# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2005--Lee-B-J-Wirth-B-D-Shim-J-H-et-al--Fe-Cu # implementation = 2005--Lee-B-J--Fe-Cu--LAMMPS--ipr1 # composition = CuFe3 # 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 6.236191724e+02 nan nan 0.80 5.783919432e+02 nan nan 0.82 5.362741222e+02 nan nan 0.84 4.970595838e+02 6.273495122e+02 nan 0.86 4.605554666e+02 5.853392894e+02 6.428343299e+02 0.88 4.265813407e+02 5.460007133e+02 6.014547009e+02 0.90 3.949684263e+02 5.091695379e+02 5.625964216e+02 0.92 3.655588611e+02 4.746913517e+02 5.261115152e+02 0.94 3.382050122e+02 4.424210006e+02 4.918604291e+02 0.96 3.127688307e+02 4.122220453e+02 4.597115683e+02 0.98 2.891212463e+02 3.839662486e+02 4.295408532e+02 1.00 2.671415992e+02 3.575330940e+02 4.012313020e+02 1.02 2.467171069e+02 3.328093309e+02 3.746726356e+02 1.04 2.277423644e+02 3.096885463e+02 3.497609034e+02 1.06 2.101188751e+02 2.880707622e+02 3.263981306e+02 1.08 1.937546113e+02 2.678620550e+02 3.044919838e+02 1.10 1.785636010e+02 2.489741982e+02 2.839554552e+02 1.12 1.644655416e+02 2.313243247e+02 2.647065637e+02 1.14 1.513854367e+02 2.148346097e+02 2.466680733e+02 1.16 1.392532562e+02 1.994319713e+02 2.297672254e+02 1.18 1.280036172e+02 1.850477889e+02 2.139354874e+02 1.20 1.175754850e+02 1.716176375e+02 1.991083138e+02 1.22 1.079118928e+02 1.590810384e+02 1.852249213e+02 1.24 9.895967914e+01 1.473812235e+02 1.722280756e+02 1.26 9.066924160e+01 1.364649136e+02 1.600638907e+02 1.28 8.299430607e+01 1.262821099e+02 1.486816386e+02 1.30 7.589171057e+01 1.167858975e+02 1.380335699e+02 1.32 6.932120273e+01 1.079322605e+02 1.280747441e+02 1.34 6.324525005e+01 9.967990748e+01 1.187628696e+02 1.36 5.762886214e+01 9.199010826e+01 1.100581524e+02 1.38 5.243942430e+01 8.482653892e+01 1.019231528e+02 1.40 4.764654162e+01 7.815513700e+01 9.432265116e+01 1.42 4.322189303e+01 7.194396458e+01 8.722351994e+01 1.44 3.913909463e+01 6.616307983e+01 8.059460361e+01 1.46 3.537357179e+01 6.078441583e+01 7.440660505e+01 1.48 3.190243941e+01 5.578166679e+01 6.863197829e+01 1.50 2.870438984e+01 5.113018086e+01 6.324482738e+01 1.52 2.575958807e+01 4.680685933e+01 5.822081074e+01 1.54 2.304957355e+01 4.279006186e+01 5.353705115e+01 1.56 2.055716847e+01 3.905951723e+01 4.917205050e+01 1.58 1.826639189e+01 3.559623955e+01 4.510560969e+01 1.60 1.616237944e+01 3.238244930e+01 4.131875269e+01 1.62 1.423130825e+01 2.940149923e+01 3.779365525e+01 1.64 1.246032674e+01 2.663780459e+01 3.451357735e+01 1.66 1.083748901e+01 2.407677759e+01 3.146279971e+01 1.68 9.351693510e+00 2.170476575e+01 2.862656375e+01 1.70 7.992625676e+00 1.950899399e+01 2.599101504e+01 1.72 6.750704402e+00 1.747751019e+01 2.354315003e+01 1.74 5.617031976e+00 1.559913401e+01 2.127076566e+01 1.76 4.583347338e+00 1.386340883e+01 1.916241202e+01 1.78 3.641982412e+00 1.226055656e+01 1.720734765e+01 1.80 2.785821339e+00 1.078143524e+01 1.539549739e+01 1.82 2.008262396e+00 9.417499136e+00 1.371741269e+01 1.84 1.303182471e+00 8.160761342e+00 1.216423420e+01 1.86 6.649038780e-01 7.003758585e+00 1.072765649e+01 1.88 8.816340873e-02 5.939518229e+00 9.399894843e+00 1.90 -4.319165551e-01 4.961527266e+00 8.173653988e+00 1.92 -8.998549875e-01 4.063703210e+00 7.042098576e+00 1.94 -1.319837350e+00 3.240366786e+00 5.998825447e+00 1.96 -1.695739035e+00 2.486216272e+00 5.037837462e+00 1.98 -2.031147213e+00 1.796303455e+00 4.153518903e+00 2.00 -2.329381216e+00 1.166011025e+00 3.340612268e+00 2.02 -2.593511515e+00 5.910314101e-01 2.594196467e+00 2.04 -2.826377427e+00 6.734688352e-02 1.909666260e+00 2.06 -3.030603596e+00 -4.087890681e-01 1.282712941e+00 2.08 -3.208615353e+00 -8.408692415e-01 7.093061242e-01 2.10 -3.362652911e+00 -1.232149107e+00 1.856766339e-01 2.12 -3.494782452e+00 -1.585662187e+00 -2.916996085e-01 2.14 -3.606913473e+00 -1.904234471e+00 -7.261167387e-01 2.16 -3.700815249e+00 -2.190497924e+00 -1.120653198e+00 2.18 -3.778107116e+00 -2.446903156e+00 -1.478185148e+00 2.20 -3.840286654e+00 -2.675731283e+00 -1.801399062e+00 2.22 -3.888733727e+00 -2.879105055e+00 -2.092803590e+00 2.24 -3.924719128e+00 -3.058999264e+00 -2.354740688e+00 2.26 -3.949412616e+00 -3.217250514e+00 -2.589396102e+00 2.28 -3.963890392e+00 -3.355566348e+00 -2.798809198e+00 2.30 -3.969142038e+00 -3.475533816e+00 -2.984882220e+00 2.32 -3.966076974e+00 -3.578627484e+00 -3.149388972e+00 2.34 -3.955530447e+00 -3.666216936e+00 -3.293982985e+00 2.36 -3.938269106e+00 -3.739573797e+00 -3.420205179e+00 2.38 -3.914996163e+00 -3.799878301e+00 -3.529491068e+00 2.40 -3.886356194e+00 -3.848224995e+00 -3.623177517e+00 2.42 -3.852939592e+00 -3.885608098e+00 -3.702509085e+00 2.44 -3.815286698e+00 -3.912913994e+00 -3.768643993e+00 2.46 -3.773891630e+00 -3.931154844e+00 -3.822659701e+00 2.48 -3.729205841e+00 -3.941114006e+00 -3.865558165e+00 2.50 -3.681641411e+00 -3.943501016e+00 -3.898270755e+00 2.52 -3.631574098e+00 -3.939007975e+00 -3.921662870e+00 2.54 -3.579346167e+00 -3.928274962e+00 -3.936538270e+00 2.56 -3.525269013e+00 -3.911893628e+00 -3.943643137e+00 2.58 -3.469625584e+00 -3.890410550e+00 -3.943669880e+00 2.60 -3.412672627e+00 -3.864330364e+00 -3.937260702e+00 2.62 -3.354642766e+00 -3.834118687e+00 -3.925010947e+00 2.64 -3.295746427e+00 -3.800204853e+00 -3.907472228e+00 2.66 -3.236173613e+00 -3.762984461e+00 -3.885155370e+00 2.68 -3.176095547e+00 -3.722821753e+00 -3.858533149e+00 2.70 -3.115666194e+00 -3.680051837e+00 -3.828042875e+00 2.72 -3.055023664e+00 -3.634982757e+00 -3.794088798e+00 2.74 -2.994291505e+00 -3.587897425e+00 -3.757044365e+00 2.76 -2.933579902e+00 -3.539055422e+00 -3.717254303e+00 2.78 -2.872986779e+00 -3.488694682e+00 -3.674783902e+00 2.80 -2.812598819e+00 -3.437033053e+00 -3.627657943e+00 2.82 -2.752492403e+00 -3.384269757e+00 -3.574024865e+00 2.84 -2.692734473e+00 -3.330586752e+00 -3.524466423e+00 2.86 -2.633383333e+00 -3.276149997e+00 -3.475488956e+00 2.88 -2.574489379e+00 -3.221110630e+00 -3.425334118e+00 2.90 -2.516095781e+00 -3.165606072e+00 -3.374194180e+00 2.92 -2.458239098e+00 -3.109761042e+00 -3.322245389e+00 2.94 -2.400949856e+00 -3.053688515e+00 -3.269649114e+00 2.96 -2.344253072e+00 -2.997490607e+00 -3.216552916e+00 2.98 -2.288168741e+00 -2.941259397e+00 -3.163091553e+00 3.00 -2.232712276e+00 -2.885077699e+00 -3.109387910e+00 3.02 -2.177894924e+00 -2.829019770e+00 -3.055553872e+00 3.04 -2.123724143e+00 -2.773151981e+00 -3.001691138e+00 3.06 -2.070203943e+00 -2.717533429e+00 -2.947891972e+00 3.08 -2.017335218e+00 -2.662216519e+00 -2.894239919e+00 3.10 -1.965116032e+00 -2.607247491e+00 -2.840810452e+00 3.12 -1.913541906e+00 -2.552666928e+00 -2.787671592e+00 3.14 -1.862606066e+00 -2.498510213e+00 -2.734884475e+00 3.16 -1.812299692e+00 -2.444807964e+00 -2.682503885e+00 3.18 -1.762612143e+00 -2.391586436e+00 -2.630578746e+00 3.20 -1.712799317e+00 -2.338867899e+00 -2.579152580e+00 3.22 -1.646786297e+00 -2.286670987e+00 -2.528263940e+00 3.24 -1.505846122e+00 -2.235011024e+00 -2.477946801e+00 3.26 -1.164736418e+00 -2.183900331e+00 -2.428230932e+00 3.28 -1.064712600e+00 -2.133348512e+00 -2.379142237e+00 3.30 -1.035755872e+00 -2.083362721e+00 -2.330703076e+00 3.32 -1.007689973e+00 -2.033947911e+00 -2.282932554e+00 3.34 -9.805119881e-01 -1.985107067e+00 -2.235846801e+00 3.36 -9.542188160e-01 -1.936841426e+00 -2.189459223e+00 3.38 -9.288071063e-01 -1.889150275e+00 -2.143780737e+00 3.40 -9.042731438e-01 -1.839461411e+00 -2.098819988e+00 3.42 -8.806126701e-01 -1.764274684e+00 -2.054583553e+00 3.44 -8.578206355e-01 -1.620344013e+00 -2.011076122e+00 3.46 -8.358908674e-01 -1.436000753e+00 -1.968300679e+00 3.48 -8.148156482e-01 -1.389178230e+00 -1.926258653e+00 3.50 -7.947542642e-01 -1.351903162e+00 -1.884950070e+00 3.52 -7.845096225e-01 -1.314983689e+00 -1.844373687e+00 3.54 -7.970415214e-01 -1.278405545e+00 -1.804527117e+00 3.56 -6.446831191e-01 -1.242154941e+00 -1.765406945e+00 3.58 -4.402279013e-01 -1.206218969e+00 -1.727008834e+00 3.60 -4.301563094e-01 -1.170586069e+00 -1.689327625e+00 3.62 -4.202891646e-01 -1.135246564e+00 -1.652357424e+00 3.64 -4.106237425e-01 -1.100193257e+00 -1.616091684e+00 3.66 -4.011572473e-01 -1.065422104e+00 -1.580523286e+00 3.68 -3.918868228e-01 -1.030932944e+00 -1.545644603e+00 3.70 -3.828095622e-01 -9.967302871e-01 -1.511447567e+00 3.72 -3.739225173e-01 -9.628241233e-01 -1.477923728e+00 3.74 -3.652227067e-01 -9.292307305e-01 -1.445064304e+00 3.76 -3.567071238e-01 -8.959734276e-01 -1.412860234e+00 3.78 -3.483727436e-01 -8.630832140e-01 -1.381302220e+00 3.80 -3.402165295e-01 -8.305992195e-01 -1.350380769e+00 3.82 -3.322354386e-01 -7.985688806e-01 -1.320086228e+00 3.84 -3.244264278e-01 -7.670477505e-01 -1.290408821e+00 3.86 -3.167864579e-01 -7.360988606e-01 -1.261338677e+00 3.88 -3.093124989e-01 -7.057915614e-01 -1.232865860e+00 3.90 -3.020015333e-01 -6.761998077e-01 -1.204980391e+00 3.92 -2.940978365e-01 -6.456831989e-01 -1.175060006e+00 3.94 -2.761421299e-01 -5.933029651e-01 -1.110173233e+00 3.96 -2.246067266e-01 -4.696246284e-01 -9.249259548e-01 3.98 -1.154035691e-01 -2.317792901e-01 -5.076854899e-01 4.00 -4.458906194e-23 -1.555106770e-22 -1.699514942e-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 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