# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Co-Ti-Mn # implementation = 2025--Sharifi-H--Co-Ti-Mn--LAMMPS--ipr1 # composition = Mn3Ti # 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 2025-07-01 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 1.750959608e+03 nan nan 0.92 1.589800084e+03 nan nan 0.94 1.441201105e+03 nan nan 0.96 1.304573967e+03 nan nan 0.98 1.179309741e+03 1.721664754e+03 nan 1.00 1.064777123e+03 1.574112019e+03 nan 1.02 9.603268423e+02 1.437502479e+03 1.614392792e+03 1.04 8.652994063e+02 1.311286710e+03 1.480797526e+03 1.06 7.790340410e+02 1.194917007e+03 1.356559029e+03 1.08 7.008775287e+02 1.087843483e+03 1.241297082e+03 1.10 6.301921713e+02 9.895149734e+02 1.134612465e+03 1.12 5.663624894e+02 8.993822085e+02 1.036087808e+03 1.14 5.088005123e+02 8.169020164e+02 9.452911941e+02 1.16 4.569496711e+02 7.415417783e+02 8.617812097e+02 1.18 4.102873993e+02 6.727836211e+02 7.851124238e+02 1.20 3.683265951e+02 6.101280763e+02 7.148407825e+02 1.22 3.306161210e+02 5.530970683e+02 6.505285615e+02 1.24 2.967406371e+02 5.012361819e+02 5.917486656e+02 1.26 2.669423714e+02 4.541162388e+02 5.380881984e+02 1.28 2.424014297e+02 4.113342360e+02 4.891512817e+02 1.30 2.211179608e+02 3.725137225e+02 4.445611571e+02 1.32 2.017795127e+02 3.373041474e+02 4.039616351e+02 1.34 1.837423979e+02 3.057734837e+02 3.670179650e+02 1.36 1.667402737e+02 2.779409729e+02 3.334172109e+02 1.38 1.507024562e+02 2.529277301e+02 3.028682152e+02 1.40 1.356450419e+02 2.301651919e+02 2.751012282e+02 1.42 1.216092134e+02 2.093003717e+02 2.498672760e+02 1.44 1.086293044e+02 1.901103584e+02 2.269373298e+02 1.46 9.671894710e+01 1.724472857e+02 2.061013328e+02 1.48 8.586763075e+01 1.562039939e+02 1.871671315e+02 1.50 7.604276375e+01 1.412934819e+02 1.699593501e+02 1.52 6.719440492e+01 1.276378448e+02 1.543190069e+02 1.54 5.936028553e+01 1.154284997e+02 1.405014786e+02 1.56 5.278820828e+01 1.054369380e+02 1.296451123e+02 1.58 4.715043137e+01 9.690807784e+01 1.206115646e+02 1.60 4.218036709e+01 8.924988243e+01 1.125179296e+02 1.62 3.770896488e+01 8.212493787e+01 1.048717139e+02 1.64 3.363144674e+01 7.535847341e+01 9.743047605e+01 1.66 2.988424573e+01 6.887519651e+01 9.010490795e+01 1.68 2.642929023e+01 6.265685073e+01 8.289334922e+01 1.70 2.324350355e+01 5.671443600e+01 7.583868113e+01 1.72 2.031198286e+01 5.107069624e+01 6.900100268e+01 1.74 1.762372572e+01 4.574963952e+01 6.244120059e+01 1.76 1.516909214e+01 4.077082027e+01 5.621188600e+01 1.78 1.293838620e+01 3.614671797e+01 5.035317226e+01 1.80 1.092106783e+01 3.188204027e+01 4.489150135e+01 1.82 9.105482793e+00 2.797417015e+01 3.984029166e+01 1.84 7.478995883e+00 2.441419496e+01 3.520155941e+01 1.86 6.028277712e+00 2.118818246e+01 3.096796669e+01 1.88 4.739655566e+00 1.827849945e+01 2.712494952e+01 1.90 3.599424976e+00 1.566501498e+01 2.365271482e+01 1.92 2.594121462e+00 1.332611981e+01 2.052800116e+01 1.94 1.710755123e+00 1.123960214e+01 1.772555491e+01 1.96 9.369888671e-01 9.383353158e+00 1.521931585e+01 1.98 2.612631225e-01 7.735895726e+00 1.298332242e+01 2.00 -3.271273720e-01 6.276746289e+00 1.099235386e+01 2.02 -8.379968078e-01 4.986669772e+00 9.222400065e+00 2.04 -1.280279971e+00 3.847839638e+00 7.650979162e+00 2.06 -1.662071049e+00 2.843913534e+00 6.257319299e+00 2.08 -1.990614644e+00 1.960046167e+00 5.022438327e+00 2.10 -2.272351182e+00 1.182862872e+00 3.929157113e+00 2.12 -2.512977813e+00 5.003845022e-01 2.962033940e+00 2.14 -2.717512355e+00 -9.804593446e-02 2.107265246e+00 2.16 -2.890357514e+00 -6.218596910e-01 1.352572435e+00 2.18 -3.035365581e+00 -1.079419093e+00 6.870679745e-01 2.20 -3.155901364e+00 -1.478151059e+00 1.010641445e-01 2.22 -3.254847925e+00 -1.824669698e+00 -4.140923027e-01 2.24 -3.334715527e+00 -2.124864992e+00 -8.661310495e-01 2.26 -3.397714804e+00 -2.383980562e+00 -1.261955410e+00 2.28 -3.445790681e+00 -2.606683094e+00 -1.607729348e+00 2.30 -3.480652133e+00 -2.797124359e+00 -1.908955444e+00 2.32 -3.503798349e+00 -2.958996627e+00 -2.170544762e+00 2.34 -3.516541673e+00 -3.095582147e+00 -2.396879395e+00 2.36 -3.520027709e+00 -3.209797340e+00 -2.591868509e+00 2.38 -3.515252924e+00 -3.304232271e+00 -2.758998523e+00 2.40 -3.503080036e+00 -3.381185873e+00 -2.901378042e+00 2.42 -3.484251510e+00 -3.442697403e+00 -3.021778091e+00 2.44 -3.459401435e+00 -3.490574494e+00 -3.122668149e+00 2.46 -3.429066087e+00 -3.526409762e+00 -3.206235770e+00 2.48 -3.393693685e+00 -3.551577128e+00 -3.274376486e+00 2.50 -3.353657461e+00 -3.567295814e+00 -3.328785836e+00 2.52 -3.309263407e+00 -3.574656078e+00 -3.370994576e+00 2.54 -3.260754115e+00 -3.574619750e+00 -3.402366576e+00 2.56 -3.208318848e+00 -3.568033465e+00 -3.424116247e+00 2.58 -3.152105273e+00 -3.555641043e+00 -3.437325075e+00 2.60 -3.092233154e+00 -3.538094387e+00 -3.442956348e+00 2.62 -3.028810455e+00 -3.515963089e+00 -3.441868274e+00 2.64 -2.961952050e+00 -3.489742838e+00 -3.434825647e+00 2.66 -2.891800806e+00 -3.459862802e+00 -3.422510244e+00 2.68 -2.818550134e+00 -3.426692082e+00 -3.405530066e+00 2.70 -2.742466283e+00 -3.390545379e+00 -3.384427569e+00 2.72 -2.663907798e+00 -3.351688012e+00 -3.359686980e+00 2.74 -2.583338781e+00 -3.310340422e+00 -3.331740805e+00 2.76 -2.501332422e+00 -3.266682348e+00 -3.300975610e+00 2.78 -2.418561695e+00 -3.220856848e+00 -3.267737156e+00 2.80 -2.335775636e+00 -3.172974412e+00 -3.232334957e+00 2.82 -2.253761932e+00 -3.123117394e+00 -3.195046311e+00 2.84 -2.173298953e+00 -3.071345078e+00 -3.156119884e+00 2.86 -2.095082617e+00 -3.017699629e+00 -3.115778878e+00 2.88 -2.019664787e+00 -2.962213229e+00 -3.074223829e+00 2.90 -1.947663595e+00 -2.904916556e+00 -3.031635105e+00 2.92 -1.879316015e+00 -2.845848655e+00 -2.988175105e+00 2.94 -1.814716959e+00 -2.785067996e+00 -2.943990215e+00 2.96 -1.753823336e+00 -2.722664173e+00 -2.899212551e+00 2.98 -1.696458035e+00 -2.658769338e+00 -2.853961497e+00 3.00 -1.642345058e+00 -2.593568030e+00 -2.808345081e+00 3.02 -1.591147405e+00 -2.527303752e+00 -2.762461189e+00 3.04 -1.542502812e+00 -2.460280107e+00 -2.716398643e+00 3.06 -1.496053813e+00 -2.392857327e+00 -2.670238157e+00 3.08 -1.451470195e+00 -2.325443840e+00 -2.624053183e+00 3.10 -1.408463386e+00 -2.258469898e+00 -2.577910655e+00 3.12 -1.366793451e+00 -2.192371140e+00 -2.531871652e+00 3.14 -1.326270093e+00 -2.127561223e+00 -2.485991979e+00 3.16 -1.286749364e+00 -2.064407004e+00 -2.440322684e+00 3.18 -1.248127780e+00 -2.003207855e+00 -2.394910516e+00 3.20 -1.210335310e+00 -1.944181632e+00 -2.349798325e+00 3.22 -1.173328321e+00 -1.887458754e+00 -2.305025423e+00 3.24 -1.137083202e+00 -1.833084427e+00 -2.260627899e+00 3.26 -1.101591001e+00 -1.781027863e+00 -2.216638901e+00 3.28 -1.066853153e+00 -1.731196470e+00 -2.173088884e+00 3.30 -1.032878211e+00 -1.683452652e+00 -2.130005837e+00 3.32 -9.996793452e-01 -1.637630954e+00 -2.087415477e+00 3.34 -9.672724314e-01 -1.593553727e+00 -2.045341426e+00 3.36 -9.356744928e-01 -1.551044077e+00 -2.003805376e+00 3.38 -9.049023686e-01 -1.509935514e+00 -1.962827231e+00 3.40 -8.749715021e-01 -1.470078236e+00 -1.922425237e+00 3.42 -8.458948086e-01 -1.431342377e+00 -1.882616109e+00 3.44 -8.176816261e-01 -1.393618820e+00 -1.843415136e+00 3.46 -7.903367865e-01 -1.356818240e+00 -1.804836289e+00 3.48 -7.638598671e-01 -1.320869046e+00 -1.766876476e+00 3.50 -7.382446896e-01 -1.285714788e+00 -1.729150700e+00 3.52 -7.134791246e-01 -1.251311456e+00 -1.690689333e+00 3.54 -6.895452391e-01 -1.217624981e+00 -1.653222298e+00 3.56 -6.664197903e-01 -1.184629080e+00 -1.617921013e+00 3.58 -6.440750332e-01 -1.152303508e+00 -1.583302731e+00 3.60 -6.224797736e-01 -1.120632697e+00 -1.549374558e+00 3.62 -6.016005726e-01 -1.089604736e+00 -1.516142836e+00 3.64 -5.814029938e-01 -1.059210601e+00 -1.483613119e+00 3.66 -5.618527874e-01 -1.029443579e+00 -1.451790117e+00 3.68 -5.429169176e-01 -1.000298826e+00 -1.420677584e+00 3.70 -5.245643655e-01 -9.717730011e-01 -1.390278147e+00 3.72 -5.067666722e-01 -9.438639631e-01 -1.360593076e+00 3.74 -4.894982163e-01 -9.165704895e-01 -1.331621980e+00 3.76 -4.727362520e-01 -8.898920057e-01 -1.303362441e+00 3.78 -4.564607532e-01 -8.638283097e-01 -1.275809594e+00 3.80 -4.406541246e-01 -8.383792820e-01 -1.248955676e+00 3.82 -4.253008417e-01 -8.135445779e-01 -1.222789569e+00 3.84 -4.103870758e-01 -7.893233077e-01 -1.197296389e+00 3.86 -3.959003461e-01 -7.657137166e-01 -1.172457165e+00 3.88 -3.818292253e-01 -7.427128852e-01 -1.148248653e+00 3.90 -3.681631095e-01 -7.203164729e-01 -1.124643358e+00 3.92 -3.548920469e-01 -6.985185279e-01 -1.101609778e+00 3.94 -3.420066178e-01 -6.773113834e-01 -1.079112919e+00 3.96 -3.294978476e-01 -6.566856522e-01 -1.057115071e+00 3.98 -3.173571431e-01 -6.366303217e-01 -1.035576827e+00 4.00 -3.055762391e-01 -6.171329422e-01 -1.014458304e+00 4.02 -2.940336838e-01 -5.981798916e-01 -9.937204807e-01 4.04 -2.812407656e-01 -5.797566926e-01 -9.733265776e-01 4.06 -2.643843091e-01 -5.618483544e-01 -9.532433664e-01 4.08 -2.463655355e-01 -5.444397113e-01 -9.334423187e-01 4.10 -2.369417105e-01 -5.275157314e-01 -9.139004948e-01 4.12 -2.279972958e-01 -5.110617758e-01 -8.946011008e-01 4.14 -2.193149438e-01 -4.950637943e-01 -8.755336686e-01 4.16 -2.108897670e-01 -4.795084513e-01 -8.566938461e-01 4.18 -2.027167855e-01 -4.643831836e-01 -8.380828219e-01 4.20 -1.947909273e-01 -4.496761977e-01 -8.197064463e-01 4.22 -1.871070345e-01 -4.353764196e-01 -8.015741372e-01 4.24 -1.796598761e-01 -4.214734120e-01 -7.836976751e-01 4.26 -1.724441635e-01 -4.077029327e-01 -7.660899996e-01 4.28 -1.654545696e-01 -3.889629315e-01 -7.487641045e-01 4.30 -1.586857490e-01 -3.510687725e-01 -7.317321092e-01 4.32 -1.521323577e-01 -2.857660131e-01 -7.150045565e-01 4.34 -1.457890718e-01 -2.568357723e-01 -6.985899540e-01 4.36 -1.396506050e-01 -2.482899458e-01 -6.824945492e-01 4.38 -1.337117229e-01 -2.399865298e-01 -6.667223089e-01 4.40 -1.276535654e-01 -2.319195808e-01 -6.512750551e-01 4.42 -1.160264982e-01 -2.240832531e-01 -6.361527093e-01 4.44 -8.542721978e-02 -2.164718009e-01 -6.213535954e-01 4.46 -9.947318421e-02 -2.090795824e-01 -6.068747598e-01 4.48 -1.617876904e-02 -2.019010644e-01 -5.927122771e-01 4.50 -1.543403559e-02 -1.949308249e-01 -5.788615203e-01 4.52 -1.472226614e-02 -1.881635547e-01 -5.653173850e-01 4.54 -1.404207369e-02 -1.815940587e-01 -5.520744663e-01 4.56 -1.339212527e-02 -1.752172548e-01 -5.391271888e-01 4.58 -1.277114034e-02 -1.690281732e-01 -5.264699003e-01 4.60 -1.217788909e-02 -1.630219550e-01 -5.140969340e-01 4.62 -1.161119064e-02 -1.571938504e-01 -5.020026486e-01 4.64 -1.106991134e-02 -1.515392172e-01 -4.901814536e-01 4.66 -1.055296302e-02 -1.460535186e-01 -4.786278231e-01 4.68 -1.005930132e-02 -1.407323215e-01 -4.673363048e-01 4.70 -9.587924114e-03 -1.355712946e-01 -4.563015241e-01 4.72 -9.137869872e-03 -1.305662067e-01 -4.455181865e-01 4.74 -8.708216192e-03 -1.257129245e-01 -4.349810791e-01 4.76 -8.298078313e-03 -1.210074110e-01 -4.246850713e-01 4.78 -7.906607698e-03 -1.164457236e-01 -4.146251148e-01 4.80 -7.532990663e-03 -1.120240124e-01 -4.047962440e-01 4.82 -7.176447051e-03 -1.077385181e-01 -3.951935759e-01 4.84 -6.836228949e-03 -1.035855705e-01 -3.858123101e-01 4.86 -6.511619459e-03 -9.956158684e-02 -3.766477281e-01 4.88 -6.201931497e-03 -9.566306962e-02 -3.676951936e-01 4.90 -5.906506644e-03 -9.188660526e-02 -3.589501515e-01 4.92 -5.606984713e-03 -8.794749602e-02 -3.495533290e-01 4.94 -5.088909764e-03 -8.041678922e-02 -3.287797535e-01 4.96 -3.878104648e-03 -6.160214212e-02 -2.696885765e-01 4.98 -1.716251636e-03 -2.723542795e-02 -1.421567356e-01 5.00 -1.528367879e-25 -2.148765922e-23 -4.566718259e-23 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 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