# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2008--Sa-I-Lee-B--Fe-Ti # implementation = 2008--Sa-I--Fe-Ti--LAMMPS--ipr1 # composition = Fe3Ti # 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 4.980055655e+02 nan nan 0.90 4.623286210e+02 nan nan 0.92 4.290506016e+02 nan nan 0.94 3.980164216e+02 nan nan 0.96 3.690807267e+02 4.711026096e+02 nan 0.98 3.421072986e+02 4.398773733e+02 5.339445199e+02 1.00 3.169684950e+02 4.105928196e+02 5.004225680e+02 1.02 2.935447233e+02 3.831329345e+02 4.688497832e+02 1.04 2.717239466e+02 3.573884458e+02 4.391190266e+02 1.06 2.514012177e+02 3.332564404e+02 4.111288218e+02 1.08 2.324782432e+02 3.106400024e+02 3.847830565e+02 1.10 2.148629717e+02 2.894478717e+02 3.599906994e+02 1.12 1.984692087e+02 2.695941215e+02 3.366655343e+02 1.14 1.832162535e+02 2.509978538e+02 3.147259080e+02 1.16 1.690285588e+02 2.335829123e+02 2.940944929e+02 1.18 1.558354101e+02 2.172776111e+02 2.746980626e+02 1.20 1.435706258e+02 2.020144785e+02 2.564672792e+02 1.22 1.321722741e+02 1.877300152e+02 2.393364925e+02 1.24 1.215824078e+02 1.743644665e+02 2.232435508e+02 1.26 1.117468158e+02 1.618616069e+02 2.081296201e+02 1.28 1.026147886e+02 1.501685370e+02 1.939390150e+02 1.30 9.413889856e+01 1.392354917e+02 1.806190365e+02 1.32 8.627479444e+01 1.290156594e+02 1.681198196e+02 1.34 7.898100710e+01 1.194650111e+02 1.563941881e+02 1.36 7.221876813e+01 1.105421398e+02 1.453975171e+02 1.38 6.595183926e+01 1.022081082e+02 1.350876025e+02 1.40 6.014635229e+01 9.442630579e+01 1.254245369e+02 1.42 5.477065894e+01 8.716231322e+01 1.163705918e+02 1.44 4.979518989e+01 8.038377518e+01 1.078901057e+02 1.46 4.519232255e+01 7.406028000e+01 9.994937757e+01 1.48 4.093625710e+01 6.816324631e+01 9.251656601e+01 1.50 3.700290009e+01 6.266581603e+01 8.556159273e+01 1.52 3.336975533e+01 5.754275357e+01 7.905605121e+01 1.54 3.001582156e+01 5.277035082e+01 7.297311973e+01 1.56 2.692149651e+01 4.832633741e+01 6.728747856e+01 1.58 2.406848689e+01 4.418979625e+01 6.197523125e+01 1.60 2.143972406e+01 4.034108390e+01 5.701382973e+01 1.62 1.901928497e+01 3.676175539e+01 5.238200314e+01 1.64 1.679231801e+01 3.343449356e+01 4.805969011e+01 1.66 1.474497359e+01 3.034304228e+01 4.402797434e+01 1.68 1.286433902e+01 2.747214361e+01 4.026902336e+01 1.70 1.113837754e+01 2.480747859e+01 3.676603038e+01 1.72 9.555871167e+00 2.233561141e+01 3.350315895e+01 1.74 8.106367192e+00 2.004393683e+01 3.046549042e+01 1.76 6.780128027e+00 1.792063067e+01 2.763897406e+01 1.78 5.568084255e+00 1.595460311e+01 2.501037959e+01 1.80 4.461790661e+00 1.413545474e+01 2.256725219e+01 1.82 3.453385079e+00 1.245343523e+01 2.029786981e+01 1.84 2.535549839e+00 1.089940424e+01 1.819120264e+01 1.86 1.701475698e+00 9.464794828e+00 1.623687459e+01 1.88 9.448280685e-01 8.141578775e+00 1.442512688e+01 1.90 2.597154223e-01 6.922234109e+00 1.274678344e+01 1.92 -3.593402657e-01 5.799714454e+00 1.119321813e+01 1.94 -9.174311898e-01 4.767420186e+00 9.756323735e+00 1.96 -1.419289589e+00 3.819171291e+00 8.428482491e+00 1.98 -1.869311944e+00 2.949181814e+00 7.202538261e+00 2.00 -2.271581609e+00 2.152035825e+00 6.071770164e+00 2.02 -2.629889979e+00 1.422664802e+00 5.029867618e+00 2.04 -2.947756273e+00 7.563263429e-01 4.070906720e+00 2.06 -3.228446032e+00 1.485841390e-01 3.189327911e+00 2.08 -3.474988399e+00 -4.047108513e-01 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-3.208518270e+00 3.16 -2.105269104e+00 -2.787893397e+00 -3.143786412e+00 3.18 -2.050858371e+00 -2.726393256e+00 -3.079597893e+00 3.20 -1.997602222e+00 -2.665730484e+00 -3.016020359e+00 3.22 -1.945493491e+00 -2.605936765e+00 -2.953114038e+00 3.24 -1.894523162e+00 -2.547039114e+00 -2.890932303e+00 3.26 -1.844680580e+00 -2.489060265e+00 -2.829522203e+00 3.28 -1.795953643e+00 -2.432019032e+00 -2.768924950e+00 3.30 -1.748328973e+00 -2.375930637e+00 -2.709176385e+00 3.32 -1.701792085e+00 -2.320807020e+00 -2.650307401e+00 3.34 -1.656327525e+00 -2.266657127e+00 -2.592333462e+00 3.36 -1.611919013e+00 -2.213487172e+00 -2.535066026e+00 3.38 -1.568549557e+00 -2.161300887e+00 -2.478092302e+00 3.40 -1.526201571e+00 -2.110099748e+00 -2.422391497e+00 3.42 -1.484856971e+00 -2.059883185e+00 -2.368264474e+00 3.44 -1.444497270e+00 -2.010648780e+00 -2.315115628e+00 3.46 -1.405103659e+00 -1.962392446e+00 -2.262951080e+00 3.48 -1.366657086e+00 -1.915108594e+00 -2.211774504e+00 3.50 -1.329138321e+00 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-7.873176816e-01 -1.187240194e+00 -1.420208618e+00 3.88 -7.207026761e-01 -1.156957695e+00 -1.387313277e+00 3.90 -4.814362084e-01 -1.127374459e+00 -1.355198409e+00 3.92 -1.994000116e-01 -1.098475622e+00 -1.323849002e+00 3.94 -1.815581042e-01 -1.070246436e+00 -1.293250031e+00 3.96 -1.644444801e-01 -1.042672290e+00 -1.263386486e+00 3.98 -1.480426432e-01 -1.015738719e+00 -1.234243405e+00 4.00 -1.323356260e-01 -9.894314269e-01 -1.205805895e+00 4.02 -1.173060243e-01 -9.637362917e-01 -1.178059158e+00 4.04 -1.029360375e-01 -9.386393799e-01 -1.150988506e+00 4.06 -8.920751281e-02 -9.141269547e-01 -1.124579387e+00 4.08 -7.610199265e-02 -8.901653982e-01 -1.098817393e+00 4.10 -6.360076557e-02 -8.650915867e-01 -1.073688278e+00 4.12 -5.168491941e-02 -8.307517344e-01 -1.049177971e+00 4.14 -4.033539632e-02 -7.712929807e-01 -1.025272585e+00 4.16 -2.953304898e-02 -7.126225346e-01 -1.001958427e+00 4.18 -1.925869737e-02 -6.940619713e-01 -9.792220037e-01 4.20 -9.493185539e-03 -6.759224234e-01 -9.570500337e-01 4.22 -5.293553094e-04 -6.581939087e-01 -9.354294476e-01 4.24 6.011003429e-04 -6.408666268e-01 -9.143473949e-01 4.26 -3.843933399e-02 -6.239309604e-01 -8.937912474e-01 4.28 -3.338135550e-01 -6.073774760e-01 -8.737486020e-01 4.30 -1.855921732e-01 -5.911969244e-01 -8.542072825e-01 4.32 -1.810562786e-01 -5.753802403e-01 -8.351553409e-01 4.34 -1.766247330e-01 -5.599185426e-01 -8.165810582e-01 4.36 -1.722953151e-01 -5.448031330e-01 -7.984729444e-01 4.38 -1.680658439e-01 -5.300254954e-01 -7.808197381e-01 4.40 -1.639341782e-01 -5.155772944e-01 -7.636104055e-01 4.42 -1.598982170e-01 -5.014503743e-01 -7.468341392e-01 4.44 -1.559558985e-01 -4.876367568e-01 -7.304803562e-01 4.46 -1.521051999e-01 -4.741286399e-01 -7.145386965e-01 4.48 -1.483441375e-01 -4.609183954e-01 -6.989990201e-01 4.50 -1.446707652e-01 -4.479985672e-01 -6.838514049e-01 4.52 -1.410831752e-01 -4.353618688e-01 -6.690861436e-01 4.54 -1.375794968e-01 -4.230011814e-01 -6.546937409e-01 4.56 -1.341578961e-01 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