# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Tramontina-D-R-Deluigi-O-R-Pinzon-R-et-al--Fe-Cu-Ni # implementation = 2023--Tramontina-D-R--Fe-Cu-Ni--LAMMPS--ipr1 # composition = FeNi # 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 2023-06-29 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan 8.328762831e+02 8.328762831e+02 nan nan 0.80 nan nan nan nan 7.400455993e+02 7.400455993e+02 nan nan 0.82 nan nan nan nan 6.594830373e+02 6.594830373e+02 nan nan 0.84 nan nan nan nan 5.894933743e+02 5.894933743e+02 nan nan 0.86 nan nan nan nan 5.286068549e+02 5.286068549e+02 nan nan 0.88 nan nan nan nan 4.754643625e+02 4.754643625e+02 nan nan 0.90 7.127490081e+02 7.127490081e+02 nan nan 4.288500369e+02 4.288500369e+02 nan nan 0.92 6.414108285e+02 6.414108285e+02 nan nan 3.878047885e+02 3.878047885e+02 nan nan 0.94 5.786041180e+02 5.786041180e+02 nan nan 3.514572965e+02 3.514572965e+02 nan nan 0.96 5.231919976e+02 5.231919976e+02 nan nan 3.190533571e+02 3.190533571e+02 nan nan 0.98 4.741602138e+02 4.741602138e+02 nan nan 2.900820546e+02 2.900820546e+02 nan nan 1.00 4.305471074e+02 4.305471074e+02 6.179254868e+02 6.179254868e+02 2.641207408e+02 2.641207408e+02 6.621244134e+02 6.621244134e+02 1.02 3.915926728e+02 3.915926728e+02 5.623003768e+02 5.623003768e+02 2.408046144e+02 2.408046144e+02 6.031706638e+02 6.031706638e+02 1.04 3.566856405e+02 3.566856405e+02 5.121933623e+02 5.121933623e+02 2.198536623e+02 2.198536623e+02 5.497842759e+02 5.497842759e+02 1.06 3.253231368e+02 3.253231368e+02 4.671466553e+02 4.671466553e+02 2.010449005e+02 2.010449005e+02 5.014432281e+02 5.014432281e+02 1.08 2.971311519e+02 2.971311519e+02 4.266536819e+02 4.266536819e+02 1.841360598e+02 1.841360598e+02 4.577023723e+02 4.577023723e+02 1.10 2.717508543e+02 2.717508543e+02 3.901719085e+02 3.901719085e+02 1.688693483e+02 1.688693483e+02 4.181476113e+02 4.181476113e+02 1.12 2.488559107e+02 2.488559107e+02 3.572026512e+02 3.572026512e+02 1.550111434e+02 1.550111434e+02 3.824111604e+02 3.824111604e+02 1.14 2.281547590e+02 2.281547590e+02 3.273007462e+02 3.273007462e+02 1.423643941e+02 1.423643941e+02 3.501691929e+02 3.501691929e+02 1.16 2.094337751e+02 2.094337751e+02 3.000437936e+02 3.000437936e+02 1.307428934e+02 1.307428934e+02 3.210847024e+02 3.210847024e+02 1.18 1.924983520e+02 1.924983520e+02 2.751716150e+02 2.751716150e+02 1.200522850e+02 1.200522850e+02 2.947915311e+02 2.947915311e+02 1.20 1.771594740e+02 1.771594740e+02 2.525595314e+02 2.525595314e+02 1.102853905e+02 1.102853905e+02 2.709324317e+02 2.709324317e+02 1.22 1.632474325e+02 1.632474325e+02 2.320827851e+02 2.320827851e+02 1.014264394e+02 1.014264394e+02 2.492099384e+02 2.492099384e+02 1.24 1.505974464e+02 1.505974464e+02 2.135763741e+02 2.135763741e+02 9.340670363e+01 9.340670363e+01 2.293535429e+02 2.293535429e+02 1.26 1.390229017e+02 1.390229017e+02 1.967889401e+02 1.967889401e+02 8.610387967e+01 8.610387967e+01 2.111118785e+02 2.111118785e+02 1.28 1.280890777e+02 1.280890777e+02 1.811411235e+02 1.811411235e+02 7.925164647e+01 7.925164647e+01 1.939758204e+02 1.939758204e+02 1.30 1.176224056e+02 1.176224056e+02 1.663562559e+02 1.663562559e+02 7.273558531e+01 7.273558531e+01 1.777570344e+02 1.777570344e+02 1.32 1.076589469e+02 1.076589469e+02 1.524123544e+02 1.524123544e+02 6.656320880e+01 6.656320880e+01 1.625121306e+02 1.625121306e+02 1.34 9.815775926e+01 9.815775926e+01 1.392228946e+02 1.392228946e+02 6.070412466e+01 6.070412466e+01 1.481875851e+02 1.481875851e+02 1.36 8.913785626e+01 8.913785626e+01 1.267736996e+02 1.267736996e+02 5.515268983e+01 5.515268983e+01 1.347450121e+02 1.347450121e+02 1.38 8.077275891e+01 8.077275891e+01 1.152281565e+02 1.152281565e+02 4.999659586e+01 4.999659586e+01 1.223201798e+02 1.223201798e+02 1.40 7.318995925e+01 7.318995925e+01 1.047041638e+02 1.047041638e+02 4.529752085e+01 4.529752085e+01 1.110056080e+02 1.110056080e+02 1.42 6.612022986e+01 6.612022986e+01 9.484720584e+01 9.484720584e+01 4.087855212e+01 4.087855212e+01 1.004296279e+02 1.004296279e+02 1.44 5.943080495e+01 5.943080495e+01 8.553513729e+01 8.553513729e+01 3.668091133e+01 3.668091133e+01 9.046724995e+01 9.046724995e+01 1.46 5.313654336e+01 5.313654336e+01 7.680740819e+01 7.680740819e+01 3.272845096e+01 3.272845096e+01 8.116249926e+01 8.116249926e+01 1.48 4.727330936e+01 4.727330936e+01 6.870395133e+01 6.870395133e+01 2.904566281e+01 2.904566281e+01 7.255832500e+01 7.255832500e+01 1.50 4.188074802e+01 4.188074802e+01 6.126503305e+01 6.126503305e+01 2.565881192e+01 2.565881192e+01 6.469321185e+01 6.469321185e+01 1.52 3.698837571e+01 3.698837571e+01 5.451657629e+01 5.451657629e+01 2.258680821e+01 2.258680821e+01 5.759222715e+01 5.759222715e+01 1.54 3.258205456e+01 3.258205456e+01 4.842707546e+01 4.842707546e+01 1.981984327e+01 1.981984327e+01 5.121505316e+01 5.121505316e+01 1.56 2.862672167e+01 2.862672167e+01 4.295037346e+01 4.295037346e+01 1.733961246e+01 1.733961246e+01 4.550683145e+01 4.550683145e+01 1.58 2.508793711e+01 2.508793711e+01 3.804029239e+01 3.804029239e+01 1.512646695e+01 1.512646695e+01 4.041361590e+01 4.041361590e+01 1.60 2.193228134e+01 2.193228134e+01 3.365284605e+01 3.365284605e+01 1.316126919e+01 1.316126919e+01 3.588287179e+01 3.588287179e+01 1.62 1.912696918e+01 1.912696918e+01 2.974426138e+01 2.974426138e+01 1.142499233e+01 1.142499233e+01 3.186351589e+01 3.186351589e+01 1.64 1.663918707e+01 1.663918707e+01 2.627108278e+01 2.627108278e+01 9.898631823e+00 9.898631823e+00 2.830457437e+01 2.830457437e+01 1.66 1.443818405e+01 1.443818405e+01 2.319711636e+01 2.319711636e+01 8.562982225e+00 8.562982225e+00 2.515578384e+01 2.515578384e+01 1.68 1.249683655e+01 1.249683655e+01 2.049029422e+01 2.049029422e+01 7.397374414e+00 7.397374414e+00 2.237113679e+01 2.237113679e+01 1.70 1.078759077e+01 1.078759077e+01 1.811675817e+01 1.811675817e+01 6.379740150e+00 6.379740150e+00 1.990667030e+01 1.990667030e+01 1.72 9.283304683e+00 9.283304683e+00 1.603027826e+01 1.603027826e+01 5.490001540e+00 5.490001540e+00 1.771975102e+01 1.771975102e+01 1.74 7.957157094e+00 7.957157094e+00 1.418403139e+01 1.418403139e+01 4.707205217e+00 4.707205217e+00 1.576823331e+01 1.576823331e+01 1.76 6.782940692e+00 6.782940692e+00 1.252443407e+01 1.252443407e+01 4.010314963e+00 4.010314963e+00 1.400556337e+01 1.400556337e+01 1.78 5.734767320e+00 5.734767320e+00 1.100745014e+01 1.100745014e+01 3.378546411e+00 3.378546411e+00 1.239230823e+01 1.239230823e+01 1.80 4.785655408e+00 4.785655408e+00 9.593296011e+00 9.593296011e+00 2.791352393e+00 2.791352393e+00 1.089055838e+01 1.089055838e+01 1.82 3.910262738e+00 3.910262738e+00 8.250723512e+00 8.250723512e+00 2.232523364e+00 2.232523364e+00 9.470663613e+00 9.470663613e+00 1.84 3.100336628e+00 3.100336628e+00 6.975642808e+00 6.975642808e+00 1.699621599e+00 1.699621599e+00 8.130808207e+00 8.130808207e+00 1.86 2.352320433e+00 2.352320433e+00 5.771395657e+00 5.771395657e+00 1.193986847e+00 1.193986847e+00 6.876906254e+00 6.876906254e+00 1.88 1.663793770e+00 1.663793770e+00 4.642891894e+00 4.642891894e+00 7.166917655e-01 7.166917655e-01 5.712948388e+00 5.712948388e+00 1.90 1.032678451e+00 1.032678451e+00 3.593626688e+00 3.593626688e+00 2.686877855e-01 2.686877855e-01 4.640760162e+00 4.640760162e+00 1.92 4.570663790e-01 4.570663790e-01 2.626142197e+00 2.626142197e+00 -1.489017766e-01 -1.489017766e-01 3.657708730e+00 3.657708730e+00 1.94 -6.515173535e-02 -6.515173535e-02 1.741322530e+00 1.741322530e+00 -5.342379348e-01 -5.342379348e-01 2.758631632e+00 2.758631632e+00 1.96 -5.363165860e-01 -5.363165860e-01 9.392116010e-01 9.392116010e-01 -8.854665433e-01 -8.854665433e-01 1.935939521e+00 1.935939521e+00 1.98 -9.571346872e-01 -9.571346872e-01 2.195202662e-01 2.195202662e-01 -1.201874615e+00 -1.201874615e+00 1.188541019e+00 1.188541019e+00 2.00 -1.328931727e+00 -1.328931727e+00 -4.186067715e-01 -4.186067715e-01 -1.482662149e+00 -1.482662149e+00 5.167830739e-01 5.167830739e-01 2.02 -1.654422049e+00 -1.654422049e+00 -9.773563109e-01 -9.773563109e-01 -1.727779982e+00 -1.727779982e+00 -8.045466308e-02 -8.045466308e-02 2.04 -1.938888047e+00 -1.938888047e+00 -1.463268884e+00 -1.463268884e+00 -1.939876120e+00 -1.939876120e+00 -6.093195035e-01 -6.093195035e-01 2.06 -2.186569679e+00 -2.186569679e+00 -1.882682432e+00 -1.882682432e+00 -2.121226856e+00 -2.121226856e+00 -1.076753427e+00 -1.076753427e+00 2.08 -2.401459296e+00 -2.401459296e+00 -2.241476507e+00 -2.241476507e+00 -2.273923004e+00 -2.273923004e+00 -1.489429793e+00 -1.489429793e+00 2.10 -2.587530244e+00 -2.587530244e+00 -2.545090671e+00 -2.545090671e+00 -2.399864116e+00 -2.399864116e+00 -1.853436575e+00 -1.853436575e+00 2.12 -2.748725452e+00 -2.748725452e+00 -2.800377950e+00 -2.800377950e+00 -2.501950329e+00 -2.501950329e+00 -2.174586124e+00 -2.174586124e+00 2.14 -2.888866570e+00 -2.888866570e+00 -3.015409291e+00 -3.015409291e+00 -2.583888429e+00 -2.583888429e+00 -2.458539389e+00 -2.458539389e+00 2.16 -3.011939345e+00 -3.011939345e+00 -3.198222428e+00 -3.198222428e+00 -2.649422394e+00 -2.649422394e+00 -2.711688959e+00 -2.711688959e+00 2.18 -3.122130601e+00 -3.122130601e+00 -3.356861534e+00 -3.356861534e+00 -2.702290636e+00 -2.702290636e+00 -2.940640597e+00 -2.940640597e+00 2.20 -3.223983916e+00 -3.223983916e+00 -3.499665662e+00 -3.499665662e+00 -2.746201849e+00 -2.746201849e+00 -3.152406541e+00 -3.152406541e+00 2.22 -3.321472454e+00 -3.321472454e+00 -3.633483148e+00 -3.633483148e+00 -2.783999854e+00 -2.783999854e+00 -3.352662927e+00 -3.352662927e+00 2.24 -3.413234125e+00 -3.413234125e+00 -3.758736905e+00 -3.758736905e+00 -2.815461548e+00 -2.815461548e+00 -3.540604797e+00 -3.540604797e+00 2.26 -3.496984312e+00 -3.496984312e+00 -3.874236071e+00 -3.874236071e+00 -2.840944832e+00 -2.840944832e+00 -3.713470693e+00 -3.713470693e+00 2.28 -3.571024076e+00 -3.571024076e+00 -3.978546166e+00 -3.978546166e+00 -2.859820722e+00 -2.859820722e+00 -3.868862973e+00 -3.868862973e+00 2.30 -3.633786654e+00 -3.633786654e+00 -4.070251987e+00 -4.070251987e+00 -2.871519051e+00 -2.871519051e+00 -4.005102299e+00 -4.005102299e+00 2.32 -3.683772540e+00 -3.683772540e+00 -4.147915780e+00 -4.147915780e+00 -2.875676493e+00 -2.875676493e+00 -4.120546920e+00 -4.120546920e+00 2.34 -3.719877866e+00 -3.719877866e+00 -4.209999519e+00 -4.209999519e+00 -2.871917386e+00 -2.871917386e+00 -4.213356436e+00 -4.213356436e+00 2.36 -3.741041645e+00 -3.741041645e+00 -4.255118540e+00 -4.255118540e+00 -2.859879095e+00 -2.859879095e+00 -4.281789474e+00 -4.281789474e+00 2.38 -3.747342773e+00 -3.747342773e+00 -4.283721758e+00 -4.283721758e+00 -2.839932583e+00 -2.839932583e+00 -4.326465101e+00 -4.326465101e+00 2.40 -3.740528411e+00 -3.740528411e+00 -4.298260126e+00 -4.298260126e+00 -2.813179245e+00 -2.813179245e+00 -4.350337620e+00 -4.350337620e+00 2.42 -3.722149361e+00 -3.722149361e+00 -4.300522823e+00 -4.300522823e+00 -2.780746387e+00 -2.780746387e+00 -4.356604591e+00 -4.356604591e+00 2.44 -3.693868037e+00 -3.693868037e+00 -4.292417982e+00 -4.292417982e+00 -2.743808962e+00 -2.743808962e+00 -4.348602317e+00 -4.348602317e+00 2.46 -3.657426257e+00 -3.657426257e+00 -4.275925891e+00 -4.275925891e+00 -2.703552547e+00 -2.703552547e+00 -4.329587213e+00 -4.329587213e+00 2.48 -3.614526629e+00 -3.614526629e+00 -4.253012067e+00 -4.253012067e+00 -2.661159038e+00 -2.661159038e+00 -4.302731711e+00 -4.302731711e+00 2.50 -3.566781600e+00 -3.566781600e+00 -4.225655663e+00 -4.225655663e+00 -2.617807027e+00 -2.617807027e+00 -4.271146333e+00 -4.271146333e+00 2.52 -3.516001274e+00 -3.516001274e+00 -4.195434752e+00 -4.195434752e+00 -2.574380398e+00 -2.574380398e+00 -4.237523137e+00 -4.237523137e+00 2.54 -3.463737522e+00 -3.463737522e+00 -4.162322323e+00 -4.162322323e+00 -2.530917323e+00 -2.530917323e+00 -4.202795228e+00 -4.202795228e+00 2.56 -3.410136213e+00 -3.410136213e+00 -4.125905740e+00 -4.125905740e+00 -2.487351141e+00 -2.487351141e+00 -4.167193527e+00 -4.167193527e+00 2.58 -3.355296133e+00 -3.355296133e+00 -4.085770906e+00 -4.085770906e+00 -2.443607253e+00 -2.443607253e+00 -4.130452716e+00 -4.130452716e+00 2.60 -3.299320248e+00 -3.299320248e+00 -4.041442855e+00 -4.041442855e+00 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