# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Byggmastar-J-Nagel-M-Albe-K-et-al--Fe-O # implementation = 2019--Byggmastar-J--Fe-O--LAMMPS--ipr1 # composition = FeO3 # 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 7.632773941e+02 nan nan 0.72 6.762206964e+02 nan nan 0.74 5.992507083e+02 nan nan 0.76 5.312722859e+02 7.793691097e+02 nan 0.78 4.710003674e+02 6.966461654e+02 7.852453443e+02 0.80 4.175070071e+02 6.228753468e+02 7.053021363e+02 0.82 3.700184739e+02 5.568468472e+02 6.337017888e+02 0.84 3.277186971e+02 4.975132080e+02 5.695777065e+02 0.86 2.898835928e+02 4.444933991e+02 5.118995444e+02 0.88 2.559218561e+02 3.973240326e+02 4.596099783e+02 0.90 2.257523934e+02 3.549545459e+02 4.122725642e+02 0.92 1.989923647e+02 3.168168748e+02 3.697835830e+02 0.94 1.752739881e+02 2.826816997e+02 3.314520213e+02 0.96 1.544904057e+02 2.524967435e+02 2.968081436e+02 0.98 1.364715041e+02 2.257645267e+02 2.655383481e+02 1.00 1.208871897e+02 2.018896230e+02 2.375110634e+02 1.02 1.072368162e+02 1.803293987e+02 2.123719796e+02 1.04 9.513285776e+01 1.608335680e+02 1.898261601e+02 1.06 8.433026243e+01 1.433093528e+02 1.696663983e+02 1.08 7.473133341e+01 1.276849831e+02 1.517828735e+02 1.10 6.623976841e+01 1.139277194e+02 1.360678535e+02 1.12 5.872384920e+01 1.018561525e+02 1.221398439e+02 1.14 5.200628933e+01 9.124282592e+01 1.096809088e+02 1.16 4.599088396e+01 8.194314144e+01 9.843429427e+01 1.18 4.060933619e+01 7.370678886e+01 8.821953918e+01 1.20 3.587658334e+01 6.628204526e+01 7.897954079e+01 1.22 3.186689929e+01 5.948549191e+01 7.069704404e+01 1.24 2.852929919e+01 5.322029334e+01 6.339992194e+01 1.26 2.553781200e+01 4.750972277e+01 5.706044721e+01 1.28 2.283021585e+01 4.242138844e+01 5.144287868e+01 1.30 2.037638426e+01 3.791324832e+01 4.647079574e+01 1.32 1.814116859e+01 3.392190130e+01 4.208474217e+01 1.34 1.606220021e+01 3.035192987e+01 3.820132131e+01 1.36 1.413009173e+01 2.716345346e+01 3.463506733e+01 1.38 1.234564169e+01 2.433354359e+01 3.128351842e+01 1.40 1.071846832e+01 2.183641068e+01 2.814377766e+01 1.42 9.268788019e+00 1.962796406e+01 2.522234974e+01 1.44 8.014178898e+00 1.761962714e+01 2.253348352e+01 1.46 6.911348644e+00 1.578511128e+01 2.009655878e+01 1.48 5.908522254e+00 1.410647633e+01 1.792260366e+01 1.50 4.994202109e+00 1.256939228e+01 1.594704758e+01 1.52 4.160817200e+00 1.115373423e+01 1.413616083e+01 1.54 3.402789668e+00 9.843191251e+00 1.248521552e+01 1.56 2.710297688e+00 8.630921228e+00 1.098892018e+01 1.58 2.045926568e+00 7.508357885e+00 9.640978658e+00 1.60 1.406966672e+00 6.465931648e+00 8.433742584e+00 1.62 7.980560128e-01 5.507019724e+00 7.358010232e+00 1.64 2.226378345e-01 4.634751931e+00 6.396438222e+00 1.66 -3.170232438e-01 3.839388105e+00 5.519233274e+00 1.68 -8.189007668e-01 3.087766902e+00 4.717551506e+00 1.70 -1.281134576e+00 2.389362631e+00 3.983126930e+00 1.72 -1.707396153e+00 1.763571266e+00 3.309469982e+00 1.74 -2.103472946e+00 1.205164880e+00 2.691465944e+00 1.76 -2.472729989e+00 6.861536306e-01 2.121896119e+00 1.78 -2.815336891e+00 2.051343111e-01 1.597911244e+00 1.80 -3.124173679e+00 -2.387853485e-01 1.115031018e+00 1.82 -3.383157140e+00 -6.475680525e-01 6.674844765e-01 1.84 -3.575386430e+00 -1.024489146e+00 2.511289272e-01 1.86 -3.704866640e+00 -1.368802290e+00 -1.332074764e-01 1.88 -3.772475933e+00 -1.679551418e+00 -4.784034773e-01 1.90 -3.809059205e+00 -1.955895219e+00 -7.753578766e-01 1.92 -3.839846133e+00 -2.207250931e+00 -1.042227829e+00 1.94 -3.869550941e+00 -2.441487458e+00 -1.308717455e+00 1.96 -3.897905750e+00 -2.656067245e+00 -1.572435968e+00 1.98 -3.924917764e+00 -2.849161713e+00 -1.830585429e+00 2.00 -3.950344235e+00 -3.021029437e+00 -2.080898596e+00 2.02 -3.973970868e+00 -3.183080620e+00 -2.321680324e+00 2.04 -3.995593147e+00 -3.337952420e+00 -2.551812894e+00 2.06 -4.014990437e+00 -3.486025503e+00 -2.770722111e+00 2.08 -4.031894720e+00 -3.627369252e+00 -2.978298756e+00 2.10 -4.045956801e+00 -3.762247938e+00 -3.175056282e+00 2.12 -4.056714098e+00 -3.890395375e+00 -3.361930751e+00 2.14 -4.063565537e+00 -4.011256809e+00 -3.538723664e+00 2.16 -4.065760434e+00 -4.123771034e+00 -3.704785528e+00 2.18 -4.062408851e+00 -4.226156860e+00 -3.858676519e+00 2.20 -4.052520187e+00 -4.315758656e+00 -3.997759921e+00 2.22 -4.035073683e+00 -4.389035730e+00 -4.117927370e+00 2.24 -4.009118747e+00 -4.441797997e+00 -4.213675382e+00 2.26 -3.973894994e+00 -4.469764492e+00 -4.278770321e+00 2.28 -3.928953534e+00 -4.469419046e+00 -4.307584317e+00 2.30 -3.874255653e+00 -4.438965828e+00 -4.296813677e+00 2.32 -3.814558018e+00 -4.392515615e+00 -4.264580603e+00 2.34 -3.754494786e+00 -4.344335914e+00 -4.229694651e+00 2.36 -3.694181327e+00 -4.294622036e+00 -4.192536591e+00 2.38 -3.633723677e+00 -4.243555776e+00 -4.153556334e+00 2.40 -3.573219173e+00 -4.191306259e+00 -4.112684128e+00 2.42 -3.512757044e+00 -4.138030731e+00 -4.070235420e+00 2.44 -3.452418968e+00 -4.083875311e+00 -4.026377261e+00 2.46 -3.392279590e+00 -4.028975681e+00 -3.981265691e+00 2.48 -3.332407010e+00 -3.973457752e+00 -3.935046391e+00 2.50 -3.272863233e+00 -3.917438276e+00 -3.887855305e+00 2.52 -3.213704592e+00 -3.861025426e+00 -3.839819218e+00 2.54 -3.154982153e+00 -3.804319340e+00 -3.791056307e+00 2.56 -3.096742075e+00 -3.747412634e+00 -3.741676654e+00 2.58 -3.039025965e+00 -3.690390877e+00 -3.691782735e+00 2.60 -2.981871196e+00 -3.633266279e+00 -3.641469875e+00 2.62 -2.925311214e+00 -3.567795052e+00 -3.590826685e+00 2.64 -2.869375816e+00 -3.488905857e+00 -3.539935461e+00 2.66 -2.814091419e+00 -3.397745236e+00 -3.488872575e+00 2.68 -2.759481304e+00 -3.295673148e+00 -3.437708829e+00 2.70 -2.691299010e+00 -3.184230440e+00 -3.386509800e+00 2.72 -2.584841176e+00 -3.065102646e+00 -3.335336156e+00 2.74 -2.442044081e+00 -2.940098988e+00 -3.284243961e+00 2.76 -2.265675689e+00 -2.811197417e+00 -3.233284957e+00 2.78 -2.058804981e+00 -2.680792471e+00 -3.182506832e+00 2.80 -1.824854538e+00 -2.552494082e+00 -3.131953470e+00 2.82 -1.567720867e+00 -2.433143132e+00 -3.081665192e+00 2.84 -1.292060017e+00 -2.335911634e+00 -3.031678976e+00 2.86 -1.003944531e+00 -2.278072120e+00 -2.982028669e+00 2.88 -7.122929435e-01 -2.239402573e+00 -2.932745182e+00 2.90 -4.317530363e-01 -2.201112885e+00 -2.883856682e+00 2.92 -1.881639754e-01 -2.163217782e+00 -2.835388761e+00 2.94 -2.829319651e-02 -2.125730433e+00 -2.787364605e+00 2.96 0.000000000e+00 -2.088662550e+00 -2.739805149e+00 2.98 0.000000000e+00 -2.052024488e+00 -2.692729220e+00 3.00 0.000000000e+00 -2.015825333e+00 -2.646153680e+00 3.02 0.000000000e+00 -1.967980721e+00 -2.584673390e+00 3.04 0.000000000e+00 -1.897246242e+00 -2.493901478e+00 3.06 0.000000000e+00 -1.804979699e+00 -2.375491729e+00 3.08 0.000000000e+00 -1.692664157e+00 -2.231255253e+00 3.10 0.000000000e+00 -1.561916852e+00 -2.063171975e+00 3.12 0.000000000e+00 -1.414505544e+00 -1.873407128e+00 3.14 0.000000000e+00 -1.252384865e+00 -1.664346301e+00 3.16 0.000000000e+00 -1.077778871e+00 -1.438678668e+00 3.18 0.000000000e+00 -8.933633933e-01 -1.199591616e+00 3.20 0.000000000e+00 -7.026548403e-01 -9.512078786e-01 3.22 0.000000000e+00 -5.108066994e-01 -6.995223759e-01 3.24 0.000000000e+00 -3.261525689e-01 -4.542967272e-01 3.26 0.000000000e+00 -1.628966509e-01 -2.326573859e-01 3.28 0.000000000e+00 -4.436946421e-02 -6.539799156e-02 3.30 0.000000000e+00 1.138451300e-11 2.649888160e-11 3.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.36 0.000000000e+00 0.000000000e+00 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