# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Howells-C-A-Mishin-Y--Cr-Ni # implementation = 2018--Howells-C-A--Cr-Ni--LAMMPS--ipr1 # composition = CrNi # 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 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 -7.479477185e+06 -7.479477185e+06 nan nan 0.74 nan nan nan nan -5.999656380e+06 -5.999656380e+06 nan nan 0.76 nan nan nan nan -4.725650390e+06 -4.725650390e+06 nan nan 0.78 nan nan nan nan -3.634992104e+06 -3.634992104e+06 nan nan 0.80 nan nan nan nan -2.727547758e+06 -2.727547758e+06 nan nan 0.82 -3.007844980e+06 -3.007844980e+06 nan nan -1.985628881e+06 -1.985628881e+06 nan nan 0.84 -2.125784890e+06 -2.125784890e+06 nan nan -1.392049664e+06 -1.392049664e+06 nan nan 0.86 -1.438573550e+06 -1.438573550e+06 nan nan -9.299644490e+05 -9.299644490e+05 nan nan 0.88 -9.145451576e+05 -9.145451576e+05 nan nan -5.827289615e+05 -5.827289615e+05 nan nan 0.90 -5.309430593e+05 -5.309430593e+05 nan nan -3.338612180e+05 -3.338612180e+05 nan nan 0.92 -2.730326042e+05 -2.730326042e+05 nan nan -1.669682079e+05 -1.669682079e+05 nan nan 0.94 -1.156764361e+05 -1.156764361e+05 -1.848164295e+05 -1.848164295e+05 -6.574160631e+04 -6.574160631e+04 -1.847563252e+05 -1.847563252e+05 0.96 -3.395013306e+04 -3.395013306e+04 -8.294638965e+04 -8.294638965e+04 -1.393321737e+04 -1.393321737e+04 -8.289468053e+04 -8.289468053e+04 0.98 -3.069251855e+03 -3.069251855e+03 -3.366550959e+04 -3.366550959e+04 4.676792563e+03 4.676792563e+03 -4.699380153e+04 -4.699380153e+04 1.00 1.575217588e+03 1.575217588e+03 -2.070489499e+04 -2.070489499e+04 6.299963124e+03 6.299963124e+03 -3.437213954e+04 -3.437213954e+04 1.02 1.251250881e+03 1.251250881e+03 -1.591471444e+04 -1.591471444e+04 4.973782230e+03 4.973782230e+03 -2.676078820e+04 -2.676078820e+04 1.04 1.011435348e+03 1.011435348e+03 -1.220956464e+04 -1.220956464e+04 3.959847221e+03 3.959847221e+03 -2.081797118e+04 -2.081797118e+04 1.06 8.525166887e+02 8.525166887e+02 -9.335796028e+03 -9.335796028e+03 3.178756640e+03 3.178756640e+03 -1.616556507e+04 -1.616556507e+04 1.08 7.589253710e+02 7.589253710e+02 -7.117048605e+03 -7.117048605e+03 2.571164636e+03 2.571164636e+03 -1.252171256e+04 -1.252171256e+04 1.10 6.994590032e+02 6.994590032e+02 -5.387203425e+03 -5.387203425e+03 2.095079355e+03 2.095079355e+03 -9.659365783e+03 -9.659365783e+03 1.12 6.538116721e+02 6.538116721e+02 -4.037529164e+03 -4.037529164e+03 1.718658158e+03 1.718658158e+03 -7.426728768e+03 -7.426728768e+03 1.14 6.205694271e+02 6.205694271e+02 -3.010300695e+03 -3.010300695e+03 1.417375269e+03 1.417375269e+03 -5.691505742e+03 -5.691505742e+03 1.16 5.919133626e+02 5.919133626e+02 -2.237124049e+03 -2.237124049e+03 1.174073209e+03 1.174073209e+03 -4.338415911e+03 -4.338415911e+03 1.18 5.647941851e+02 5.647941851e+02 -1.641257971e+03 -1.641257971e+03 9.766587878e+02 9.766587878e+02 -3.285902957e+03 -3.285902957e+03 1.20 5.386189928e+02 5.386189928e+02 -1.181983838e+03 -1.181983838e+03 8.152918823e+02 8.152918823e+02 -2.471521525e+03 -2.471521525e+03 1.22 5.092940204e+02 5.092940204e+02 -8.348075372e+02 -8.348075372e+02 6.823864539e+02 6.823864539e+02 -1.843804983e+03 -1.843804983e+03 1.24 4.752580927e+02 4.752580927e+02 -5.783571719e+02 -5.783571719e+02 5.723349579e+02 5.723349579e+02 -1.359334979e+03 -1.359334979e+03 1.26 4.397590423e+02 4.397590423e+02 -3.857479774e+02 -3.857479774e+02 4.809622256e+02 4.809622256e+02 -9.884761392e+02 -9.884761392e+02 1.28 4.040560906e+02 4.040560906e+02 -2.399290003e+02 -2.399290003e+02 4.048615467e+02 4.048615467e+02 -7.046042362e+02 -7.046042362e+02 1.30 3.689055975e+02 3.689055975e+02 -1.294144729e+02 -1.294144729e+02 3.413580118e+02 3.413580118e+02 -4.855732055e+02 -4.855732055e+02 1.32 3.349970764e+02 3.349970764e+02 -4.657846105e+01 -4.657846105e+01 2.883070685e+02 2.883070685e+02 -3.170902832e+02 -3.170902832e+02 1.34 3.028186379e+02 3.028186379e+02 1.336392738e+01 1.336392738e+01 2.439804175e+02 2.439804175e+02 -1.898562199e+02 -1.898562199e+02 1.36 2.726147762e+02 2.726147762e+02 5.584467007e+01 5.584467007e+01 2.069596515e+02 2.069596515e+02 -9.623796895e+01 -9.623796895e+01 1.38 2.444291878e+02 2.444291878e+02 8.554704893e+01 8.554704893e+01 1.759937560e+02 1.759937560e+02 -2.817994101e+01 -2.817994101e+01 1.40 2.182209656e+02 2.182209656e+02 1.056318593e+02 1.056318593e+02 1.499866227e+02 1.499866227e+02 2.057398221e+01 2.057398221e+01 1.42 1.940571388e+02 1.940571388e+02 1.185127879e+02 1.185127879e+02 1.280643982e+02 1.280643982e+02 5.495087470e+01 5.495087470e+01 1.44 1.720096425e+02 1.720096425e+02 1.257920654e+02 1.257920654e+02 1.095171021e+02 1.095171021e+02 7.835759936e+01 7.835759936e+01 1.46 1.519925399e+02 1.519925399e+02 1.283528400e+02 1.283528400e+02 9.377639894e+01 9.377639894e+01 9.332413541e+01 9.332413541e+01 1.48 1.338821944e+02 1.338821944e+02 1.268416281e+02 1.268416281e+02 8.038559316e+01 8.038559316e+01 1.018093721e+02 1.018093721e+02 1.50 1.175471526e+02 1.175471526e+02 1.223893613e+02 1.223893613e+02 6.896550197e+01 6.896550197e+01 1.052715401e+02 1.052715401e+02 1.52 1.028851116e+02 1.028851116e+02 1.161752659e+02 1.161752659e+02 5.919050129e+01 5.919050129e+01 1.048993001e+02 1.048993001e+02 1.54 8.982248713e+01 8.982248713e+01 1.088191049e+02 1.088191049e+02 5.079735974e+01 5.079735974e+01 1.018372967e+02 1.018372967e+02 1.56 7.826219790e+01 7.826219790e+01 1.007797739e+02 1.007797739e+02 4.356971798e+01 4.356971798e+01 9.696811838e+01 9.696811838e+01 1.58 6.810907728e+01 6.810907728e+01 9.242843919e+01 9.242843919e+01 3.733458582e+01 3.733458582e+01 9.090166649e+01 9.090166649e+01 1.60 5.922906044e+01 5.922906044e+01 8.404612377e+01 8.404612377e+01 3.194594801e+01 3.194594801e+01 8.409857064e+01 8.409857064e+01 1.62 5.144329285e+01 5.144329285e+01 7.582738298e+01 7.582738298e+01 2.727859617e+01 2.727859617e+01 7.692462697e+01 7.692462697e+01 1.64 4.460677562e+01 4.460677562e+01 6.790752342e+01 6.790752342e+01 2.322924605e+01 2.322924605e+01 6.968747957e+01 6.968747957e+01 1.66 3.860052588e+01 3.860052588e+01 6.040115009e+01 6.040115009e+01 1.971445560e+01 1.971445560e+01 6.262961307e+01 6.262961307e+01 1.68 3.333115634e+01 3.333115634e+01 5.342543196e+01 5.342543196e+01 1.666643411e+01 1.666643411e+01 5.591848705e+01 5.591848705e+01 1.70 2.870924978e+01 2.870924978e+01 4.707463794e+01 4.707463794e+01 1.402603773e+01 1.402603773e+01 4.966984612e+01 4.966984612e+01 1.72 2.464355385e+01 2.464355385e+01 4.138786303e+01 4.138786303e+01 1.173894717e+01 1.173894717e+01 4.395407356e+01 4.395407356e+01 1.74 2.106393326e+01 2.106393326e+01 3.633704323e+01 3.633704323e+01 9.759570779e+00 9.759570779e+00 3.881049974e+01 3.881049974e+01 1.76 1.791114562e+01 1.791114562e+01 3.184430176e+01 3.184430176e+01 8.046022008e+00 8.046022008e+00 3.422222420e+01 3.422222420e+01 1.78 1.513215954e+01 1.513215954e+01 2.783740193e+01 2.783740193e+01 6.557178641e+00 6.557178641e+00 3.012318314e+01 3.012318314e+01 1.80 1.268201997e+01 1.268201997e+01 2.425507469e+01 2.425507469e+01 5.257543476e+00 5.257543476e+00 2.645639850e+01 2.645639850e+01 1.82 1.052597249e+01 1.052597249e+01 2.105227656e+01 2.105227656e+01 4.126751246e+00 4.126751246e+00 2.317447744e+01 2.317447744e+01 1.84 8.632271417e+00 8.632271417e+00 1.818932069e+01 1.818932069e+01 3.146168770e+00 3.146168770e+00 2.023706545e+01 2.023706545e+01 1.86 6.970177978e+00 6.970177978e+00 1.562883975e+01 1.562883975e+01 2.295096369e+00 2.295096369e+00 1.760542521e+01 1.760542521e+01 1.88 5.512166431e+00 5.512166431e+00 1.333612996e+01 1.333612996e+01 1.555080829e+00 1.555080829e+00 1.523832868e+01 1.523832868e+01 1.90 4.234256545e+00 4.234256545e+00 1.128157527e+01 1.128157527e+01 9.187590187e-01 9.187590187e-01 1.310321492e+01 1.310321492e+01 1.92 3.115744261e+00 3.115744261e+00 9.438197140e+00 9.438197140e+00 3.842467838e-01 3.842467838e-01 1.118148517e+01 1.118148517e+01 1.94 2.138854520e+00 2.138854520e+00 7.779826163e+00 7.779826163e+00 -6.513322351e-02 -6.513322351e-02 9.455980069e+00 9.455980069e+00 1.96 1.288451482e+00 1.288451482e+00 6.284745516e+00 6.284745516e+00 -4.473080660e-01 -4.473080660e-01 7.904911603e+00 7.904911603e+00 1.98 5.515657805e-01 5.515657805e-01 4.941968488e+00 4.941968488e+00 -7.722537282e-01 -7.722537282e-01 6.508457374e+00 6.508457374e+00 2.00 -8.358637052e-02 -8.358637052e-02 3.747692071e+00 3.747692071e+00 -1.049126186e+00 -1.049126186e+00 5.251581067e+00 5.251581067e+00 2.02 -6.290699410e-01 -6.290699410e-01 2.692174468e+00 2.692174468e+00 -1.285973004e+00 -1.285973004e+00 4.120688242e+00 4.120688242e+00 2.04 -1.098457664e+00 -1.098457664e+00 1.759456039e+00 1.759456039e+00 -1.489481932e+00 -1.489481932e+00 3.103850162e+00 3.103850162e+00 2.06 -1.506090632e+00 -1.506090632e+00 9.350174431e-01 9.350174431e-01 -1.665799498e+00 -1.665799498e+00 2.191292332e+00 2.191292332e+00 2.08 -1.862466008e+00 -1.862466008e+00 2.079853486e-01 2.079853486e-01 -1.820442682e+00 -1.820442682e+00 1.374443194e+00 1.374443194e+00 2.10 -2.170558622e+00 -2.170558622e+00 -4.313231872e-01 -4.313231872e-01 -1.957212826e+00 -1.957212826e+00 6.446873159e-01 6.446873159e-01 2.12 -2.434908329e+00 -2.434908329e+00 -9.917229201e-01 -9.917229201e-01 -2.077377451e+00 -2.077377451e+00 -5.861217062e-03 -5.861217062e-03 2.14 -2.660879079e+00 -2.660879079e+00 -1.481444187e+00 -1.481444187e+00 -2.179802053e+00 -2.179802053e+00 -5.846263195e-01 -5.846263195e-01 2.16 -2.854582752e+00 -2.854582752e+00 -1.908159685e+00 -1.908159685e+00 -2.263321508e+00 -2.263321508e+00 -1.098750926e+00 -1.098750926e+00 2.18 -3.021024232e+00 -3.021024232e+00 -2.279024628e+00 -2.279024628e+00 -2.332177732e+00 -2.332177732e+00 -1.554623320e+00 -1.554623320e+00 2.20 -3.159856093e+00 -3.159856093e+00 -2.600162467e+00 -2.600162467e+00 -2.391883144e+00 -2.391883144e+00 -1.956985458e+00 -1.956985458e+00 2.22 -3.266710774e+00 -3.266710774e+00 -2.876213266e+00 -2.876213266e+00 -2.442950377e+00 -2.442950377e+00 -2.309605930e+00 -2.309605930e+00 2.24 -3.342409212e+00 -3.342409212e+00 -3.112972219e+00 -3.112972219e+00 -2.485626994e+00 -2.485626994e+00 -2.617449647e+00 -2.617449647e+00 2.26 -3.397710606e+00 -3.397710606e+00 -3.316719822e+00 -3.316719822e+00 -2.520844878e+00 -2.520844878e+00 -2.886178154e+00 -2.886178154e+00 2.28 -3.437538756e+00 -3.437538756e+00 -3.492212407e+00 -3.492212407e+00 -2.549492833e+00 -2.549492833e+00 -3.120811395e+00 -3.120811395e+00 2.30 -3.464342525e+00 -3.464342525e+00 -3.643538767e+00 -3.643538767e+00 -2.572368406e+00 -2.572368406e+00 -3.324884071e+00 -3.324884071e+00 2.32 -3.480286069e+00 -3.480286069e+00 -3.776174957e+00 -3.776174957e+00 -2.590182768e+00 -2.590182768e+00 -3.501692276e+00 -3.501692276e+00 2.34 -3.487437711e+00 -3.487437711e+00 -3.891103427e+00 -3.891103427e+00 -2.603562678e+00 -2.603562678e+00 -3.656102326e+00 -3.656102326e+00 2.36 -3.487787886e+00 -3.487787886e+00 -3.981917535e+00 -3.981917535e+00 -2.613052396e+00 -2.613052396e+00 -3.789341647e+00 -3.789341647e+00 2.38 -3.483360109e+00 -3.483360109e+00 -4.044893020e+00 -4.044893020e+00 -2.619115472e+00 -2.619115472e+00 -3.896110621e+00 -3.896110621e+00 2.40 -3.476175714e+00 -3.476175714e+00 -4.088963458e+00 -4.088963458e+00 -2.622136277e+00 -2.622136277e+00 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