# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Liyanage-L-S-I-Kim-S-G-Houze-J-et-al--Fe-C # implementation = 2014--Liyanage-L-S-I--Fe-C--LAMMPS--ipr2 # composition = C3Fe # 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 4.244064945e+02 nan nan 0.86 3.834318396e+02 nan nan 0.88 3.457526831e+02 nan nan 0.90 3.112118795e+02 nan nan 0.92 2.796463415e+02 2.646045608e+02 nan 0.94 2.508865264e+02 2.409134633e+02 4.181003042e+02 0.96 2.247577180e+02 2.189332957e+02 3.819702061e+02 0.98 2.010823545e+02 1.985874015e+02 3.484345559e+02 1.00 1.796822999e+02 1.798001730e+02 3.173844664e+02 1.02 1.603798618e+02 1.624947809e+02 2.887067762e+02 1.04 1.430004638e+02 1.465926864e+02 2.622834599e+02 1.06 1.273755564e+02 1.320138661e+02 2.379922631e+02 1.08 1.133442405e+02 1.186774153e+02 2.157079775e+02 1.10 1.007548321e+02 1.065023790e+02 1.953040607e+02 1.12 8.946589033e+01 9.540864933e+01 1.766543277e+02 1.14 7.934676086e+01 8.531782737e+01 1.596345495e+02 1.16 7.027775754e+01 7.615412993e+01 1.441240360e+02 1.18 6.215001751e+01 6.784504922e+01 1.300068330e+02 1.20 5.486481179e+01 6.032155490e+01 1.171722671e+02 1.22 4.833307029e+01 5.351826509e+01 1.055153306e+02 1.24 4.247499090e+01 4.737312984e+01 9.493629504e+01 1.26 3.721929447e+01 4.182755512e+01 8.534096423e+01 1.28 3.250253899e+01 3.682668904e+01 7.664113999e+01 1.30 2.826845262e+01 3.231957834e+01 6.875487109e+01 1.32 2.446724687e+01 2.825920126e+01 6.160650527e+01 1.34 2.105495087e+01 2.460223892e+01 5.512638131e+01 1.36 1.799278929e+01 2.130905844e+01 4.925076243e+01 1.38 1.524679793e+01 1.834375196e+01 4.392182327e+01 1.40 1.278688219e+01 1.567391925e+01 3.908730441e+01 1.42 1.058576902e+01 1.327042344e+01 3.470012506e+01 1.44 8.618710044e+00 1.110713816e+01 3.071797335e+01 1.46 6.863269890e+00 9.160693856e+00 2.710289818e+01 1.48 5.299098291e+00 7.410229275e+00 2.382091841e+01 1.50 3.907726292e+00 5.837152415e+00 2.084164819e+01 1.52 2.672395179e+00 4.424917941e+00 1.813794724e+01 1.54 1.577900998e+00 3.158928385e+00 1.568572422e+01 1.56 6.104531275e-01 2.026158091e+00 1.346336401e+01 1.58 -2.425369811e-01 1.014697470e+00 1.145108410e+01 1.60 -9.928507339e-01 1.136422345e-01 9.630756880e+00 1.62 -1.651187769e+00 -6.869894818e-01 7.985771673e+00 1.64 -2.227142523e+00 -1.396333216e+00 6.500908345e+00 1.66 -2.729320195e+00 -2.022748027e+00 5.162221570e+00 1.68 -3.165440431e+00 -2.573880632e+00 3.956934778e+00 1.70 -3.542429946e+00 -3.056724296e+00 2.873342969e+00 1.72 -3.866505380e+00 -3.477672917e+00 1.900723642e+00 1.74 -4.143247350e+00 -3.842570706e+00 1.029255122e+00 1.76 -4.377666728e+00 -4.156775775e+00 2.499177139e-01 1.78 -4.574263895e+00 -4.425349518e+00 -4.457719245e-01 1.80 -4.737081791e+00 -4.652972464e+00 -1.065659937e+00 1.82 -4.869753367e+00 -4.843872556e+00 -1.616870020e+00 1.84 -4.975544073e+00 -5.001867620e+00 -2.105869726e+00 1.86 -5.057389875e+00 -5.130404982e+00 -2.538532111e+00 1.88 -5.117931307e+00 -5.232597238e+00 -2.920191468e+00 1.90 -5.159543944e+00 -5.311254552e+00 -3.255693722e+00 1.92 -5.184365691e+00 -5.368913834e+00 -3.549442020e+00 1.94 -5.194321223e+00 -5.407865091e+00 -3.805437966e+00 1.96 -5.191143862e+00 -5.430175239e+00 -4.027318926e+00 1.98 -5.176395168e+00 -5.437709614e+00 -4.218391784e+00 2.00 -5.151482485e+00 -5.432151405e+00 -4.381663487e+00 2.02 -5.117674639e+00 -5.415019228e+00 -4.519868687e+00 2.04 -5.076116003e+00 -5.387682993e+00 -4.635494759e+00 2.06 -5.027839071e+00 -5.351378254e+00 -4.730804440e+00 2.08 -4.973775722e+00 -5.307219175e+00 -4.807856328e+00 2.10 -4.914767284e+00 -5.256210246e+00 -4.868523432e+00 2.12 -4.851573538e+00 -5.199256878e+00 -4.914509966e+00 2.14 -4.784880763e+00 -5.137174971e+00 -4.947366552e+00 2.16 -4.715308926e+00 -5.070699568e+00 -4.968503985e+00 2.18 -4.643418090e+00 -5.000492668e+00 -4.979205699e+00 2.20 -4.569714141e+00 -4.927150294e+00 -4.980639051e+00 2.22 -4.494653026e+00 -4.851208869e+00 -4.973865549e+00 2.24 -4.418639260e+00 -4.773150985e+00 -4.959850117e+00 2.26 -4.342058310e+00 -4.693410606e+00 -4.939469490e+00 2.28 -4.265245489e+00 -4.612377772e+00 -4.913519831e+00 2.30 -4.188496457e+00 -4.530402840e+00 -4.882723640e+00 2.32 -4.112081557e+00 -4.447800315e+00 -4.847736030e+00 2.34 -4.036242813e+00 -4.364852306e+00 -4.809150429e+00 2.36 -3.961196177e+00 -4.281811641e+00 -4.767503766e+00 2.38 -3.887133540e+00 -4.198904676e+00 -4.723281200e+00 2.40 -3.814224529e+00 -4.116333822e+00 -4.676920429e+00 2.42 -3.742618114e+00 -4.034279831e+00 -4.628815627e+00 2.44 -3.672444071e+00 -3.952903841e+00 -4.579321049e+00 2.46 -3.603814300e+00 -3.872349221e+00 -4.528754334e+00 2.48 -3.536824044e+00 -3.792743232e+00 -4.477399539e+00 2.50 -3.471553007e+00 -3.714198512e+00 -4.425509932e+00 2.52 -3.408066409e+00 -3.636814419e+00 -4.373310564e+00 2.54 -3.346415977e+00 -3.560678223e+00 -4.321000652e+00 2.56 -3.286582021e+00 -3.485866192e+00 -4.268755773e+00 2.58 -3.227938123e+00 -3.412444546e+00 -4.216729907e+00 2.60 -3.170816675e+00 -3.340470333e+00 -4.165057330e+00 2.62 -3.116891603e+00 -3.269992196e+00 -4.113854368e+00 2.64 -3.064886825e+00 -3.201051077e+00 -4.063221032e+00 2.66 -3.014792114e+00 -3.133680836e+00 -4.013242537e+00 2.68 -2.966589860e+00 -3.067908821e+00 -3.963990712e+00 2.70 -2.920255861e+00 -3.003756167e+00 -3.915525311e+00 2.72 -2.875760095e+00 -2.941152989e+00 -3.867895232e+00 2.74 -2.833067470e+00 -2.879654641e+00 -3.821139645e+00 2.76 -2.792138544e+00 -2.819839520e+00 -3.775289035e+00 2.78 -2.752930210e+00 -2.762338558e+00 -3.730366167e+00 2.80 -2.715396351e+00 -2.706485861e+00 -3.686386977e+00 2.82 -2.679488447e+00 -2.652275198e+00 -3.643361385e+00 2.84 -2.645156144e+00 -2.599696863e+00 -3.601294047e+00 2.86 -2.612347781e+00 -2.548737941e+00 -3.560185039e+00 2.88 -2.581010858e+00 -2.499382564e+00 -3.520030475e+00 2.90 -2.551092475e+00 -2.451612156e+00 -3.480823078e+00 2.92 -2.522539702e+00 -2.405405668e+00 -3.442552682e+00 2.94 -2.495299923e+00 -2.360739804e+00 -3.405206698e+00 2.96 -2.469321124e+00 -2.317589243e+00 -3.368770520e+00 2.98 -2.444552138e+00 -2.275926851e+00 -3.333227894e+00 3.00 -2.420942852e+00 -2.235723889e+00 -3.298561240e+00 3.02 -2.398444380e+00 -2.196950210e+00 -3.264751941e+00 3.04 -2.377009194e+00 -2.159574460e+00 -3.231780593e+00 3.06 -2.356591232e+00 -2.123564257e+00 -3.199627229e+00 3.08 -2.337145970e+00 -2.088886379e+00 -3.168271501e+00 3.10 -2.318630478e+00 -2.055506927e+00 -3.137692852e+00 3.12 -2.301003445e+00 -2.023391494e+00 -3.107867236e+00 3.14 -2.284225194e+00 -1.992505319e+00 -3.078404360e+00 3.16 -2.268257677e+00 -1.962813430e+00 -3.047683172e+00 3.18 -2.253064458e+00 -1.934280778e+00 -3.016207031e+00 3.20 -2.238610682e+00 -1.906872368e+00 -2.989392662e+00 3.22 -2.224863040e+00 -1.880553368e+00 -2.963302301e+00 3.24 -2.211789725e+00 -1.855289216e+00 -2.937839640e+00 3.26 -2.199360382e+00 -1.831045714e+00 -2.912986146e+00 3.28 -2.187546058e+00 -1.807789114e+00 -2.888723743e+00 3.30 -2.176319139e+00 -1.785486188e+00 -2.865034820e+00 3.32 -2.165653302e+00 -1.764104299e+00 -2.841902249e+00 3.34 -2.155523450e+00 -1.743611451e+00 -2.819309381e+00 3.36 -2.145905658e+00 -1.723976339e+00 -2.797240055e+00 3.38 -2.136777113e+00 -1.705168387e+00 -2.775678585e+00 3.40 -2.128116061e+00 -1.687157780e+00 -2.754609760e+00 3.42 -2.119901744e+00 -1.669915485e+00 -2.734018834e+00 3.44 -2.112114350e+00 -1.653413272e+00 -2.713891511e+00 3.46 -2.104734955e+00 -1.637623726e+00 -2.694213940e+00 3.48 -2.097745462e+00 -1.622520249e+00 -2.674972696e+00 3.50 -2.091128529e+00 -1.608077068e+00 -2.656154767e+00 3.52 -2.084867477e+00 -1.594269227e+00 -2.637747545e+00 3.54 -2.078946091e+00 -1.581072584e+00 -2.619738803e+00 3.56 -2.073348007e+00 -1.568463800e+00 -2.602116688e+00 3.58 -2.068060075e+00 -1.556420331e+00 -2.584869704e+00 3.60 -2.063079401e+00 -1.544920409e+00 -2.567986696e+00 3.62 -2.058641778e+00 -1.533943027e+00 -2.551456840e+00 3.64 -2.056083524e+00 -1.523467924e+00 -2.535269626e+00 3.66 -2.056649153e+00 -1.513475564e+00 -2.519414849e+00 3.68 -2.055203096e+00 -1.503947117e+00 -2.503882594e+00 3.70 -2.051247184e+00 -1.494864438e+00 -2.488663223e+00 3.72 -2.047524366e+00 -1.486210046e+00 -2.473747370e+00 3.74 -2.044024483e+00 -1.477967104e+00 -2.459125921e+00 3.76 -2.040737797e+00 -1.470119395e+00 -2.444790013e+00 3.78 -2.037654954e+00 -1.462651305e+00 -2.430731016e+00 3.80 -2.034766958e+00 -1.455547796e+00 -2.416940530e+00 3.82 -2.032065152e+00 -1.448794389e+00 -2.403410370e+00 3.84 -2.029541199e+00 -1.442377139e+00 -2.390132559e+00 3.86 -2.027187069e+00 -1.436282615e+00 -2.377099318e+00 3.88 -2.024995031e+00 -1.430497876e+00 -2.364303048e+00 3.90 -2.022957638e+00 -1.425010444e+00 -2.351736322e+00 3.92 -2.021067717e+00 -1.419808276e+00 -2.339391848e+00 3.94 -2.019304656e+00 -1.414879706e+00 -2.327262425e+00 3.96 -2.005814890e+00 -1.410213357e+00 -2.315340806e+00 3.98 -1.883739394e+00 -1.405797820e+00 -2.303619260e+00 4.00 -1.385581320e+00 -1.401623251e+00 -2.292091968e+00 4.02 -1.103240984e-01 -1.397685278e+00 -2.280760917e+00 4.04 -1.184463678e-01 -1.393972728e+00 -2.269617497e+00 4.06 -1.144218375e-01 -1.390475076e+00 -2.258653697e+00 4.08 -1.105303190e-01 -1.387182718e+00 -2.247862532e+00 4.10 -1.067675683e-01 -1.384086714e+00 -2.237237672e+00 4.12 -1.031294709e-01 -1.381178638e+00 -2.226773231e+00 4.14 -9.961203823e-02 -1.378450477e+00 -2.216463636e+00 4.16 -9.621140363e-02 -1.375894579e+00 -2.206303554e+00 4.18 -9.292381923e-02 -1.373503607e+00 -2.196287844e+00 4.20 -8.974565234e-02 -1.371270515e+00 -2.186411534e+00 4.22 -8.667338210e-02 -1.369188529e+00 -2.176669798e+00 4.24 -8.370359627e-02 -1.367251129e+00 -2.167057952e+00 4.26 -8.083298804e-02 -1.365452041e+00 -2.157571441e+00 4.28 -7.805835293e-02 -1.363785223e+00 -2.148205840e+00 4.30 -7.537658582e-02 -1.362244859e+00 -2.138956845e+00 4.32 -7.278467801e-02 -1.360825345e+00 -2.129820272e+00 4.34 -7.027971439e-02 -1.359521286e+00 -2.120792058e+00 4.36 -6.785887068e-02 -1.358327489e+00 -2.111868252e+00 4.38 -6.551941073e-02 -1.357238949e+00 -2.103045017e+00 4.40 -6.325868394e-02 -1.356250850e+00 -2.094318629e+00 4.42 -6.090754947e-02 -1.353139901e+00 -2.082399206e+00 4.44 -5.640768142e-02 -1.318714118e+00 -2.023944950e+00 4.46 -4.486472532e-02 -1.164970382e+00 -1.786767240e+00 4.48 -2.206937700e-02 -7.149969538e-01 -1.098796530e+00 4.50 -8.680349042e-24 -1.067564677e-21 -8.375868808e-22 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 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