# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Arora-G-Bonny-G-Castin-N-Aidhy-D-S--Fe-Ni-Cr-Pd # implementation = 2021--Arora-G--Fe-Ni-Cr-Pd--LAMMPS--ipr1 # composition = CrNi3 # 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 2024-11-27 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 4.800798631e+03 nan nan 0.90 4.315284665e+03 nan nan 0.92 3.875194538e+03 nan nan 0.94 3.473290328e+03 nan nan 0.96 3.105250385e+03 nan nan 0.98 2.767725658e+03 4.316003419e+03 5.022227533e+03 1.00 2.457820405e+03 3.894897333e+03 4.560701661e+03 1.02 2.173150237e+03 3.512985091e+03 4.134511649e+03 1.04 1.911898037e+03 3.167203185e+03 3.740928236e+03 1.06 1.672514414e+03 2.853899877e+03 3.377866840e+03 1.08 1.453644669e+03 2.569348943e+03 3.043835965e+03 1.10 1.253839909e+03 2.309514107e+03 2.737424825e+03 1.12 1.071485277e+03 2.070423552e+03 2.457147405e+03 1.14 9.054130339e+02 1.849735495e+03 2.200992420e+03 1.16 7.658803318e+02 1.645489444e+03 1.967050245e+03 1.18 6.511528817e+02 1.455873600e+03 1.753378749e+03 1.20 5.560784491e+02 1.279323405e+03 1.557615996e+03 1.22 4.769221690e+02 1.114670329e+03 1.377004375e+03 1.24 4.107193617e+02 9.609040802e+02 1.209260227e+03 1.26 3.550785499e+02 8.230637554e+02 1.053109152e+03 1.28 3.081037831e+02 7.074122285e+02 9.082932920e+02 1.30 2.682308543e+02 6.100778759e+02 7.838606584e+02 1.32 2.341282333e+02 5.278796577e+02 6.790154642e+02 1.34 2.048389079e+02 4.582760222e+02 5.901268920e+02 1.36 1.796061156e+02 3.992074725e+02 5.144079216e+02 1.38 1.577975109e+02 3.488316053e+02 4.496626116e+02 1.40 1.388832413e+02 3.055733461e+02 3.940944928e+02 1.42 1.224227644e+02 2.682994455e+02 3.462023930e+02 1.44 1.080500889e+02 2.361023353e+02 3.047340216e+02 1.46 9.547281938e+01 2.082130629e+02 2.686699218e+02 1.48 8.445084871e+01 1.839792777e+02 2.372180112e+02 1.50 7.477883370e+01 1.628458825e+02 2.097451774e+02 1.52 6.627923499e+01 1.443478991e+02 1.857345187e+02 1.54 5.879500851e+01 1.280982969e+02 1.647536882e+02 1.56 5.218288783e+01 1.137794198e+02 1.464367108e+02 1.58 4.631433072e+01 1.011278850e+02 1.304380476e+02 1.60 4.106717239e+01 8.992739427e+01 1.163927180e+02 1.62 3.632914074e+01 7.999295202e+01 1.040101154e+02 1.64 3.201247076e+01 7.116595485e+01 9.307732716e+01 1.66 2.805503834e+01 6.330808632e+01 8.340750646e+01 1.68 2.440598442e+01 5.629854181e+01 7.483351656e+01 1.70 2.102657462e+01 5.003362620e+01 6.720564352e+01 1.72 1.789207112e+01 4.442400999e+01 6.038953859e+01 1.74 1.498878076e+01 3.939197478e+01 5.426699607e+01 1.76 1.231337606e+01 3.486987109e+01 4.873717789e+01 1.78 9.866817491e+00 3.079811092e+01 4.370983184e+01 1.80 7.652325523e+00 2.712325230e+01 3.910621435e+01 1.82 5.672704856e+00 2.379886579e+01 3.486168448e+01 1.84 3.929584196e+00 2.079156580e+01 3.093462637e+01 1.86 2.424287472e+00 1.806926132e+01 2.729397483e+01 1.88 1.157742141e+00 1.560276444e+01 2.391392251e+01 1.90 1.242911061e-01 1.336423219e+01 2.077465483e+01 1.92 -7.011994023e-01 1.132694954e+01 1.786159310e+01 1.94 -1.347324087e+00 9.467074266e+00 1.516480160e+01 1.96 -1.842381149e+00 7.764020104e+00 1.267804169e+01 1.98 -2.214423760e+00 6.198991790e+00 1.039760663e+01 2.00 -2.491440363e+00 4.759337782e+00 8.321177975e+00 2.02 -2.702548908e+00 3.442746536e+00 6.447219567e+00 2.04 -2.877432550e+00 2.251058127e+00 4.774489269e+00 2.06 -3.039915101e+00 1.187655161e+00 3.301646443e+00 2.08 -3.193248918e+00 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-3.901146598e+00 -4.146250927e+00 -3.976229936e+00 2.46 -3.872619401e+00 -4.157992183e+00 -4.021781959e+00 2.48 -3.841086157e+00 -4.161032326e+00 -4.055443620e+00 2.50 -3.806980190e+00 -4.157792786e+00 -4.080421668e+00 2.52 -3.770706655e+00 -4.150228756e+00 -4.099418246e+00 2.54 -3.732677455e+00 -4.139014882e+00 -4.113229819e+00 2.56 -3.693240013e+00 -4.124479295e+00 -4.122139734e+00 2.58 -3.652635488e+00 -4.106811990e+00 -4.126330897e+00 2.60 -3.611110167e+00 -4.086112169e+00 -4.125976451e+00 2.62 -3.568937971e+00 -4.062564982e+00 -4.121299803e+00 2.64 -3.526420749e+00 -4.036472010e+00 -4.112575639e+00 2.66 -3.483858224e+00 -4.008121224e+00 -4.100075515e+00 2.68 -3.441546447e+00 -3.977671082e+00 -4.084065856e+00 2.70 -3.399777295e+00 -3.945158500e+00 -4.064805856e+00 2.72 -3.358812574e+00 -3.910621853e+00 -4.042519114e+00 2.74 -3.318863612e+00 -3.874187494e+00 -4.017419331e+00 2.76 -3.280018813e+00 -3.836028484e+00 -3.989675848e+00 2.78 -3.242076258e+00 -3.796317224e+00 -3.959351487e+00 2.80 -3.204861931e+00 -3.755225076e+00 -3.926497128e+00 2.82 -3.168266368e+00 -3.712951060e+00 -3.891203070e+00 2.84 -3.132181070e+00 -3.669807824e+00 -3.853727966e+00 2.86 -3.096499841e+00 -3.626135674e+00 -3.814369876e+00 2.88 -3.061118955e+00 -3.582251771e+00 -3.773423227e+00 2.90 -3.025935111e+00 -3.538397569e+00 -3.731178724e+00 2.92 -2.990846033e+00 -3.494754625e+00 -3.687923224e+00 2.94 -2.955749434e+00 -3.451421293e+00 -3.643939584e+00 2.96 -2.920542924e+00 -3.408473357e+00 -3.599499206e+00 2.98 -2.885115811e+00 -3.365923772e+00 -3.554782804e+00 3.00 -2.849317050e+00 -3.323744726e+00 -3.509913466e+00 3.02 -2.812964184e+00 -3.281906350e+00 -3.465086547e+00 3.04 -2.775873810e+00 -3.240377272e+00 -3.420589594e+00 3.06 -2.737862799e+00 -3.199124498e+00 -3.376713704e+00 3.08 -2.698748297e+00 -3.158077579e+00 -3.333693677e+00 3.10 -2.658347736e+00 -3.117021371e+00 -3.291549936e+00 3.12 -2.616478832e+00 -3.075747583e+00 -3.250249333e+00 3.14 -2.572959692e+00 -3.034237578e+00 -3.209758699e+00 3.16 -2.527623215e+00 -2.992541165e+00 -3.170044836e+00 3.18 -2.480332126e+00 -2.950715072e+00 -3.131074506e+00 3.20 -2.430953048e+00 -2.908847510e+00 -3.092814417e+00 3.22 -2.379414835e+00 -2.867070027e+00 -3.055231210e+00 3.24 -2.325984149e+00 -2.825517356e+00 -3.018291437e+00 3.26 -2.271042368e+00 -2.784324451e+00 -2.981961541e+00 3.28 -2.214971275e+00 -2.743626492e+00 -2.946207824e+00 3.30 -2.158152974e+00 -2.703558893e+00 -2.910996426e+00 3.32 -2.100969884e+00 -2.664257299e+00 -2.876287934e+00 3.34 -2.043804752e+00 -2.625834369e+00 -2.842013715e+00 3.36 -1.987040649e+00 -2.588211570e+00 -2.808065574e+00 3.38 -1.931060976e+00 -2.551211100e+00 -2.774304841e+00 3.40 -1.876249464e+00 -2.514654388e+00 -2.740577652e+00 3.42 -1.822990066e+00 -2.478362796e+00 -2.706729000e+00 3.44 -1.771665089e+00 -2.442157443e+00 -2.672602699e+00 3.46 -1.722476744e+00 -2.405859648e+00 -2.638041981e+00 3.48 -1.675295823e+00 -2.369290965e+00 -2.602889502e+00 3.50 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-1.826061194e+00 3.86 -9.687491839e-01 -1.566774214e+00 -1.784426793e+00 3.88 -9.370567121e-01 -1.527049777e+00 -1.744149510e+00 3.90 -9.059941023e-01 -1.488330766e+00 -1.705106802e+00 3.92 -8.755674944e-01 -1.450550851e+00 -1.667176269e+00 3.94 -8.457825346e-01 -1.413643794e+00 -1.630235663e+00 3.96 -8.166439772e-01 -1.377543422e+00 -1.594162877e+00 3.98 -7.881551704e-01 -1.342183606e+00 -1.558835955e+00 4.00 -7.603185390e-01 -1.307498245e+00 -1.524133086e+00 4.02 -7.331352022e-01 -1.273421206e+00 -1.489932610e+00 4.04 -7.066025068e-01 -1.239886320e+00 -1.456113020e+00 4.06 -6.807196184e-01 -1.206827329e+00 -1.422552960e+00 4.08 -6.554751101e-01 -1.174177808e+00 -1.389131216e+00 4.10 -6.308657543e-01 -1.141871158e+00 -1.355726753e+00 4.12 -6.068688574e-01 -1.109853663e+00 -1.322242359e+00 4.14 -5.834752836e-01 -1.078125046e+00 -1.288675788e+00 4.16 -5.606483660e-01 -1.046698325e+00 -1.255048607e+00 4.18 -5.383346464e-01 -1.015585997e+00 -1.221382610e+00 4.20 -5.163535222e-01 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