# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Deluigi-O-R-Pasianot-R-C-Valencia-F-J-et-al--Fe-Ni-Cr-Co-Cu # implementation = 2021--Deluigi-O-R--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1 # composition = Co3Cu # 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 nan nan nan 0.90 -2.530322204e+02 nan nan 0.92 -2.419169244e+02 nan nan 0.94 -2.312131819e+02 nan nan 0.96 -2.217883480e+02 nan nan 0.98 -2.131481076e+02 nan nan 1.00 -2.046139335e+02 nan nan 1.02 -1.963943299e+02 -2.351656844e+02 -2.496001545e+02 1.04 -1.886187125e+02 -2.279795675e+02 -2.423414561e+02 1.06 -1.811954305e+02 -2.206050469e+02 -2.348080557e+02 1.08 -1.739211604e+02 -2.135538150e+02 -2.258574697e+02 1.10 -1.664216815e+02 -2.063548337e+02 -2.158405166e+02 1.12 -1.587053666e+02 -1.981974537e+02 -2.055637501e+02 1.14 -1.514431512e+02 -1.891333567e+02 -1.958890319e+02 1.16 -1.452281019e+02 -1.795802825e+02 -1.872319547e+02 1.18 -1.401686725e+02 -1.704397068e+02 -1.797046432e+02 1.20 -1.358436767e+02 -1.628307169e+02 -1.735650005e+02 1.22 -1.315770563e+02 -1.568660364e+02 -1.688152938e+02 1.24 -1.268110047e+02 -1.517377241e+02 -1.647909139e+02 1.26 -1.213551767e+02 -1.469399871e+02 -1.606604142e+02 1.28 -1.155177784e+02 -1.425924114e+02 -1.559483595e+02 1.30 -1.096146665e+02 -1.386214454e+02 -1.507471509e+02 1.32 -1.035971390e+02 -1.345893483e+02 -1.452590669e+02 1.34 -9.745788168e+01 -1.301411620e+02 -1.395745416e+02 1.36 -9.140088246e+01 -1.255014452e+02 -1.339429195e+02 1.38 -8.548589758e+01 -1.211509919e+02 -1.285751698e+02 1.40 -7.958758491e+01 -1.172035970e+02 -1.234216264e+02 1.42 -7.368786759e+01 -1.132858889e+02 -1.183831713e+02 1.44 -6.803303217e+01 -1.090027157e+02 -1.136691644e+02 1.46 -6.272254823e+01 -1.041840353e+02 -1.095545173e+02 1.48 -5.753925766e+01 -9.891542221e+01 -1.059542778e+02 1.50 -5.216300080e+01 -9.342840493e+01 -1.023972405e+02 1.52 -4.652739509e+01 -8.793980373e+01 -9.830151331e+01 1.54 -4.087025029e+01 -8.253137771e+01 -9.345998056e+01 1.56 -3.545450185e+01 -7.704588906e+01 -8.808463895e+01 1.58 -3.034049657e+01 -7.115573556e+01 -8.248281243e+01 1.60 -2.537566015e+01 -6.460043118e+01 -7.682040052e+01 1.62 -2.033670877e+01 -5.744129951e+01 -7.107827997e+01 1.64 -1.511161741e+01 -5.004856151e+01 -6.521676425e+01 1.66 -9.844386256e+00 -4.283387123e+01 -5.928228851e+01 1.68 -5.632534803e+00 -3.602470022e+01 -5.332724605e+01 1.70 -2.702295356e+00 -2.967508675e+01 -4.740742113e+01 1.72 -9.883702288e-01 -2.382854803e+01 -4.156390566e+01 1.74 -1.139293132e-01 -1.855752695e+01 -3.583469224e+01 1.76 2.274954620e-01 -1.388917896e+01 -3.029309967e+01 1.78 2.433585266e-01 -9.737117108e+00 -2.498644517e+01 1.80 7.018296472e-02 -6.229766496e+00 -1.990798580e+01 1.82 -2.033660590e-01 -3.701095336e+00 -1.501938761e+01 1.84 -5.215450532e-01 -1.934515511e+00 -1.034028315e+01 1.86 -8.513337265e-01 -7.816446485e-01 -6.453634544e+00 1.88 -1.178010437e+00 -1.109979010e-01 -3.597272506e+00 1.90 -1.497407841e+00 2.097305845e-01 -1.709835344e+00 1.92 -1.804596542e+00 2.971147808e-01 -5.647952659e-01 1.94 -2.094510426e+00 2.317541509e-01 6.907347430e-02 1.96 -2.362977882e+00 6.082723651e-02 3.499864426e-01 1.98 -2.605546183e+00 -1.847982925e-01 3.844903765e-01 2.00 -2.819161808e+00 -4.819449143e-01 2.549160300e-01 2.02 -3.002363258e+00 -8.124852514e-01 2.485785912e-02 2.04 -3.156039674e+00 -1.161170083e+00 -2.544063972e-01 2.06 -3.284734781e+00 -1.515880052e+00 -5.485861120e-01 2.08 -3.394989370e+00 -1.866039351e+00 -8.435999028e-01 2.10 -3.493280372e+00 -2.200887607e+00 -1.140215517e+00 2.12 -3.583008264e+00 -2.510200583e+00 -1.442006406e+00 2.14 -3.665104153e+00 -2.786366255e+00 -1.746941926e+00 2.16 -3.739277813e+00 -3.025482047e+00 -2.047140067e+00 2.18 -3.804813700e+00 -3.226578231e+00 -2.333849864e+00 2.20 -3.860906693e+00 -3.389541194e+00 -2.598577227e+00 2.22 -3.906893374e+00 -3.516111956e+00 -2.837804119e+00 2.24 -3.942896497e+00 -3.612573077e+00 -3.054322445e+00 2.26 -3.969100646e+00 -3.686131719e+00 -3.251272043e+00 2.28 -3.986080503e+00 -3.742845542e+00 -3.430390098e+00 2.30 -3.994865612e+00 -3.788034562e+00 -3.591460953e+00 2.32 -3.996158547e+00 -3.826733739e+00 -3.732016416e+00 2.34 -3.989864605e+00 -3.861825160e+00 -3.850083548e+00 2.36 -3.976145119e+00 -3.895527920e+00 -3.945342934e+00 2.38 -3.954922232e+00 -3.929725848e+00 -4.019134226e+00 2.40 -3.925781214e+00 -3.964958726e+00 -4.073885251e+00 2.42 -3.888323074e+00 -4.000261935e+00 -4.112696011e+00 2.44 -3.842506981e+00 -4.033343849e+00 -4.139347777e+00 2.46 -3.788783109e+00 -4.060681460e+00 -4.157848170e+00 2.48 -3.728109937e+00 -4.079255634e+00 -4.171118956e+00 2.50 -3.661819575e+00 -4.089218925e+00 -4.180570074e+00 2.52 -3.591159862e+00 -4.090750175e+00 -4.185452440e+00 2.54 -3.517080624e+00 -4.083900627e+00 -4.183779205e+00 2.56 -3.440573316e+00 -4.068876186e+00 -4.173945597e+00 2.58 -3.362634321e+00 -4.046063668e+00 -4.155627920e+00 2.60 -3.284237550e+00 -4.016199475e+00 -4.129821749e+00 2.62 -3.206305463e+00 -3.980158829e+00 -4.097651612e+00 2.64 -3.129463456e+00 -3.938890757e+00 -4.060169086e+00 2.66 -3.053679132e+00 -3.893287928e+00 -4.018402683e+00 2.68 -2.978474091e+00 -3.843975093e+00 -3.973354991e+00 2.70 -2.903104411e+00 -3.791383155e+00 -3.925929302e+00 2.72 -2.826901758e+00 -3.735837131e+00 -3.876839563e+00 2.74 -2.749292638e+00 -3.677625133e+00 -3.826532119e+00 2.76 -2.669765823e+00 -3.617103475e+00 -3.775132442e+00 2.78 -2.587999025e+00 -3.554664977e+00 -3.722470241e+00 2.80 -2.504228441e+00 -3.490671074e+00 -3.668386834e+00 2.82 -2.419399557e+00 -3.425383556e+00 -3.612826169e+00 2.84 -2.334950793e+00 -3.358925340e+00 -3.555751399e+00 2.86 -2.252495107e+00 -3.291284634e+00 -3.497289190e+00 2.88 -2.173447486e+00 -3.222228341e+00 -3.437717554e+00 2.90 -2.098876912e+00 -3.151617512e+00 -3.377402132e+00 2.92 -2.029378051e+00 -3.079553559e+00 -3.316736443e+00 2.94 -1.965092664e+00 -3.006245008e+00 -3.256075576e+00 2.96 -1.905761121e+00 -2.931748533e+00 -3.195734438e+00 2.98 -1.850857545e+00 -2.856099175e+00 -3.136006540e+00 3.00 -1.799682942e+00 -2.779469766e+00 -3.077122711e+00 3.02 -1.751495287e+00 -2.702211998e+00 -3.018992124e+00 3.04 -1.705624776e+00 -2.624900118e+00 -2.961294116e+00 3.06 -1.661581411e+00 -2.548163718e+00 -2.903774115e+00 3.08 -1.619050182e+00 -2.472605371e+00 -2.846082708e+00 3.10 -1.577801727e+00 -2.398731158e+00 -2.787632463e+00 3.12 -1.537659290e+00 -2.327026949e+00 -2.727782071e+00 3.14 -1.498470690e+00 -2.257734509e+00 -2.665884349e+00 3.16 -1.460159551e+00 -2.191031816e+00 -2.601367110e+00 3.18 -1.422791281e+00 -2.127196905e+00 -2.533865300e+00 3.20 -1.386518410e+00 -2.066489845e+00 -2.463451154e+00 3.22 -1.351511650e+00 -2.008989644e+00 -2.390576031e+00 3.24 -1.317954896e+00 -1.954563405e+00 -2.315616675e+00 3.26 -1.286064576e+00 -1.902861504e+00 -2.238893123e+00 3.28 -1.255967045e+00 -1.853336592e+00 -2.160899279e+00 3.30 -1.227656794e+00 -1.805309607e+00 -2.082236577e+00 3.32 -1.201001882e+00 -1.758073840e+00 -2.003521512e+00 3.34 -1.175768262e+00 -1.711014789e+00 -1.925307942e+00 3.36 -1.151655279e+00 -1.663746899e+00 -1.848051735e+00 3.38 -1.128369396e+00 -1.616178150e+00 -1.772187637e+00 3.40 -1.105649019e+00 -1.568483044e+00 -1.698174715e+00 3.42 -1.083226150e+00 -1.521051937e+00 -1.626454094e+00 3.44 -1.060855945e+00 -1.474372973e+00 -1.557440367e+00 3.46 -1.038372765e+00 -1.428924552e+00 -1.491513776e+00 3.48 -1.015713846e+00 -1.385094123e+00 -1.429014326e+00 3.50 -9.928367174e-01 -1.343131302e+00 -1.370237885e+00 3.52 -9.696973236e-01 -1.303135744e+00 -1.315433018e+00 3.54 -9.462497873e-01 -1.265072772e+00 -1.264799525e+00 3.56 -9.224465179e-01 -1.228806886e+00 -1.218486924e+00 3.58 -8.982380262e-01 -1.194185376e+00 -1.176593204e+00 3.60 -8.735730526e-01 -1.161103945e+00 -1.139163565e+00 3.62 -8.483983031e-01 -1.129454903e+00 -1.106188252e+00 3.64 -8.226564264e-01 -1.099123453e+00 -1.077588997e+00 3.66 -7.962801562e-01 -1.070008715e+00 -1.053189501e+00 3.68 -7.691986077e-01 -1.042012567e+00 -1.032739837e+00 3.70 -7.413396711e-01 -1.015030932e+00 -1.015901580e+00 3.72 -7.126480144e-01 -9.889540628e-01 -1.002207192e+00 3.74 -6.830904556e-01 -9.636672864e-01 -9.911108946e-01 3.76 -6.526467416e-01 -9.390509601e-01 -9.820111854e-01 3.78 -6.213356910e-01 -9.149805413e-01 -9.742711754e-01 3.80 -5.891908561e-01 -8.913263762e-01 -9.672477610e-01 3.82 -5.562520532e-01 -8.679531737e-01 -9.603291868e-01 3.84 -5.225659273e-01 -8.447194647e-01 -9.529729329e-01 3.86 -4.881884288e-01 -8.214862142e-01 -9.447511552e-01 3.88 -4.532012000e-01 -7.981906995e-01 -9.354672151e-01 3.90 -4.177003143e-01 -7.748121077e-01 -9.250998168e-01 3.92 -3.817757350e-01 -7.513306491e-01 -9.137277516e-01 3.94 -3.455270316e-01 -7.277298630e-01 -9.015019023e-01 3.96 -3.090680817e-01 -7.039991752e-01 -8.886013144e-01 3.98 -2.725268614e-01 -6.801300111e-01 -8.751955287e-01 4.00 -2.360456967e-01 -6.561157866e-01 -8.614185657e-01 4.02 -1.997812428e-01 -6.319524194e-01 -8.473537417e-01 4.04 -1.639036908e-01 -6.076386085e-01 -8.330293746e-01 4.06 -1.285943660e-01 -5.831762199e-01 -8.184218188e-01 4.08 -9.403523827e-02 -5.585709021e-01 -8.034642643e-01 4.10 -6.054350091e-02 -5.338321229e-01 -7.880577466e-01 4.12 -3.063481063e-02 -5.089737395e-01 -7.720885441e-01 4.14 -7.550425318e-03 -4.840061403e-01 -7.554674906e-01 4.16 7.008831864e-03 -4.589316304e-01 -7.381186473e-01 4.18 1.276245475e-02 -4.337568870e-01 -7.199664154e-01 4.20 1.060903935e-02 -4.085012831e-01 -7.009461546e-01 4.22 2.325618080e-03 -3.832298737e-01 -6.810532366e-01 4.24 -9.757400926e-03 -3.580267072e-01 -6.603032124e-01 4.26 -2.311085574e-02 -3.329821507e-01 -6.387126918e-01 4.28 -3.551401640e-02 -3.081921398e-01 -6.162988931e-01 4.30 -4.537300922e-02 -2.837581925e-01 -5.930802219e-01 4.32 -5.176366374e-02 -2.597899119e-01 -5.690762054e-01 4.34 -5.442566969e-02 -2.364313582e-01 -5.443076881e-01 4.36 -5.366255216e-02 -2.137982989e-01 -5.187970407e-01 4.38 -5.017352232e-02 -1.919758207e-01 -4.925683373e-01 4.40 -4.484923560e-02 -1.710382692e-01 -4.656473405e-01 4.42 -3.857401925e-02 -1.510646315e-01 -4.380619284e-01 4.44 -3.207796002e-02 -1.321460981e-01 -4.098419081e-01 4.46 -2.589902693e-02 -1.143844553e-01 -3.810196396e-01 4.48 -2.023477338e-02 -9.787857584e-02 -3.516299001e-01 4.50 -1.492219786e-02 -8.270108518e-02 -3.217101322e-01 4.52 -9.517719804e-03 -6.886028295e-02 -2.913004522e-01 4.54 -3.429033598e-03 -5.623055759e-02 -2.604481883e-01 4.56 3.953670203e-03 -4.464151877e-02 -2.292207499e-01 4.58 1.307534076e-02 -3.391410489e-02 -1.976942936e-01 4.60 2.406221483e-02 -2.422020840e-02 -1.659507716e-01 4.62 3.662353643e-02 -1.588053904e-02 -1.340777299e-01 4.64 5.003328618e-02 -9.086137504e-03 -1.021683796e-01 4.66 6.319967939e-02 -3.986925398e-03 -7.032214170e-02 4.68 7.479427810e-02 -7.711864919e-04 -3.864463798e-02 4.70 8.350158178e-02 2.789717560e-04 -7.332723768e-03 4.72 8.832227007e-02 -1.234903654e-03 2.150522397e-02 4.74 8.875788981e-02 -5.810239920e-03 4.436572710e-02 4.76 8.489711013e-02 -1.398490012e-02 5.830085337e-02 4.78 7.736983004e-02 -2.623732625e-02 6.104957261e-02 4.80 6.718296000e-02 -4.288236252e-02 5.107968945e-02 4.82 5.553430283e-02 -6.398280129e-02 2.760033001e-02 4.84 4.361525791e-02 -8.927623124e-02 -9.430864113e-03 4.86 3.244169426e-02 -1.181465467e-01 -5.931900978e-02 4.88 2.274844000e-02 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