# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Eich-S-M-Beinke-D-Schmitz-G--Fe-Cr # implementation = 2015--Eich-S-M--Fe-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 nan nan nan 0.86 6.300442380e+03 nan nan 0.88 5.767001480e+03 nan nan 0.90 5.280374197e+03 nan nan 0.92 4.835667448e+03 nan nan 0.94 4.428928361e+03 nan nan 0.96 4.056568252e+03 5.772801540e+03 6.436885220e+03 0.98 3.715295535e+03 5.323649587e+03 5.947208156e+03 1.00 3.402110648e+03 4.909862889e+03 5.496769308e+03 1.02 3.114132758e+03 4.528395305e+03 5.082034061e+03 1.04 2.848705152e+03 4.176455628e+03 4.699642334e+03 1.06 2.603531658e+03 3.851649569e+03 4.346547368e+03 1.08 2.376649717e+03 3.551822476e+03 4.019868853e+03 1.10 2.166470975e+03 3.274918514e+03 3.717088105e+03 1.12 1.971675960e+03 3.018960210e+03 3.436298767e+03 1.14 1.790986973e+03 2.782135590e+03 3.175724280e+03 1.16 1.623149625e+03 2.562707049e+03 2.933600789e+03 1.18 1.467034928e+03 2.358995506e+03 2.708237993e+03 1.20 1.321622350e+03 2.169402025e+03 2.498195540e+03 1.22 1.185929008e+03 1.992384485e+03 2.302187737e+03 1.24 1.059086351e+03 1.826595386e+03 2.119153395e+03 1.26 9.402798402e+02 1.670911359e+03 1.948151075e+03 1.28 8.287613412e+02 1.524467336e+03 1.788258373e+03 1.30 7.238633934e+02 1.386688149e+03 1.638609354e+03 1.32 6.250768969e+02 1.257066237e+03 1.498366500e+03 1.34 5.320269934e+02 1.135111808e+03 1.366698145e+03 1.36 4.443270377e+02 1.020339571e+03 1.242819257e+03 1.38 3.616271083e+02 9.122617664e+02 1.125987232e+03 1.40 2.855994618e+02 8.103889749e+02 1.015494617e+03 1.42 2.245277525e+02 7.142479701e+02 9.108556960e+02 1.44 1.765097213e+02 6.234337627e+02 8.117798310e+02 1.46 1.387787872e+02 5.376091945e+02 7.179957477e+02 1.48 1.091409264e+02 4.563962520e+02 6.292334457e+02 1.50 8.586217958e+01 3.794671785e+02 5.452756639e+02 1.52 6.758031340e+01 3.070319284e+02 4.658570437e+02 1.54 5.322460450e+01 2.461279360e+02 3.907097195e+02 1.56 4.195161024e+01 1.973276390e+02 3.196418152e+02 1.58 3.309471632e+01 1.582296177e+02 2.581715088e+02 1.60 2.612905580e+01 1.268991710e+02 2.085544229e+02 1.62 2.063882585e+01 1.017863063e+02 1.684996286e+02 1.64 1.629602415e+01 8.165020826e+01 1.361739692e+02 1.66 1.284778074e+01 6.550332163e+01 1.100901150e+02 1.68 1.009772373e+01 5.255554959e+01 8.904152284e+01 1.70 7.892944501e+00 4.217464021e+01 7.204776641e+01 1.72 6.114543086e+00 3.385329366e+01 5.831761716e+01 1.74 4.670298578e+00 2.718215451e+01 4.721739554e+01 1.76 3.488649267e+00 2.183188437e+01 3.823525936e+01 1.78 2.513933867e+00 1.753658497e+01 3.095841313e+01 1.80 1.702988517e+00 1.408009477e+01 2.505519125e+01 1.82 1.022395484e+00 1.128900194e+01 2.025760100e+01 1.84 4.461962895e-01 9.024893255e+00 1.634960298e+01 1.86 -4.596077114e-02 7.177000062e+00 1.315747180e+01 1.88 -4.704707262e-01 5.657406148e+00 1.054157900e+01 1.90 -8.406398502e-01 4.398646936e+00 8.390041225e+00 1.92 -1.167220825e+00 3.347659768e+00 6.613649957e+00 1.94 -1.458355536e+00 2.462526808e+00 5.140622812e+00 1.96 -1.720481486e+00 1.710168569e+00 3.913177824e+00 1.98 -1.959019882e+00 1.064490616e+00 2.884879133e+00 2.00 -2.178745936e+00 5.049011800e-01 2.018637935e+00 2.02 -2.382260921e+00 1.511740551e-02 1.285442309e+00 2.04 -2.570701883e+00 -4.176840305e-01 6.623085696e-01 2.06 -2.744833557e+00 -8.031084083e-01 1.301387591e-01 2.08 -2.905173819e+00 -1.148396892e+00 -3.269977344e-01 2.10 -3.052095527e+00 -1.459312305e+00 -7.221545738e-01 2.12 -3.185798487e+00 -1.740660447e+00 -1.066008320e+00 2.14 -3.306033460e+00 -1.995816848e+00 -1.367368901e+00 2.16 -3.412299286e+00 -2.227066959e+00 -1.633593338e+00 2.18 -3.504465361e+00 -2.436288020e+00 -1.869956975e+00 2.20 -3.582561350e+00 -2.625039031e+00 -2.080454918e+00 2.22 -3.646634564e+00 -2.794686690e+00 -2.268385644e+00 2.24 -3.696855600e+00 -2.946555115e+00 -2.436505721e+00 2.26 -3.733414927e+00 -3.081799942e+00 -2.587151685e+00 2.28 -3.756601849e+00 -3.201449762e+00 -2.722335630e+00 2.30 -3.766768203e+00 -3.306609519e+00 -2.843819384e+00 2.32 -3.764258112e+00 -3.398403950e+00 -2.953174126e+00 2.34 -3.749408689e+00 -3.477889344e+00 -3.051843579e+00 2.36 -3.722808210e+00 -3.546066803e+00 -3.141079297e+00 2.38 -3.685983945e+00 -3.603819395e+00 -3.221795959e+00 2.40 -3.640703036e+00 -3.651808132e+00 -3.294622988e+00 2.42 -3.588742599e+00 -3.690710369e+00 -3.360311706e+00 2.44 -3.531921627e+00 -3.721470076e+00 -3.420033467e+00 2.46 -3.471886580e+00 -3.744688379e+00 -3.474611758e+00 2.48 -3.410050737e+00 -3.760387752e+00 -3.524086671e+00 2.50 -3.347374601e+00 -3.768584226e+00 -3.568421288e+00 2.52 -3.284014425e+00 -3.769625136e+00 -3.607567049e+00 2.54 -3.220042072e+00 -3.764002076e+00 -3.641465777e+00 2.56 -3.155531487e+00 -3.752276732e+00 -3.670051437e+00 2.58 -3.090525464e+00 -3.735021284e+00 -3.693251679e+00 2.60 -3.025013610e+00 -3.712810627e+00 -3.710989169e+00 2.62 -2.958983402e+00 -3.686229752e+00 -3.723182852e+00 2.64 -2.892425289e+00 -3.655823717e+00 -3.729777374e+00 2.66 -2.825332630e+00 -3.621791841e+00 -3.730781802e+00 2.68 -2.757702538e+00 -3.584162581e+00 -3.726214151e+00 2.70 -2.689535941e+00 -3.542964105e+00 -3.716092549e+00 2.72 -2.620837271e+00 -3.498232545e+00 -3.700434910e+00 2.74 -2.551619653e+00 -3.450021904e+00 -3.679259270e+00 2.76 -2.481908044e+00 -3.398390288e+00 -3.652584083e+00 2.78 -2.411731484e+00 -3.343397547e+00 -3.620428428e+00 2.80 -2.341122305e+00 -3.285104907e+00 -3.582812153e+00 2.82 -2.270116065e+00 -3.223575784e+00 -3.539755946e+00 2.84 -2.198751498e+00 -3.158875877e+00 -3.491281353e+00 2.86 -2.127070438e+00 -3.091073125e+00 -3.437410585e+00 2.88 -2.055128380e+00 -3.020250150e+00 -3.378184996e+00 2.90 -1.983096387e+00 -2.946752031e+00 -3.314030578e+00 2.92 -1.911216281e+00 -2.871108690e+00 -3.245630491e+00 2.94 -1.839733475e+00 -2.793857296e+00 -3.173691696e+00 2.96 -1.768895661e+00 -2.715537493e+00 -3.098936249e+00 2.98 -1.698952922e+00 -2.636689052e+00 -3.022086400e+00 3.00 -1.630157880e+00 -2.557818620e+00 -2.943871771e+00 3.02 -1.562765316e+00 -2.479407488e+00 -2.865040276e+00 3.04 -1.497029045e+00 -2.401930586e+00 -2.786333480e+00 3.06 -1.433122043e+00 -2.325644589e+00 -2.708163815e+00 3.08 -1.371120060e+00 -2.250564910e+00 -2.630579828e+00 3.10 -1.311023539e+00 -2.176696567e+00 -2.553612878e+00 3.12 -1.252794601e+00 -2.104046681e+00 -2.477296338e+00 3.14 -1.196396004e+00 -2.032624404e+00 -2.401665257e+00 3.16 -1.141791257e+00 -1.962440837e+00 -2.326756348e+00 3.18 -1.088944298e+00 -1.893508949e+00 -2.252607976e+00 3.20 -1.037819104e+00 -1.825843482e+00 -2.179260143e+00 3.22 -9.883792096e-01 -1.759460700e+00 -2.106754268e+00 3.24 -9.405870412e-01 -1.694377749e+00 -2.035132486e+00 3.26 -8.944034138e-01 -1.630613009e+00 -1.964438175e+00 3.28 -8.497868612e-01 -1.568186627e+00 -1.894716136e+00 3.30 -8.066928226e-01 -1.507120102e+00 -1.826012556e+00 3.32 -7.650727060e-01 -1.447435803e+00 -1.758374975e+00 3.34 -7.248728385e-01 -1.389156774e+00 -1.691852822e+00 3.36 -6.860332275e-01 -1.332306517e+00 -1.626500626e+00 3.38 -6.484934144e-01 -1.276908740e+00 -1.562375743e+00 3.40 -6.122046377e-01 -1.222987099e+00 -1.499536759e+00 3.42 -5.771106883e-01 -1.170564855e+00 -1.438043451e+00 3.44 -5.431449125e-01 -1.119662053e+00 -1.377953061e+00 3.46 -5.102770853e-01 -1.070265455e+00 -1.319275824e+00 3.48 -4.785174979e-01 -1.022337711e+00 -1.261989418e+00 3.50 -4.478790812e-01 -9.758386779e-01 -1.206071924e+00 3.52 -4.183766992e-01 -9.307253785e-01 -1.151502496e+00 3.54 -3.900228588e-01 -8.869508319e-01 -1.098261345e+00 3.56 -3.626612907e-01 -8.444634210e-01 -1.046329730e+00 3.58 -3.377134311e-01 -8.032074768e-01 -9.956899423e-01 3.60 -3.129536848e-01 -7.631279000e-01 -9.463253074e-01 3.62 -2.856720073e-01 -7.241628427e-01 -8.982201803e-01 3.64 -2.590258206e-01 -6.862421283e-01 -8.513599525e-01 3.66 -2.358575164e-01 -6.493029786e-01 -8.057310618e-01 3.68 -2.164122036e-01 -6.133307176e-01 -7.613210113e-01 3.70 -2.000527295e-01 -5.783204846e-01 -7.181184032e-01 3.72 -1.860064888e-01 -5.442647483e-01 -6.761129555e-01 3.74 -1.735455166e-01 -5.111548778e-01 -6.352955594e-01 3.76 -1.620117876e-01 -4.789847518e-01 -5.956583709e-01 3.78 -1.507512534e-01 -4.477503353e-01 -5.571949644e-01 3.80 -1.398609557e-01 -4.174492911e-01 -5.199005234e-01 3.82 -1.298857030e-01 -3.880812012e-01 -4.837716302e-01 3.84 -1.211403772e-01 -3.596471004e-01 -4.488065954e-01 3.86 -1.123330127e-01 -3.321489581e-01 -4.150056038e-01 3.88 -1.024656722e-01 -3.055921846e-01 -3.823704091e-01 3.90 -9.126836942e-02 -2.799841969e-01 -3.509064079e-01 3.92 -7.900552178e-02 -2.553192223e-01 -3.206196774e-01 3.94 -6.681634987e-02 -2.312827533e-01 -2.915204160e-01 3.96 -5.553337712e-02 -2.089671237e-01 -2.636197940e-01 3.98 -4.556233814e-02 -1.903005042e-01 -2.364539715e-01 4.00 -3.703378652e-02 -1.690750815e-01 -2.131976490e-01 4.02 -2.991278906e-02 -1.423250532e-01 -1.907062179e-01 4.04 -2.408238161e-02 -1.138492498e-01 -1.613820384e-01 4.06 -1.938979633e-02 -8.897812189e-02 -1.285889772e-01 4.08 -1.567330919e-02 -6.942643215e-02 -1.002994657e-01 4.10 -1.277590490e-02 -5.503456026e-02 -7.895890614e-02 4.12 -1.055041599e-02 -4.495090714e-02 -6.406633851e-02 4.14 -8.860938344e-03 -3.819300607e-02 -5.424390218e-02 4.16 -7.585038605e-03 -3.385108611e-02 -4.806881408e-02 4.18 -6.605123782e-03 -3.110204409e-02 -4.426229781e-02 4.20 -5.804822251e-03 -2.917595792e-02 -4.165681884e-02 4.22 -5.087720779e-03 -2.745171752e-02 -3.932080181e-02 4.24 -4.433574548e-03 -2.580481260e-02 -3.707055621e-02 4.26 -3.840004433e-03 -2.422847860e-02 -3.490256890e-02 4.28 -3.304313935e-03 -2.272226045e-02 -3.281402888e-02 4.30 -2.823590349e-03 -2.128604642e-02 -3.080331507e-02 4.32 -2.394780216e-03 -1.991911630e-02 -2.886939344e-02 4.34 -2.014745104e-03 -1.862020538e-02 -2.700984200e-02 4.36 -1.680302377e-03 -1.738968856e-02 -2.522179241e-02 4.38 -1.388254572e-03 -1.622170063e-02 -2.351008461e-02 4.40 -1.135410180e-03 -1.510994134e-02 -2.187803596e-02 4.42 -9.185979688e-04 -1.404973672e-02 -2.032729885e-02 4.44 -7.346765161e-04 -1.303757138e-02 -1.885878850e-02 4.46 -5.805401980e-04 -1.207073337e-02 -1.747327082e-02 4.48 -4.531226093e-04 -1.114706353e-02 -1.616332765e-02 4.50 -3.493981390e-04 -1.026533737e-02 -1.492229744e-02 4.52 -2.663822547e-04 -9.424853778e-03 -1.374530342e-02 4.54 -2.011309113e-04 -8.625861187e-03 -1.262876612e-02 4.56 -1.507393894e-04 -7.870228080e-03 -1.157002983e-02 4.58 -1.123407957e-04 -7.158955853e-03 -1.056707873e-02 4.60 -8.310438856e-05 -6.492103950e-03 -9.618323058e-03 4.62 -6.023407402e-05 -5.868084259e-03 -8.721842852e-03 4.64 -4.150383800e-05 -5.285928251e-03 -7.877545112e-03 4.66 -2.641060009e-05 -4.744597259e-03 -7.086400105e-03 4.68 -1.481306626e-05 -4.242849536e-03 -6.348517371e-03 4.70 -6.598319309e-06 -3.779296622e-03 -5.663344294e-03 4.72 -1.680697792e-06 -3.352447000e-03 -5.029825398e-03 4.74 -8.624183062e-10 -2.960739700e-03 -4.446527380e-03 4.76 0.000000000e+00 -2.602569977e-03 -3.911736877e-03 4.78 0.000000000e+00 -2.276308731e-03 -3.423536578e-03 4.80 0.000000000e+00 -1.980317047e-03 -2.979864182e-03 4.82 0.000000000e+00 -1.712956912e-03 -2.578557797e-03 4.84 0.000000000e+00 -1.472598962e-03 -2.217390658e-03 4.86 0.000000000e+00 -1.257627949e-03 -1.894097442e-03 4.88 0.000000000e+00 -1.066446432e-03 -1.606394021e-03 4.90 0.000000000e+00 -8.974771564e-04 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-5.152679091e-06 5.28 0.000000000e+00 -8.557755989e-07 -1.283702705e-06 5.30 0.000000000e+00 0.000000000e+00 -1.601438218e-21 5.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 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