# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Bonny-G-Castin-N-Terentyev-D--Fe-Ni-Cr # implementation = 2013--Bonny-G--Fe-Ni-Cr--LAMMPS--ipr1 # composition = Cr3Fe # 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 1.051151442e+04 nan nan 0.86 9.581549685e+03 nan nan 0.88 8.739192677e+03 nan nan 0.90 7.974995693e+03 1.130824543e+04 nan 0.92 7.278486899e+03 nan nan 0.94 6.639923095e+03 9.502701881e+03 1.070950625e+04 0.96 6.053677445e+03 8.711028044e+03 9.863186078e+03 0.98 5.514745256e+03 7.987049024e+03 9.080907470e+03 1.00 5.019511444e+03 7.325699706e+03 8.357883898e+03 1.02 4.564186730e+03 6.722780271e+03 7.688396968e+03 1.04 4.145545651e+03 6.173837341e+03 7.068431446e+03 1.06 3.760977883e+03 5.673640636e+03 6.495471570e+03 1.08 3.408152593e+03 5.216725289e+03 5.967120575e+03 1.10 3.084848920e+03 4.797543630e+03 5.481252632e+03 1.12 2.788516254e+03 4.410893670e+03 5.035387082e+03 1.14 2.516045545e+03 4.053463438e+03 4.625744851e+03 1.16 2.264597640e+03 3.722641450e+03 4.249166264e+03 1.18 2.031516945e+03 3.415154551e+03 3.902885763e+03 1.20 1.814471456e+03 3.127648427e+03 3.583684985e+03 1.22 1.610643326e+03 2.858323611e+03 3.287752920e+03 1.24 1.418340740e+03 2.605738078e+03 3.011954428e+03 1.26 1.236551012e+03 2.368587494e+03 2.754806693e+03 1.28 1.065818485e+03 2.145738990e+03 2.515128251e+03 1.30 9.186726933e+02 1.936127059e+03 2.291070015e+03 1.32 7.943799129e+02 1.738745913e+03 2.080366456e+03 1.34 6.889326752e+02 1.552657779e+03 1.881765873e+03 1.36 5.990765710e+02 1.376960451e+03 1.694294738e+03 1.38 5.221707816e+02 1.210320862e+03 1.516978186e+03 1.40 4.560623633e+02 1.053394095e+03 1.348924868e+03 1.42 3.990217642e+02 9.168882027e+02 1.189304643e+03 1.44 3.496457736e+02 8.003208327e+02 1.039982294e+03 1.46 3.067674748e+02 7.004488883e+02 9.106791869e+02 1.48 2.694148578e+02 6.145834064e+02 7.994678797e+02 1.50 2.367771711e+02 5.405056754e+02 7.035446606e+02 1.52 2.081752203e+02 4.764002874e+02 6.206158602e+02 1.54 1.830424916e+02 4.207619582e+02 5.487795438e+02 1.56 1.609091277e+02 3.723232604e+02 4.864628139e+02 1.58 1.413747305e+02 3.300189488e+02 4.322929214e+02 1.60 1.240979957e+02 2.929562837e+02 3.849254596e+02 1.62 1.087895553e+02 2.603857435e+02 3.432840274e+02 1.64 9.520521061e+01 2.316739819e+02 3.065812599e+02 1.66 8.314356117e+01 2.062859304e+02 2.741531885e+02 1.68 7.244030238e+01 1.837690632e+02 2.454251410e+02 1.70 6.296123644e+01 1.637395045e+02 2.199008993e+02 1.72 5.459718541e+01 1.458699964e+02 1.971541653e+02 1.74 4.726189662e+01 1.298840555e+02 1.768214551e+02 1.76 4.088755360e+01 1.155472268e+02 1.585873070e+02 1.78 3.542190278e+01 1.026600962e+02 1.421778075e+02 1.80 3.082555775e+01 9.105298100e+01 1.273596394e+02 1.82 2.699436788e+01 8.058277311e+01 1.139346248e+02 1.84 2.365796791e+01 7.113312510e+01 1.017341405e+02 1.86 2.059260374e+01 6.261381377e+01 9.061533529e+01 1.88 1.775030391e+01 5.495074413e+01 8.045750242e+01 1.90 1.511489412e+01 4.808453151e+01 7.115883647e+01 1.92 1.267641302e+01 4.195942397e+01 6.263372229e+01 1.94 1.042676511e+01 3.645987447e+01 5.481139529e+01 1.96 8.359272012e+00 3.144493138e+01 4.763443877e+01 1.98 6.468491758e+00 2.683942631e+01 4.105506618e+01 2.00 4.750013471e+00 2.262280530e+01 3.503387265e+01 2.02 3.200568430e+00 1.877882200e+01 2.953884789e+01 2.04 1.817908726e+00 1.529212464e+01 2.454418243e+01 2.06 6.009769903e-01 1.214944491e+01 2.002914390e+01 2.08 -4.522061566e-01 9.339408767e+00 1.597687131e+01 2.10 -1.348925297e+00 6.852279724e+00 1.237359188e+01 2.12 -2.096398598e+00 4.680104887e+00 9.209391409e+00 2.14 -2.701461858e+00 2.817623968e+00 6.479478356e+00 2.16 -3.171005045e+00 1.260429662e+00 4.180588619e+00 2.18 -3.511750764e+00 4.410319137e-03 2.311546651e+00 2.20 -3.730300881e+00 -9.519228926e-01 8.733625786e-01 2.22 -3.839396169e+00 -1.624830806e+00 -1.565219047e-01 2.24 -3.876233452e+00 -2.096621427e+00 -8.983985262e-01 2.26 -3.881424056e+00 -2.464372698e+00 -1.493669396e+00 2.28 -3.874530353e+00 -2.778822717e+00 -2.014257505e+00 2.30 -3.858136638e+00 -3.043879550e+00 -2.462722004e+00 2.32 -3.834637280e+00 -3.261771435e+00 -2.839673133e+00 2.34 -3.806435870e+00 -3.437709904e+00 -3.150299724e+00 2.36 -3.775448399e+00 -3.577144749e+00 -3.400705316e+00 2.38 -3.742324247e+00 -3.684780351e+00 -3.596747639e+00 2.40 -3.707583430e+00 -3.764989895e+00 -3.744509161e+00 2.42 -3.671773690e+00 -3.822038805e+00 -3.850195881e+00 2.44 -3.635359912e+00 -3.860103822e+00 -3.919901641e+00 2.46 -3.598786937e+00 -3.883131835e+00 -3.959694398e+00 2.48 -3.562490201e+00 -3.894603299e+00 -3.976095527e+00 2.50 -3.526895762e+00 -3.897879882e+00 -3.975799059e+00 2.52 -3.492211706e+00 -3.895751845e+00 -3.964643325e+00 2.54 -3.458218524e+00 -3.888972352e+00 -3.945226886e+00 2.56 -3.424640046e+00 -3.877860876e+00 -3.919276336e+00 2.58 -3.391238744e+00 -3.862723014e+00 -3.888548920e+00 2.60 -3.357816598e+00 -3.843878467e+00 -3.854850734e+00 2.62 -3.324176305e+00 -3.821862710e+00 -3.819959588e+00 2.64 -3.290119762e+00 -3.797234464e+00 -3.785228419e+00 2.66 -3.255448194e+00 -3.770089995e+00 -3.751282760e+00 2.68 -3.219963157e+00 -3.740486894e+00 -3.718659221e+00 2.70 -3.183491573e+00 -3.708605445e+00 -3.687870707e+00 2.72 -3.145887273e+00 -3.674674210e+00 -3.659165446e+00 2.74 -3.107014891e+00 -3.638917905e+00 -3.632369370e+00 2.76 -3.066850285e+00 -3.601558285e+00 -3.607191180e+00 2.78 -3.025424960e+00 -3.562815034e+00 -3.583328475e+00 2.80 -2.982761930e+00 -3.522906509e+00 -3.560472843e+00 2.82 -2.938885052e+00 -3.482050362e+00 -3.538310812e+00 2.84 -2.893819556e+00 -3.440464040e+00 -3.516524613e+00 2.86 -2.847594900e+00 -3.398365122e+00 -3.494792793e+00 2.88 -2.800245013e+00 -3.355905446e+00 -3.472790664e+00 2.90 -2.751806140e+00 -3.313048123e+00 -3.450190627e+00 2.92 -2.702316780e+00 -3.269728109e+00 -3.426679292e+00 2.94 -2.651817594e+00 -3.225939488e+00 -3.402000041e+00 2.96 -2.600345791e+00 -3.181699409e+00 -3.375896761e+00 2.98 -2.547931978e+00 -3.137002581e+00 -3.348173838e+00 3.00 -2.494608195e+00 -3.091844237e+00 -3.318682988e+00 3.02 -2.440430171e+00 -3.046236492e+00 -3.287365294e+00 3.04 -2.385585822e+00 -3.000201238e+00 -3.254277057e+00 3.06 -2.330313714e+00 -2.953760932e+00 -3.219484672e+00 3.08 -2.274854475e+00 -2.906938276e+00 -3.183055808e+00 3.10 -2.219450641e+00 -2.859755963e+00 -3.145059497e+00 3.12 -2.164330991e+00 -2.812236400e+00 -3.105566203e+00 3.14 -2.109632398e+00 -2.764411417e+00 -3.064647869e+00 3.16 -2.055458546e+00 -2.716376765e+00 -3.022377943e+00 3.18 -2.001914586e+00 -2.668254511e+00 -2.978831393e+00 3.20 -1.949107077e+00 -2.620168008e+00 -2.934084696e+00 3.22 -1.897143856e+00 -2.572241795e+00 -2.888215824e+00 3.24 -1.846133907e+00 -2.524597567e+00 -2.841304204e+00 3.26 -1.796187205e+00 -2.477284427e+00 -2.793430679e+00 3.28 -1.747414558e+00 -2.430287520e+00 -2.744677442e+00 3.30 -1.699927431e+00 -2.383589767e+00 -2.695127974e+00 3.32 -1.653837754e+00 -2.337147753e+00 -2.644850894e+00 3.34 -1.609257004e+00 -2.290888277e+00 -2.593853281e+00 3.36 -1.566213275e+00 -2.244737284e+00 -2.542128027e+00 3.38 -1.524573704e+00 -2.198644520e+00 -2.489703675e+00 3.40 -1.484184849e+00 -2.152617239e+00 -2.436694990e+00 3.42 -1.444891308e+00 -2.106670001e+00 -2.383227672e+00 3.44 -1.406536578e+00 -2.060817682e+00 -2.329427874e+00 3.46 -1.368962880e+00 -2.015075423e+00 -2.275422143e+00 3.48 -1.332050949e+00 -1.969458523e+00 -2.221337263e+00 3.50 -1.295775847e+00 -1.923982325e+00 -2.167300100e+00 3.52 -1.260124193e+00 -1.878662094e+00 -2.113437430e+00 3.54 -1.225079573e+00 -1.833512881e+00 -2.059875758e+00 3.56 -1.190622057e+00 -1.788550410e+00 -2.006741132e+00 3.58 -1.156727718e+00 -1.743818197e+00 -1.954158936e+00 3.60 -1.123368040e+00 -1.699390947e+00 -1.902253680e+00 3.62 -1.090509405e+00 -1.655345578e+00 -1.851150857e+00 3.64 -1.058112395e+00 -1.611759605e+00 -1.800997477e+00 3.66 -1.026131201e+00 -1.568711067e+00 -1.751954249e+00 3.68 -9.945192815e-01 -1.526281949e+00 -1.704182317e+00 3.70 -9.633054306e-01 -1.484591706e+00 -1.657842971e+00 3.72 -9.325729889e-01 -1.443782490e+00 -1.613097560e+00 3.74 -9.024062097e-01 -1.403993048e+00 -1.570101531e+00 3.76 -8.728890431e-01 -1.365296685e+00 -1.528911888e+00 3.78 -8.441050044e-01 -1.327712295e+00 -1.489503812e+00 3.80 -8.161370020e-01 -1.291256945e+00 -1.451849612e+00 3.82 -7.890624438e-01 -1.255938657e+00 -1.415907998e+00 3.84 -7.629064841e-01 -1.221730089e+00 -1.381584710e+00 3.86 -7.376499211e-01 -1.188594503e+00 -1.348771583e+00 3.88 -7.132702287e-01 -1.156494265e+00 -1.317359452e+00 3.90 -6.897437234e-01 -1.125390600e+00 -1.287237971e+00 3.92 -6.670438987e-01 -1.095243369e+00 -1.258295415e+00 3.94 -6.451425955e-01 -1.066010768e+00 -1.230418470e+00 3.96 -6.240090070e-01 -1.037649005e+00 -1.203492000e+00 3.98 -6.036086991e-01 -1.010111998e+00 -1.177398786e+00 4.00 -5.839049213e-01 -9.833509914e-01 -1.152019257e+00 4.02 -5.648562920e-01 -9.573141601e-01 -1.127231189e+00 4.04 -5.464163561e-01 -9.319461594e-01 -1.102909335e+00 4.06 -5.285385306e-01 -9.071831137e-01 -1.078925073e+00 4.08 -5.111637439e-01 -8.829340527e-01 -1.055145962e+00 4.10 -4.942316064e-01 -8.590958337e-01 -1.031435210e+00 4.12 -4.776821589e-01 -8.355731888e-01 -1.007668424e+00 4.14 -4.614258525e-01 -8.123207784e-01 -9.837868274e-01 4.16 -4.453487103e-01 -7.893053735e-01 -9.597486292e-01 4.18 -4.293041566e-01 -7.664931459e-01 -9.355122096e-01 4.20 -4.137208350e-01 -7.438498582e-01 -9.110361483e-01 4.22 -3.989563591e-01 -7.213386656e-01 -8.862792176e-01 4.24 -3.841384268e-01 -6.989240327e-01 -8.612008936e-01 4.26 -3.683323115e-01 -6.765859613e-01 -8.357913086e-01 4.28 -3.511184559e-01 -6.543382132e-01 -8.100880630e-01 4.30 -3.327004555e-01 -6.321890957e-01 -7.841329972e-01 4.32 -3.143620682e-01 -6.101528238e-01 -7.579680983e-01 4.34 -2.970060011e-01 -5.882284970e-01 -7.316354544e-01 4.36 -2.811079076e-01 -5.664230508e-01 -7.051777324e-01 4.38 -2.669747796e-01 -5.447393170e-01 -6.786381231e-01 4.40 -2.546326695e-01 -5.231500973e-01 -6.520585738e-01 4.42 -2.432593925e-01 -5.016629658e-01 -6.254831665e-01 4.44 -2.321750147e-01 -4.802795266e-01 -5.989559759e-01 4.46 -2.208941318e-01 -4.587668665e-01 -5.725177742e-01 4.48 -2.090970599e-01 -4.373800546e-01 -5.462188123e-01 4.50 -1.965991031e-01 -4.164520753e-01 -5.200933844e-01 4.52 -1.833202689e-01 -3.962335276e-01 -4.942007359e-01 4.54 -1.691805051e-01 -3.770570746e-01 -4.685638083e-01 4.56 -1.545028031e-01 -3.583612993e-01 -4.432400090e-01 4.58 -1.397220308e-01 -3.393658695e-01 -4.182482076e-01 4.60 -1.252077141e-01 -3.193578138e-01 -3.931807849e-01 4.62 -1.112440324e-01 -2.986601574e-01 -3.688948853e-01 4.64 -9.803019289e-02 -2.777321854e-01 -3.461973473e-01 4.66 -8.569813680e-02 -2.570893683e-01 -3.256842362e-01 4.68 -7.432682084e-02 -2.361939699e-01 -3.057457787e-01 4.70 -6.394870093e-02 -2.144646948e-01 -2.847664155e-01 4.72 -5.456207539e-02 -1.917809346e-01 -2.620840862e-01 4.74 -4.614329205e-02 -1.683171020e-01 -2.367296767e-01 4.76 -3.865334356e-02 -1.445284781e-01 -2.085458003e-01 4.78 -3.204299193e-02 -1.216138400e-01 -1.791812562e-01 4.80 -2.625670898e-02 -1.004362733e-01 -1.501091106e-01 4.82 -2.123562877e-02 -8.145614837e-02 -1.227807001e-01 4.84 -1.691968598e-02 -6.485687162e-02 -9.819946052e-02 4.86 -1.324909371e-02 -5.063931736e-02 -7.680655666e-02 4.88 -1.016529558e-02 -3.869091484e-02 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