138595e-01 4.70 -2.228877208e-01 -8.990532505e-01 -8.846260479e-01 4.72 -2.183631315e-01 -8.835353504e-01 -8.678565672e-01 4.74 -2.139292188e-01 -8.681904819e-01 -8.514978527e-01 4.76 -2.095841613e-01 -8.530240830e-01 -8.355424106e-01 4.78 -2.053261737e-01 -8.380414807e-01 -8.199828207e-01 4.80 -2.011535064e-01 -8.232476843e-01 -8.048117383e-01 4.82 -1.970644447e-01 -8.086472222e-01 -7.900218960e-01 4.84 -1.930573083e-01 -7.942440245e-01 -7.756061036e-01 4.86 -1.891304508e-01 -7.800413489e-01 -7.615572492e-01 4.88 -1.852822589e-01 -7.660417459e-01 -7.478682981e-01 4.90 -1.815111519e-01 -7.522470584e-01 -7.345322922e-01 4.92 -1.774021450e-01 -7.376916569e-01 -7.208279586e-01 4.94 -1.677291079e-01 -7.096291971e-01 -6.971434437e-01 4.96 -1.390498076e-01 -6.270993355e-01 -6.285444694e-01 4.98 -7.495579563e-02 -3.931213676e-01 -4.112884774e-01 5.00 -9.347525443e-23 -4.336946374e-22 -4.725167190e-22 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 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