# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = CuS3FeS # 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 7.550551391e+02 nan nan 0.92 6.886507662e+02 nan nan 0.94 6.250137158e+02 nan nan 0.96 5.637276632e+02 nan nan 0.98 5.061230884e+02 6.110060455e+02 nan 1.00 4.529175801e+02 5.649646785e+02 nan 1.02 4.044073937e+02 5.228362369e+02 8.079016897e+02 1.04 3.606069703e+02 4.836599194e+02 7.476937002e+02 1.06 3.213379389e+02 4.457295991e+02 6.894440075e+02 1.08 2.858428141e+02 4.082351859e+02 6.319375290e+02 1.10 2.537297501e+02 3.714073974e+02 5.755186687e+02 1.12 2.248726472e+02 3.360688788e+02 5.214184055e+02 1.14 1.990781028e+02 3.027382474e+02 4.704107264e+02 1.16 1.761163488e+02 2.717133723e+02 4.229378128e+02 1.18 1.557418395e+02 2.431324168e+02 3.792018590e+02 1.20 1.377069956e+02 2.170201896e+02 3.392349040e+02 1.22 1.217713931e+02 1.933232087e+02 3.029515889e+02 1.24 1.077077995e+02 1.719359579e+02 2.701886604e+02 1.26 9.530544959e+01 1.527203728e+02 2.407342927e+02 1.28 8.437158447e+01 1.355201180e+02 2.143495590e+02 1.30 7.473184939e+01 1.201708853e+02 1.907839034e+02 1.32 6.622987783e+01 1.065076624e+02 1.697860561e+02 1.34 5.872638026e+01 9.436958252e+01 1.511113617e+02 1.36 5.209795824e+01 8.360325130e+01 1.345267253e+02 1.38 4.623603911e+01 7.406492356e+01 1.198137952e+02 1.40 4.104549808e+01 6.562161425e+01 1.067706136e+02 1.42 3.644288713e+01 5.815153742e+01 9.521225667e+01 1.44 3.235514362e+01 5.154407391e+01 8.497075479e+01 1.46 2.871844278e+01 4.569942356e+01 7.589454350e+01 1.48 2.547710070e+01 4.052804944e+01 6.784761395e+01 1.50 2.258258642e+01 3.594999731e+01 6.070847858e+01 1.52 1.999265443e+01 3.189415761e+01 5.436905013e+01 1.54 1.767057147e+01 2.829764524e+01 4.873365541e+01 1.56 1.558443047e+01 2.510503693e+01 4.371788570e+01 1.58 1.370645614e+01 2.226742884e+01 3.924723922e+01 1.60 1.201217089e+01 1.974174429e+01 3.525607263e+01 1.62 1.048033418e+01 1.749010671e+01 3.168664730e+01 1.64 9.092661055e+00 1.547926438e+01 2.848825483e+01 1.66 7.833430872e+00 1.368006651e+01 2.561642083e+01 1.68 6.689144658e+00 1.206699096e+01 2.303218744e+01 1.70 5.648219873e+00 1.061771957e+01 2.070146817e+01 1.72 4.700665863e+00 9.312758171e+00 1.859447074e+01 1.74 3.837805218e+00 8.135098558e+00 1.668518379e+01 1.76 3.052098344e+00 7.069898409e+00 1.495089443e+01 1.78 2.336939222e+00 6.104056200e+00 1.337157385e+01 1.80 1.686386755e+00 5.226106909e+00 1.192969300e+01 1.82 1.095050169e+00 4.426129372e+00 1.061005924e+01 1.84 5.580337593e-01 3.695552611e+00 9.399524262e+00 1.86 7.088762660e-02 3.026983680e+00 8.286724613e+00 1.88 -3.704366080e-01 2.414055931e+00 7.261852964e+00 1.90 -7.696254822e-01 1.851295897e+00 6.316457365e+00 1.92 -1.130039298e+00 1.334006308e+00 5.443264762e+00 1.94 -1.454744026e+00 8.581634736e-01 4.636026130e+00 1.96 -1.746539866e+00 4.203274781e-01 3.889380898e+00 1.98 -2.007986844e+00 1.755256374e-02 3.198721697e+00 2.00 -2.241427754e+00 -3.527415438e-01 2.560000586e+00 2.02 -2.449008698e+00 -6.928532422e-01 1.969602926e+00 2.04 -2.632697537e+00 -1.004835329e+00 1.424292294e+00 2.06 -2.794300443e+00 -1.290525166e+00 9.211646109e-01 2.08 -2.935478274e+00 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-3.344260313e+00 -3.431630753e+00 -3.332265955e+00 2.46 -3.301992987e+00 -3.437322221e+00 -3.381535233e+00 2.48 -3.256747799e+00 -3.437069101e+00 -3.420892970e+00 2.50 -3.208865844e+00 -3.431345894e+00 -3.451094057e+00 2.52 -3.158680478e+00 -3.420598537e+00 -3.472848343e+00 2.54 -3.106551625e+00 -3.405245929e+00 -3.486823046e+00 2.56 -3.052777210e+00 -3.385681382e+00 -3.493645033e+00 2.58 -2.997631995e+00 -3.362273989e+00 -3.493902984e+00 2.60 -2.941369068e+00 -3.335369937e+00 -3.488149456e+00 2.62 -2.884221239e+00 -3.305293745e+00 -3.476902829e+00 2.64 -2.826402356e+00 -3.272349443e+00 -3.460649161e+00 2.66 -2.768108542e+00 -3.236821693e+00 -3.439843949e+00 2.68 -2.709519361e+00 -3.198976848e+00 -3.414913794e+00 2.70 -2.650798910e+00 -3.159063965e+00 -3.386257984e+00 2.72 -2.592096848e+00 -3.117315759e+00 -3.354249999e+00 2.74 -2.533549365e+00 -3.073949515e+00 -3.319238930e+00 2.76 -2.475282667e+00 -3.029167947e+00 -3.281550836e+00 2.78 -2.417435956e+00 -2.983160021e+00 -3.241490022e+00 2.80 -2.360175662e+00 -2.936101725e+00 -3.199340252e+00 2.82 -2.303680027e+00 -2.888156810e+00 -3.155365908e+00 2.84 -2.248096297e+00 -2.839477485e+00 -3.109813077e+00 2.86 -2.193448524e+00 -2.790205083e+00 -3.062910586e+00 2.88 -2.139467993e+00 -2.740470682e+00 -3.014870992e+00 2.90 -2.085718127e+00 -2.690395706e+00 -2.965891503e+00 2.92 -2.032805113e+00 -2.640092830e+00 -2.916154866e+00 2.94 -1.980844314e+00 -2.589674414e+00 -2.865830203e+00 2.96 -1.929873051e+00 -2.539264698e+00 -2.815073801e+00 2.98 -1.879923060e+00 -2.488997047e+00 -2.764029866e+00 3.00 -1.831020918e+00 -2.439000310e+00 -2.712831234e+00 3.02 -1.783188439e+00 -2.389367426e+00 -2.661600043e+00 3.04 -1.736443039e+00 -2.340094466e+00 -2.610448373e+00 3.06 -1.690798092e+00 -2.290976653e+00 -2.559478854e+00 3.08 -1.646263245e+00 -2.241926343e+00 -2.508785235e+00 3.10 -1.602844730e+00 -2.193325957e+00 -2.458452927e+00 3.12 -1.560545641e+00 -2.145225625e+00 -2.408559521e+00 3.14 -1.519366206e+00 -2.097667363e+00 -2.359175270e+00 3.16 -1.479304032e+00 -2.050688919e+00 -2.310363555e+00 3.18 -1.440354339e+00 -2.004324046e+00 -2.262181315e+00 3.20 -1.402510173e+00 -1.958602766e+00 -2.214679464e+00 3.22 -1.365762614e+00 -1.913551608e+00 -2.167903281e+00 3.24 -1.330100963e+00 -1.869193850e+00 -2.121892781e+00 3.26 -1.295512915e+00 -1.825549729e+00 -2.076683059e+00 3.28 -1.261984730e+00 -1.782636652e+00 -2.032304627e+00 3.30 -1.229501381e+00 -1.740469390e+00 -1.988783726e+00 3.32 -1.198046700e+00 -1.699060262e+00 -1.946142616e+00 3.34 -1.167603512e+00 -1.658419308e+00 -1.904399862e+00 3.36 -1.138153754e+00 -1.618554453e+00 -1.863570604e+00 3.38 -1.109678597e+00 -1.579471660e+00 -1.823670347e+00 3.40 -1.082158548e+00 -1.541175076e+00 -1.784732014e+00 3.42 -1.055573553e+00 -1.503667168e+00 -1.746812094e+00 3.44 -1.029903089e+00 -1.466948852e+00 -1.709983517e+00 3.46 -1.005126246e+00 -1.431019616e+00 -1.674318610e+00 3.48 -9.812218105e-01 -1.395877628e+00 -1.639854364e+00 3.50 -9.581683386e-01 -1.361519850e+00 -1.606530536e+00 3.52 -9.359442214e-01 -1.327942134e+00 -1.574090181e+00 3.54 -9.145277495e-01 -1.295139317e+00 -1.541968486e+00 3.56 -8.938971695e-01 -1.263105313e+00 -1.510434585e+00 3.58 -8.740307378e-01 -1.231833192e+00 -1.479816806e+00 3.60 -8.549067684e-01 -1.201315260e+00 -1.450105008e+00 3.62 -8.365036779e-01 -1.171543133e+00 -1.421287941e+00 3.64 -8.188000255e-01 -1.142507803e+00 -1.393353361e+00 3.66 -8.017745503e-01 -1.114199705e+00 -1.366288136e+00 3.68 -7.854062049e-01 -1.086608776e+00 -1.340078343e+00 3.70 -7.696741853e-01 -1.059724512e+00 -1.314709363e+00 3.72 -7.545579581e-01 -1.033536019e+00 -1.290165967e+00 3.74 -7.400372855e-01 -1.008032061e+00 -1.266432399e+00 3.76 -7.260922464e-01 -9.832011099e-01 -1.243492448e+00 3.78 -7.127032563e-01 -9.590313850e-01 -1.221329520e+00 3.80 -6.998510834e-01 -9.355108933e-01 -1.199926706e+00 3.82 -6.875168643e-01 -9.126274668e-01 -1.179266838e+00 3.84 -6.756821159e-01 -8.903687968e-01 -1.159332549e+00 3.86 -6.643287466e-01 -8.687224657e-01 -1.140106324e+00 3.88 -6.534390869e-01 -8.476759767e-01 -1.121570547e+00 3.90 -6.430006829e-01 -8.272167812e-01 -1.103707548e+00 3.92 -6.330279182e-01 -8.073323042e-01 -1.086499643e+00 3.94 -6.235728311e-01 -7.880099677e-01 -1.069929171e+00 3.96 -6.147197395e-01 -7.692372124e-01 -1.053978529e+00 3.98 -6.065659670e-01 -7.510015175e-01 -1.038630203e+00 4.00 -5.991876790e-01 -7.332904190e-01 -1.023866798e+00 4.02 -5.926010193e-01 -7.160915266e-01 -1.009671066e+00 4.04 -5.867262662e-01 -6.993925389e-01 -9.960259246e-01 4.06 -5.812850968e-01 -6.831812576e-01 -9.829144839e-01 4.08 -5.754302609e-01 -6.674456001e-01 -9.703200628e-01 4.10 -5.686487922e-01 -6.521736111e-01 -9.582262075e-01 4.12 -5.620981539e-01 -6.373534731e-01 -9.466167069e-01 4.14 -5.557888448e-01 -6.229735158e-01 -9.354756061e-01 4.16 -5.497108886e-01 -6.090222246e-01 -9.247872189e-01 4.18 -5.438546384e-01 -5.954882482e-01 -9.145361380e-01 4.20 -5.382107699e-01 -5.823604050e-01 -9.047072440e-01 4.22 -5.327702750e-01 -5.696276894e-01 -8.952857137e-01 4.24 -5.275244550e-01 -5.572792766e-01 -8.862570264e-01 4.26 -5.224500968e-01 -5.453045273e-01 -8.776069691e-01 4.28 -5.172660645e-01 -5.336929912e-01 -8.693216411e-01 4.30 -5.111075345e-01 -5.224344105e-01 -8.613874572e-01 4.32 -5.024626079e-01 -5.115187224e-01 -8.537911503e-01 4.34 -4.890894460e-01 -5.009360611e-01 -8.465197728e-01 4.36 -4.678213711e-01 -4.906767593e-01 -8.395606972e-01 4.38 -4.342576208e-01 -4.807313499e-01 -8.329016170e-01 4.40 -3.825532585e-01 -4.710905660e-01 -8.265305452e-01 4.42 -3.062833054e-01 -4.617453417e-01 -8.204358136e-01 4.44 -2.044141558e-01 -4.526868119e-01 -8.146060711e-01 4.46 -1.137375467e-01 -4.439063121e-01 -8.090302816e-01 4.48 -1.043751975e-01 -4.353953773e-01 -8.036977208e-01 4.50 -1.012351869e-01 -4.271457417e-01 -7.985979739e-01 4.52 -9.818844421e-02 -4.191493369e-01 -7.937209314e-01 4.54 -9.523227016e-02 -4.113982908e-01 -7.890567859e-01 4.56 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