# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Deluigi-O-R-Pasianot-R-C-Valencia-F-J-et-al--Fe-Ni-Cr-Co-Cu # implementation = 2021--Deluigi-O-R--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1 # composition = FeNi3 # 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 -2.513590622e+02 nan nan 0.92 -2.400225575e+02 nan nan 0.94 -2.300435991e+02 nan nan 0.96 -2.208763640e+02 nan nan 0.98 -2.121756897e+02 nan nan 1.00 -2.038633508e+02 nan nan 1.02 -1.958027432e+02 -2.339904643e+02 -2.498022010e+02 1.04 -1.879620554e+02 -2.245763251e+02 -2.391226702e+02 1.06 -1.804392620e+02 -2.161313743e+02 -2.294642102e+02 1.08 -1.734032821e+02 -2.084687261e+02 -2.207065669e+02 1.10 -1.669808350e+02 -2.013457445e+02 -2.125148442e+02 1.12 -1.611215018e+02 -1.946528162e+02 -2.046397238e+02 1.14 -1.555900199e+02 -1.882469316e+02 -1.969672509e+02 1.16 -1.500759884e+02 -1.819478272e+02 -1.895655212e+02 1.18 -1.444435593e+02 -1.755689078e+02 -1.825711164e+02 1.20 -1.386837306e+02 -1.689812495e+02 -1.760833290e+02 1.22 -1.328671855e+02 -1.623536732e+02 -1.701501173e+02 1.24 -1.271166664e+02 -1.561250313e+02 -1.646809368e+02 1.26 -1.214803981e+02 -1.505536988e+02 -1.596096605e+02 1.28 -1.158422383e+02 -1.455830010e+02 -1.548209474e+02 1.30 -1.100751725e+02 -1.409805260e+02 -1.501990015e+02 1.32 -1.041962232e+02 -1.366127036e+02 -1.456759765e+02 1.34 -9.825920012e+01 -1.323896676e+02 -1.411929647e+02 1.36 -9.226725983e+01 -1.281337054e+02 -1.366729009e+02 1.38 -8.624966607e+01 -1.236474124e+02 -1.320684674e+02 1.40 -8.028855607e+01 -1.188436365e+02 -1.273977251e+02 1.42 -7.440315169e+01 -1.137486596e+02 -1.226939306e+02 1.44 -6.854760724e+01 -1.084232278e+02 -1.179053827e+02 1.46 -6.268554605e+01 -1.028852876e+02 -1.128803287e+02 1.48 -5.684680490e+01 -9.710817914e+01 -1.075784668e+02 1.50 -5.109826822e+01 -9.108086137e+01 -1.021150156e+02 1.52 -4.547314401e+01 -8.482171390e+01 -9.664483762e+01 1.54 -3.995583749e+01 -7.838151931e+01 -9.123974520e+01 1.56 -3.452594201e+01 -7.187243579e+01 -8.587573153e+01 1.58 -2.921806639e+01 -6.547186413e+01 -8.050920381e+01 1.60 -2.412797167e+01 -5.934658138e+01 -7.512465284e+01 1.62 -1.936627844e+01 -5.356095196e+01 -6.971150130e+01 1.64 -1.502120410e+01 -4.809594405e+01 -6.426705194e+01 1.66 -1.113204753e+01 -4.292471919e+01 -5.880742574e+01 1.68 -7.873527964e+00 -3.803103905e+01 -5.336051990e+01 1.70 -5.523220183e+00 -3.338593149e+01 -4.796397528e+01 1.72 -3.910830281e+00 -2.895663536e+01 -4.266289062e+01 1.74 -2.849375875e+00 -2.471314439e+01 -3.750774453e+01 1.76 -2.208146270e+00 -2.064986817e+01 -3.254937663e+01 1.78 -1.880928230e+00 -1.678037712e+01 -2.782445273e+01 1.80 -1.777309903e+00 -1.318453119e+01 -2.336552188e+01 1.82 -1.823714833e+00 -9.997196431e+00 -1.922424016e+01 1.84 -1.964276249e+00 -7.293631380e+00 -1.560585604e+01 1.86 -2.157954088e+00 -5.310987792e+00 -1.249774839e+01 1.88 -2.376449048e+00 -3.922483963e+00 -9.775953799e+00 1.90 -2.602537656e+00 -2.983409062e+00 -7.338086389e+00 1.92 -2.826741409e+00 -2.385240184e+00 -5.350039749e+00 1.94 -3.040301467e+00 -2.044087758e+00 -3.875549750e+00 1.96 -3.233788434e+00 -1.890691768e+00 -2.816675728e+00 1.98 -3.399797270e+00 -1.866937711e+00 -2.096003444e+00 2.00 -3.536690830e+00 -1.930859009e+00 -1.654154344e+00 2.02 -3.650923550e+00 -2.053210111e+00 -1.441332165e+00 2.04 -3.750831574e+00 -2.211773800e+00 -1.407682065e+00 2.06 -3.840629469e+00 -2.390317135e+00 -1.505681037e+00 2.08 -3.921919900e+00 -2.576675001e+00 -1.691779854e+00 2.10 -3.994887152e+00 -2.763472799e+00 -1.928756216e+00 2.12 -4.059407740e+00 -2.949836029e+00 -2.188768357e+00 2.14 -4.116352575e+00 -3.132779572e+00 -2.452318533e+00 2.16 -4.165988799e+00 -3.307935164e+00 -2.705698194e+00 2.18 -4.208009181e+00 -3.473469202e+00 -2.939425522e+00 2.20 -4.241768727e+00 -3.626111078e+00 -3.146619706e+00 2.22 -4.266450290e+00 -3.762479397e+00 -3.327019581e+00 2.24 -4.281320607e+00 -3.882367318e+00 -3.486747551e+00 2.26 -4.285004480e+00 -3.986316099e+00 -3.631435175e+00 2.28 -4.277647923e+00 -4.074646183e+00 -3.765312075e+00 2.30 -4.260048166e+00 -4.147986666e+00 -3.888627429e+00 2.32 -4.232833453e+00 -4.207420655e+00 -3.999782533e+00 2.34 -4.196476556e+00 -4.253915423e+00 -4.097925709e+00 2.36 -4.151380410e+00 -4.288434165e+00 -4.182748284e+00 2.38 -4.098189244e+00 -4.312082815e+00 -4.254263471e+00 2.40 -4.038010005e+00 -4.325899601e+00 -4.312613106e+00 2.42 -3.972230660e+00 -4.330902787e+00 -4.358023071e+00 2.44 -3.902380785e+00 -4.328272221e+00 -4.391120642e+00 2.46 -3.829880994e+00 -4.319066082e+00 -4.413038255e+00 2.48 -3.755923439e+00 -4.304049626e+00 -4.425068133e+00 2.50 -3.681598129e+00 -4.283888178e+00 -4.429060318e+00 2.52 -3.607636830e+00 -4.259117196e+00 -4.426049283e+00 2.54 -3.534436818e+00 -4.229807137e+00 -4.415992700e+00 2.56 -3.462454306e+00 -4.195955563e+00 -4.398664318e+00 2.58 -3.392104471e+00 -4.157602141e+00 -4.373887671e+00 2.60 -3.323924239e+00 -4.114962512e+00 -4.342163162e+00 2.62 -3.258554365e+00 -4.068325196e+00 -4.304168551e+00 2.64 -3.196548691e+00 -4.018009712e+00 -4.260471002e+00 2.66 -3.138392999e+00 -3.964373725e+00 -4.211793757e+00 2.68 -3.084121858e+00 -3.907642540e+00 -4.159056373e+00 2.70 -3.033237649e+00 -3.848015137e+00 -4.103285360e+00 2.72 -2.984237430e+00 -3.785757292e+00 -4.045465590e+00 2.74 -2.930880883e+00 -3.721170650e+00 -3.986376761e+00 2.76 -2.866472878e+00 -3.654584758e+00 -3.926471215e+00 2.78 -2.785943711e+00 -3.586505132e+00 -3.865902945e+00 2.80 -2.685722850e+00 -3.517662222e+00 -3.804821581e+00 2.82 -2.563368143e+00 -3.448863177e+00 -3.743371048e+00 2.84 -2.417435369e+00 -3.380868795e+00 -3.681690605e+00 2.86 -2.247260293e+00 -3.314300534e+00 -3.619999869e+00 2.88 -2.052526865e+00 -3.249544477e+00 -3.558600629e+00 2.90 -1.833823900e+00 -3.186764519e+00 -3.497839676e+00 2.92 -1.596411082e+00 -3.125851834e+00 -3.438053503e+00 2.94 -1.348943507e+00 -3.066251197e+00 -3.379475575e+00 2.96 -1.098725200e+00 -3.007263979e+00 -3.322303303e+00 2.98 -8.520451699e-01 -2.946514953e+00 -3.266756185e+00 3.00 -6.144529625e-01 -2.880630635e+00 -3.212876041e+00 3.02 -3.908141148e-01 -2.806489995e+00 -3.158257707e+00 3.04 -1.854607234e-01 -2.721233459e+00 -3.099108470e+00 3.06 -1.938038202e-03 -2.622100079e+00 -3.031227448e+00 3.08 1.573472547e-01 -2.506278036e+00 -2.950842431e+00 3.10 2.914441856e-01 -2.370982251e+00 -2.854919470e+00 3.12 4.010588580e-01 -2.213778156e+00 -2.741511782e+00 3.14 4.886043132e-01 -2.033055791e+00 -2.609788776e+00 3.16 5.576334982e-01 -1.827766427e+00 -2.459926770e+00 3.18 6.120274365e-01 -1.598213336e+00 -2.292903954e+00 3.20 6.553512419e-01 -1.351203825e+00 -2.109912516e+00 3.22 6.904244121e-01 -1.095879179e+00 -1.912584133e+00 3.24 7.191883021e-01 -8.412639928e-01 -1.705809544e+00 3.26 7.428688236e-01 -5.959007020e-01 -1.495318190e+00 3.28 7.622106922e-01 -3.672924410e-01 -1.285539821e+00 3.30 7.777068550e-01 -1.611930381e-01 -1.079898872e+00 3.32 7.897655263e-01 1.901721428e-02 -8.810505028e-01 3.34 7.987954014e-01 1.725723460e-01 -6.910335861e-01 3.36 8.052197533e-01 3.009612975e-01 -5.113648307e-01 3.38 8.093659361e-01 4.072036327e-01 -3.429908851e-01 3.40 8.114031855e-01 4.949548243e-01 -1.863346784e-01 3.42 8.114092486e-01 5.676512376e-01 -4.150449355e-02 3.44 8.093534161e-01 6.281249006e-01 9.162149992e-02 3.46 8.051499441e-01 6.784893382e-01 2.133329575e-01 3.48 7.989078394e-01 7.202284936e-01 3.240339125e-01 3.50 7.907797073e-01 7.543833673e-01 4.241986718e-01 3.52 7.809115484e-01 7.817449952e-01 5.143349410e-01 3.54 7.694433525e-01 8.030064044e-01 5.949529152e-01 3.56 7.565086713e-01 8.188540702e-01 6.665400197e-01 3.58 7.422344287e-01 8.299848281e-01 7.295407465e-01 3.60 7.267416785e-01 8.370564611e-01 7.843411868e-01 3.62 7.101448288e-01 8.406645279e-01 8.312590102e-01 3.64 6.925532419e-01 8.413364447e-01 8.705407799e-01 3.66 6.740701112e-01 8.395112650e-01 9.023680393e-01 3.68 6.547938572e-01 8.355585006e-01 9.268715047e-01 3.70 6.348179891e-01 8.297889149e-01 9.441658324e-01 3.72 6.142311255e-01 8.224572256e-01 9.544211896e-01 3.74 5.931180580e-01 8.137651375e-01 9.579275822e-01 3.76 5.715575125e-01 8.038647488e-01 9.551538098e-01 3.78 5.496157246e-01 7.928614675e-01 9.467931448e-01 3.80 5.273534423e-01 7.808175513e-01 9.337715649e-01 3.82 5.048276120e-01 7.677547820e-01 9.171980502e-01 3.84 4.820932630e-01 7.536572320e-01 8.982507027e-01 3.86 4.592019048e-01 7.384879532e-01 8.780321522e-01 3.88 4.362005442e-01 7.223082984e-01 8.575420386e-01 3.90 4.131438679e-01 7.052358404e-01 8.375303494e-01 3.92 3.901162311e-01 6.873857545e-01 8.183791950e-01 3.94 3.672069213e-01 6.688663731e-01 8.001092655e-01 3.96 3.445037023e-01 6.497768185e-01 7.824951272e-01 3.98 3.220920779e-01 6.302116102e-01 7.651891646e-01 4.00 3.000569268e-01 6.102616744e-01 7.478265006e-01 4.02 2.784811170e-01 5.900143490e-01 7.301012178e-01 4.04 2.574462068e-01 5.695532323e-01 7.118091907e-01 4.06 2.370299015e-01 5.489585178e-01 6.928617846e-01 4.08 2.172955344e-01 5.283073759e-01 6.732797879e-01 4.10 1.982992632e-01 5.076733525e-01 6.531704740e-01 4.12 1.800943555e-01 4.871274374e-01 6.326900553e-01 4.14 1.627308347e-01 4.667413639e-01 6.119615682e-01 4.16 1.462557743e-01 4.465910557e-01 5.910852120e-01 4.18 1.307120688e-01 4.267499326e-01 5.701584720e-01 4.20 1.161354749e-01 4.072849610e-01 5.492709896e-01 4.22 1.025491008e-01 3.882368116e-01 5.284743585e-01 4.24 8.996545617e-02 3.696358709e-01 5.078067695e-01 4.26 7.838747943e-02 3.515107692e-01 4.873046882e-01 4.28 6.779869528e-02 3.338868166e-01 4.670019351e-01 4.30 5.816257239e-02 3.167883545e-01 4.469317370e-01 4.32 4.943017929e-02 3.002365122e-01 4.271247601e-01 4.34 4.154111236e-02 2.842504030e-01 4.076103293e-01 4.36 3.442492767e-02 2.688465803e-01 3.884162906e-01 4.38 2.800600770e-02 2.540386349e-01 3.695686195e-01 4.40 2.220914279e-02 2.398374784e-01 3.510926582e-01 4.42 1.696579020e-02 2.262497835e-01 3.330113894e-01 4.44 1.222307166e-02 2.132784508e-01 3.153471473e-01 4.46 7.948206618e-03 2.009214598e-01 2.981208963e-01 4.48 4.132512175e-03 1.891703628e-01 2.813519748e-01 4.50 7.880951258e-04 1.780110924e-01 2.650590029e-01 4.52 -2.053558377e-03 1.674223539e-01 2.492596002e-01 4.54 -4.383093345e-03 1.573794402e-01 2.339670951e-01 4.56 -6.201736970e-03 1.478478424e-01 2.191854122e-01 4.58 -7.512885501e-03 1.387834935e-01 2.049140763e-01 4.60 -8.328855218e-03 1.301360728e-01 1.911514347e-01 4.62 -8.673822777e-03 1.218509369e-01 1.778948079e-01 4.64 -8.587811490e-03 1.138726630e-01 1.651400078e-01 4.66 -8.126574415e-03 1.061479993e-01 1.528816736e-01 4.68 -7.352171897e-03 9.863151148e-02 1.411139456e-01 4.70 -6.327377052e-03 9.128815858e-02 1.298290054e-01 4.72 -5.125740952e-03 8.409861456e-02 1.190194128e-01 4.74 -3.828249162e-03 7.705850003e-02 1.086756796e-01 4.76 -2.514609965e-03 7.018108720e-02 9.878872344e-02 4.78 -1.239360054e-03 6.349802169e-02 8.935522206e-02 4.80 -4.754056168e-05 5.705065833e-02 8.037924969e-02 4.82 1.021404716e-03 5.087063744e-02 7.186361440e-02 4.84 1.935385204e-03 4.498960126e-02 6.381123022e-02 4.86 2.672676143e-03 3.943740981e-02 5.622419182e-02 4.88 3.222618615e-03 3.423969217e-02 4.910440093e-02 4.90 3.586532220e-03 2.941520917e-02 4.245331194e-02 4.92 3.776687469e-03 2.497515540e-02 3.627182982e-02 4.94 3.814465723e-03 2.092282526e-02 3.056036180e-02 4.96 3.725415129e-03 1.725327627e-02 2.531921195e-02 4.98 3.541547644e-03 1.395549473e-02 2.054770323e-02 5.00 3.293962523e-03 1.101602044e-02 1.624453826e-02 5.02 3.011019387e-03 8.416977806e-03 1.240658659e-02 5.04 2.718430326e-03 6.138462473e-03 9.028763358e-03 5.06 2.437072154e-03 4.170231408e-03 6.108378593e-03 5.08 2.183039702e-03 2.507200946e-03 3.639783146e-03 5.10 1.966797638e-03 1.143312745e-03 1.615224209e-03 5.12 1.794034124e-03 6.998795400e-05 2.281268352e-05 5.14 1.665015243e-03 -7.237135184e-04 -1.153138185e-03 5.16 1.577373807e-03 -1.251521576e-03 -1.932678603e-03 5.18 1.524288783e-03 -1.530785134e-03 -2.341406343e-03 5.20 1.497688217e-03 -1.582953664e-03 -2.411150472e-03 5.22 1.492007597e-03 -1.433075385e-03 -2.179205990e-03 5.24 1.505951399e-03 -1.103999832e-03 -1.679670165e-03 5.26 1.537244904e-03 -6.211775925e-04 -9.505725635e-04 5.28 1.582367736e-03 -1.561776757e-05 -3.827998725e-05 5.30 1.636573903e-03 6.766726049e-04 1.003341452e-03 5.32 1.694003884e-03 1.416394886e-03 2.115477190e-03 5.34 1.747982617e-03 2.161318500e-03 3.234905848e-03 5.36 1.791411854e-03 2.869144738e-03 4.298285880e-03 5.38 1.817329285e-03 3.499662845e-03 5.245387871e-03 5.40 1.819548373e-03 4.017806503e-03 6.023677681e-03 5.42 1.793355734e-03 4.396009400e-03 6.591852646e-03 5.44 1.736129703e-03 4.617002106e-03 6.924039526e-03 5.46 1.647830428e-03 4.675508530e-03 7.012345152e-03 5.48 1.531278386e-03 4.578516197e-03 6.867267424e-03 5.50 1.392146499e-03 4.345208030e-03 6.517597787e-03 5.52 1.238675678e-03 4.005171593e-03 6.007811807e-03 5.54 1.078992711e-03 3.590642210e-03 5.386092759e-03 5.56 9.177033058e-04 3.127237882e-03 4.690963450e-03 5.58 7.595378359e-04 2.639486587e-03 3.959293671e-03 5.60 6.093418269e-04 2.152144452e-03 3.228246925e-03 5.62 4.715349413e-04 1.687911775e-03 2.531878764e-03 5.64 3.497004795e-04 1.265682012e-03 1.898525621e-03 5.66 2.463114959e-04 8.995772423e-04 1.349365720e-03 5.68 1.626096861e-04 5.981635363e-04 8.972447524e-04 5.70 9.858112642e-05 3.648419503e-04 5.472625874e-04 5.72 5.305660917e-05 1.972105309e-04 2.958156690e-04 5.74 2.381912568e-05 8.880465881e-05 1.332069583e-04 5.76 7.795274754e-06 2.921646105e-05 4.382468805e-05 5.78 1.256240942e-06 4.747027203e-06 7.120540707e-06 5.80 5.057400581e-09 1.248653473e-08 1.872980209e-08 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00