# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Al-Mn # implementation = 2025--Sharifi-H--Fe-Al-Mn--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 2025-07-01 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 5.615149793e+02 nan nan 0.92 5.057095581e+02 nan nan 0.94 4.579004884e+02 nan nan 0.96 4.230580046e+02 nan nan 0.98 3.972809941e+02 5.987787220e+02 nan 1.00 3.770497864e+02 5.573667036e+02 nan 1.02 3.596344208e+02 5.176088448e+02 5.332263274e+02 1.04 3.437070540e+02 4.796988842e+02 4.883423176e+02 1.06 3.284393202e+02 4.472270016e+02 4.514310573e+02 1.08 3.133364132e+02 4.201846899e+02 4.226211813e+02 1.10 2.981390750e+02 3.968777110e+02 3.994142626e+02 1.12 2.827495299e+02 3.760904033e+02 3.799673268e+02 1.14 2.671761529e+02 3.569710692e+02 3.629469465e+02 1.16 2.514927224e+02 3.389409051e+02 3.474110028e+02 1.18 2.358088988e+02 3.216230134e+02 3.327148074e+02 1.20 2.202493698e+02 3.047873767e+02 3.184368713e+02 1.22 2.049395931e+02 2.883085375e+02 3.043205628e+02 1.24 1.899965034e+02 2.721333867e+02 2.902286441e+02 1.26 1.755229141e+02 2.562568773e+02 2.761080874e+02 1.28 1.616046076e+02 2.407039725e+02 2.619631390e+02 1.30 1.483093250e+02 2.255164789e+02 2.478349475e+02 1.32 1.356870425e+02 2.107436206e+02 2.337863669e+02 1.34 1.237711465e+02 1.964354974e+02 2.198908431e+02 1.36 1.125801126e+02 1.826387277e+02 2.062244788e+02 1.38 1.021194268e+02 1.693937296e+02 1.928605547e+02 1.40 9.238358556e+01 1.567332093e+02 1.798659345e+02 1.42 8.335805446e+01 1.446815211e+02 1.672988862e+02 1.44 7.502110627e+01 1.332546486e+02 1.552079543e+02 1.46 6.734549396e+01 1.224605940e+02 1.436315867e+02 1.48 6.029993527e+01 1.123000439e+02 1.325983110e+02 1.50 5.385040162e+01 1.027672072e+02 1.221272928e+02 1.52 4.796121569e+01 9.385071071e+01 1.122291107e+02 1.54 4.259596886e+01 8.553451014e+01 1.029066629e+02 1.56 3.771826337e+01 7.779877282e+01 9.415613518e+01 1.58 3.329230862e+01 7.062070612e+01 8.596797872e+01 1.60 2.928338590e+01 6.397531582e+01 7.832786786e+01 1.62 2.565818991e+01 5.783608348e+01 7.121760971e+01 1.64 2.238497583e+01 5.217556040e+01 6.461600538e+01 1.66 1.943363193e+01 4.696587890e+01 5.849965777e+01 1.68 1.677578961e+01 4.217918366e+01 5.284370966e+01 1.70 1.438490311e+01 3.778798894e+01 4.762250828e+01 1.72 1.223632141e+01 3.376546213e+01 4.281018810e+01 1.74 1.030728086e+01 3.008560394e+01 3.838116339e+01 1.76 8.576860223e+00 2.672339333e+01 3.431052345e+01 1.78 7.025915041e+00 2.365498355e+01 3.057432546e+01 1.80 5.636999110e+00 2.085781963e+01 2.714978539e+01 1.82 4.394276310e+00 1.831060261e+01 2.401537280e+01 1.84 3.283581557e+00 1.599330103e+01 2.115082280e+01 1.86 2.292294181e+00 1.388715142e+01 1.853708495e+01 1.88 1.409011564e+00 1.197464838e+01 1.615623092e+01 1.90 6.234096878e-01 1.023952103e+01 1.399134086e+01 1.92 -7.386836529e-02 8.666698080e+00 1.202639626e+01 1.94 -6.913022887e-01 7.242264124e+00 1.024619354e+01 1.96 -1.236575478e+00 5.953409563e+00 8.636287634e+00 1.98 -1.716649208e+00 4.788373269e+00 7.182963101e+00 2.00 -2.137840881e+00 3.736353022e+00 5.873188700e+00 2.02 -2.505894602e+00 2.787415677e+00 4.694592673e+00 2.04 -2.826030334e+00 1.932458268e+00 3.635519290e+00 2.06 -3.102993123e+00 1.163254009e+00 2.685183518e+00 2.08 -3.341095628e+00 4.723226778e-01 1.833611359e+00 2.10 -3.544255932e+00 -1.471839091e-01 1.071580682e+00 2.12 -3.716032100e+00 -7.015407903e-01 3.906047713e-01 2.14 -3.859653886e+00 -1.196500698e+00 -2.170910883e-01 2.16 -3.978052029e+00 -1.637336531e+00 -7.585983907e-01 2.18 -4.073884095e+00 -2.028880232e+00 -1.240358883e+00 2.20 -4.149558402e+00 -2.375558608e+00 -1.668205844e+00 2.22 -4.207256092e+00 -2.681426258e+00 -2.047409837e+00 2.24 -4.248951306e+00 -2.950195824e+00 -2.382725757e+00 2.26 -4.276429618e+00 -3.185265874e+00 -2.678439528e+00 2.28 -4.291304894e+00 -3.389746516e+00 -2.938412927e+00 2.30 -4.295034694e+00 -3.566482944e+00 -3.166125722e+00 2.32 -4.288934342e+00 -3.718077148e+00 -3.364714659e+00 2.34 -4.274189793e+00 -3.846907827e+00 -3.537008949e+00 2.36 -4.251869375e+00 -3.955148736e+00 -3.685562340e+00 2.38 -4.222934525e+00 -4.044785573e+00 -3.812681874e+00 2.40 -4.188249587e+00 -4.117631466e+00 -3.920453497e+00 2.42 -4.148590758e+00 -4.175341266e+00 -4.010764857e+00 2.44 -4.104654257e+00 -4.219424662e+00 -4.085325527e+00 2.46 -4.057063881e+00 -4.251258191e+00 -4.145684830e+00 2.48 -4.006386496e+00 -4.272095347e+00 -4.193246281e+00 2.50 -3.953132368e+00 -4.283077095e+00 -4.229282158e+00 2.52 -3.897693558e+00 -4.285242302e+00 -4.254947652e+00 2.54 -3.840495660e+00 -4.279536366e+00 -4.271292069e+00 2.56 -3.781890134e+00 -4.266819088e+00 -4.279268750e+00 2.58 -3.722188786e+00 -4.247874207e+00 -4.279743963e+00 2.60 -3.661667641e+00 -4.223432172e+00 -4.273504887e+00 2.62 -3.600570474e+00 -4.194106501e+00 -4.261266778e+00 2.64 -3.539112019e+00 -4.160471951e+00 -4.243679444e+00 2.66 -3.477480886e+00 -4.123074930e+00 -4.221333090e+00 2.68 -3.415842212e+00 -4.082394726e+00 -4.194763599e+00 2.70 -3.354340066e+00 -4.038864888e+00 -4.164457340e+00 2.72 -3.293099637e+00 -3.992877220e+00 -4.130855520e+00 2.74 -3.232316237e+00 -3.944785430e+00 -4.094358147e+00 2.76 -3.172842722e+00 -3.894908494e+00 -4.055327648e+00 2.78 -3.113888954e+00 -3.843533728e+00 -4.014092155e+00 2.80 -3.054699362e+00 -3.790919608e+00 -3.970948513e+00 2.82 -2.996174231e+00 -3.737298359e+00 -3.926165027e+00 2.84 -2.938335537e+00 -3.682878319e+00 -3.879985403e+00 2.86 -2.879757848e+00 -3.627846109e+00 -3.832712859e+00 2.88 -2.816004173e+00 -3.572368614e+00 -3.784764324e+00 2.90 -2.759034037e+00 -3.516594804e+00 -3.735714875e+00 2.92 -2.704849898e+00 -3.460657393e+00 -3.685931556e+00 2.94 -2.651520350e+00 -3.404674357e+00 -3.635644801e+00 2.96 -2.599053416e+00 -3.348750322e+00 -3.584982609e+00 2.98 -2.547453374e+00 -3.292977832e+00 -3.534059456e+00 3.00 -2.496721265e+00 -3.237438506e+00 -3.482977535e+00 3.02 -2.446855356e+00 -3.182112901e+00 -3.431827881e+00 3.04 -2.397851540e+00 -3.125864448e+00 -3.380691409e+00 3.06 -2.349703700e+00 -3.067685508e+00 -3.329639856e+00 3.08 -2.302404032e+00 -3.013898780e+00 -3.278736650e+00 3.10 -2.255943329e+00 -2.960723359e+00 -3.228037697e+00 3.12 -2.210311228e+00 -2.908105383e+00 -3.177592104e+00 3.14 -2.165496436e+00 -2.856073525e+00 -3.127442836e+00 3.16 -2.121486921e+00 -2.804651823e+00 -3.077627322e+00 3.18 -2.078270083e+00 -2.753860180e+00 -3.028178001e+00 3.20 -2.035832903e+00 -2.703714811e+00 -2.979122819e+00 3.22 -1.994162070e+00 -2.654228657e+00 -2.930485690e+00 3.24 -1.953244092e+00 -2.605411746e+00 -2.882286905e+00 3.26 -1.913065393e+00 -2.557271533e+00 -2.834543514e+00 3.28 -1.873612392e+00 -2.509813197e+00 -2.787269663e+00 3.30 -1.834871577e+00 -2.463039917e+00 -2.740476907e+00 3.32 -1.796829555e+00 -2.416953112e+00 -2.694174494e+00 3.34 -1.759473109e+00 -2.371552665e+00 -2.648369617e+00 3.36 -1.722789229e+00 -2.326837119e+00 -2.603067645e+00 3.38 -1.686765152e+00 -2.282803853e+00 -2.558272335e+00 3.40 -1.651388380e+00 -2.239449246e+00 -2.513986017e+00 3.42 -1.616646705e+00 -2.196768812e+00 -2.470209765e+00 3.44 -1.582528219e+00 -2.154757335e+00 -2.426943552e+00 3.46 -1.549021325e+00 -2.113408975e+00 -2.384186385e+00 3.48 -1.516114742e+00 -2.072717370e+00 -2.341822908e+00 3.50 -1.483797510e+00 -2.032675731e+00 -2.296983451e+00 3.52 -1.452058987e+00 -1.993276911e+00 -2.240888898e+00 3.54 -1.420888847e+00 -1.954513483e+00 -2.186052823e+00 3.56 -1.390277073e+00 -1.916377797e+00 -2.146596692e+00 3.58 -1.360213957e+00 -1.878862034e+00 -2.107645935e+00 3.60 -1.330690082e+00 -1.841958254e+00 -2.069193680e+00 3.62 -1.301696322e+00 -1.805658435e+00 -2.031232842e+00 3.64 -1.273223827e+00 -1.769954510e+00 -1.993756174e+00 3.66 -1.245264016e+00 -1.734838396e+00 -1.956756310e+00 3.68 -1.217808561e+00 -1.700302021e+00 -1.920225803e+00 3.70 -1.190849379e+00 -1.666337347e+00 -1.884157153e+00 3.72 -1.164378622e+00 -1.632936383e+00 -1.848542842e+00 3.74 -1.138388662e+00 -1.600091208e+00 -1.813375352e+00 3.76 -1.112872079e+00 -1.567793980e+00 -1.778647189e+00 3.78 -1.087821655e+00 -1.536036946e+00 -1.744350901e+00 3.80 -1.063230355e+00 -1.504812449e+00 -1.710479089e+00 3.82 -1.039091323e+00 -1.474112939e+00 -1.677024423e+00 3.84 -1.015397866e+00 -1.443930973e+00 -1.643979650e+00 3.86 -9.921434485e-01 -1.414259221e+00 -1.611337602e+00 3.88 -9.693216780e-01 -1.385090466e+00 -1.579091207e+00 3.90 -9.469262985e-01 -1.356417606e+00 -1.547233489e+00 3.92 -9.249511806e-01 -1.328233656e+00 -1.515757574e+00 3.94 -9.033903127e-01 -1.300531743e+00 -1.484656695e+00 3.96 -8.822377930e-01 -1.273305107e+00 -1.453924192e+00 3.98 -8.614878219e-01 -1.246547102e+00 -1.423553516e+00 4.00 -8.411346944e-01 -1.220251186e+00 -1.393538230e+00 4.02 -8.217032173e-01 -1.194410927e+00 -1.363872009e+00 4.04 -8.085502938e-01 -1.169019995e+00 -1.334548643e+00 4.06 -7.298781907e-01 -1.144072160e+00 -1.305562034e+00 4.08 -4.396802793e-01 -1.119561287e+00 -1.276906203e+00 4.10 -4.249146803e-01 -1.095481336e+00 -1.248575288e+00 4.12 -4.099584087e-01 -1.071826357e+00 -1.220563543e+00 4.14 -3.953726317e-01 -1.048590485e+00 -1.192865343e+00 4.16 -3.811436988e-01 -1.025767937e+00 -1.165475187e+00 4.18 -3.672587769e-01 -1.003353012e+00 -1.138387697e+00 4.20 -3.537058649e-01 -9.813400819e-01 -1.111597625e+00 4.22 -3.404737936e-01 -9.597235935e-01 -1.085099853e+00 4.24 -3.275522128e-01 -9.384980618e-01 -1.058889401e+00 4.26 -3.149315674e-01 -9.176410094e-01 -1.032961430e+00 4.28 -3.026030633e-01 -8.968713470e-01 -1.007311249e+00 4.30 -2.905586258e-01 -8.738542467e-01 -9.819343216e-01 4.32 -2.787908515e-01 -8.381589848e-01 -9.568262725e-01 4.34 -2.672929563e-01 -8.132937880e-01 -9.319828972e-01 4.36 -2.560587197e-01 -7.973105262e-01 -9.074001707e-01 4.38 -2.450824294e-01 -7.815866023e-01 -8.830742575e-01 4.40 -2.339768709e-01 -7.661187204e-01 -8.590015225e-01 4.42 -2.159965497e-01 -7.509036227e-01 -8.351785430e-01 4.44 -1.703747733e-01 -7.359380875e-01 -8.116021208e-01 4.46 -6.085828512e-02 -7.212189268e-01 -7.882692956e-01 4.48 1.606042155e-02 -7.067429844e-01 -7.651773592e-01 4.50 1.735400036e-02 -6.925071338e-01 -7.423238696e-01 4.52 1.859467547e-02 -6.785082765e-01 -7.197066662e-01 4.54 1.978389603e-02 -6.647433402e-01 -6.973238854e-01 4.56 2.092308326e-02 -6.512092771e-01 -6.751739763e-01 4.58 2.201363053e-02 -6.379030629e-01 -6.532557163e-01 4.60 2.305690333e-02 -6.248216948e-01 -6.315682271e-01 4.62 2.405423940e-02 -6.119621908e-01 -6.101109903e-01 4.64 2.500694882e-02 -5.993215881e-01 -5.888838625e-01 4.66 2.591631416e-02 -5.868969425e-01 -5.678870895e-01 4.68 2.678359064e-02 -5.746853271e-01 -5.471213200e-01 4.70 2.761000636e-02 -5.626838314e-01 -5.265876179e-01 4.72 2.839676249e-02 -5.508895610e-01 -5.062874726e-01 4.74 2.914503354e-02 -5.392996362e-01 -4.862228080e-01 4.76 2.985596762e-02 -5.279111922e-01 -4.663959893e-01 4.78 3.053068670e-02 -5.167213776e-01 -4.468098268e-01 4.80 3.117028695e-02 -5.057273548e-01 -4.274675771e-01 4.82 3.177583901e-02 -4.949262990e-01 -4.083729412e-01 4.84 3.234838835e-02 -4.843153983e-01 -3.895300585e-01 4.86 3.288895559e-02 -4.738918528e-01 -3.709434975e-01 4.88 3.339853688e-02 -4.636528751e-01 -3.526182418e-01 4.90 3.387810421e-02 -4.535956893e-01 -3.345596715e-01 4.92 3.421884216e-02 -4.430405294e-01 -3.163330526e-01 4.94 3.299449144e-02 -4.233466719e-01 -2.926943156e-01 4.96 2.662654145e-02 -3.689790902e-01 -2.490674960e-01 4.98 1.237948796e-02 -2.262148558e-01 -1.522942056e-01 5.00 -6.288820678e-23 -3.833114815e-22 -2.776476364e-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 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