# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Groger-R-Vitek-V-Dlouhy-A--Co-Cr-Fe-Mn-Ni # implementation = 2020--Groger-R--Co-Cr-Fe-Mn-Ni--LAMMPS--ipr1 # composition = Co3Cr # 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 3.200508695e+04 nan nan 1.02 2.518895482e+04 nan nan 1.04 1.991226800e+04 nan nan 1.06 1.580764581e+04 nan nan 1.08 1.259997683e+04 nan nan 1.10 1.008212370e+04 2.580313545e+04 nan 1.12 8.097309637e+03 2.074541728e+04 2.767431965e+04 1.14 6.526275573e+03 1.673991747e+04 2.233650412e+04 1.16 5.277861764e+03 1.355507136e+04 1.809176949e+04 1.18 4.282060414e+03 1.101301131e+04 1.470326420e+04 1.20 3.484865293e+03 8.976496188e+03 1.198822830e+04 1.22 2.844431855e+03 7.339169714e+03 9.805022240e+03 1.24 2.328202878e+03 6.018261548e+03 8.043411079e+03 1.26 1.910743650e+03 4.949094364e+03 6.617251749e+03 1.28 1.572106595e+03 4.080929187e+03 5.458961863e+03 1.30 1.296587396e+03 3.373808380e+03 4.515316994e+03 1.32 1.071777565e+03 2.796149478e+03 3.744244923e+03 1.34 8.878381180e+02 2.322900750e+03 3.112370422e+03 1.36 7.369402645e+02 1.934121045e+03 2.593124828e+03 1.38 6.128341449e+02 1.613884447e+03 2.165287568e+03 1.40 5.105139058e+02 1.349430862e+03 1.811854522e+03 1.42 4.259580205e+02 1.130503958e+03 1.519156847e+03 1.44 3.559265219e+02 9.488345111e+02 1.276173498e+03 1.46 2.978010741e+02 7.977362660e+02 1.073992386e+03 1.48 2.494595460e+02 6.717875847e+02 9.053856873e+02 1.50 2.091775225e+02 5.665803408e+02 7.644752948e+02 1.52 1.755498626e+02 4.785203320e+02 6.464679908e+02 1.54 1.474284111e+02 4.046693370e+02 5.474447638e+02 1.56 1.238728581e+02 3.426191825e+02 4.641926120e+02 1.58 1.041115202e+02 2.903911356e+02 3.940712814e+02 1.60 8.750962419e+01 2.463557892e+02 3.349058432e+02 1.62 7.354351882e+01 2.091680352e+02 2.849005834e+02 1.64 6.178016850e+01 1.777144289e+02 2.425690798e+02 1.66 5.186095252e+01 1.510715487e+02 2.066785030e+02 1.68 4.348832968e+01 1.284720205e+02 1.762042294e+02 1.70 3.641493383e+01 1.092768493e+02 1.502928861e+02 1.72 3.043448053e+01 9.295297893e+01 1.282323756e+02 1.74 2.537467237e+01 7.905495612e+01 1.094269907e+02 1.76 2.109147638e+01 6.720971266e+01 9.337759052e+01 1.78 1.746430989e+01 5.710403182e+01 7.966527253e+01 1.80 1.439210637e+01 4.847460531e+01 6.793789110e+01 1.82 1.178999546e+01 4.109979786e+01 5.789897917e+01 1.84 9.586400074e+00 3.479263706e+01 4.929860256e+01 1.86 7.720879889e+00 2.939519858e+01 4.192538603e+01 1.88 6.142396695e+00 2.477396781e+01 3.560007532e+01 1.90 4.807843178e+00 2.081593918e+01 3.017070523e+01 1.92 3.680807587e+00 1.742536958e+01 2.550828251e+01 1.94 2.730477892e+00 1.452088764e+01 2.150302600e+01 1.96 1.930776802e+00 1.203308308e+01 1.806140940e+01 1.98 1.259548391e+00 9.902582535e+00 1.510380807e+01 2.00 6.978592774e-01 8.078700837e+00 1.256233560e+01 2.02 2.295007145e-01 6.518163888e+00 1.037890118e+01 2.04 -1.593777269e-01 5.183995772e+00 8.503697912e+00 2.06 -4.805969294e-01 4.044474286e+00 6.894053366e+00 2.08 -7.442454270e-01 3.072415886e+00 5.513386886e+00 2.10 -9.589298459e-01 2.244508563e+00 4.330317638e+00 2.12 -1.131985181e+00 1.540726188e+00 3.317805833e+00 2.14 -1.269651407e+00 9.438576869e-01 2.452540375e+00 2.16 -1.377241232e+00 4.391094618e-01 1.714460599e+00 2.18 -1.459350584e+00 1.376910179e-02 1.086298471e+00 2.20 -1.519940408e+00 -3.430792448e-01 5.531940453e-01 2.22 -1.562413183e+00 -6.408359505e-01 1.023241349e-01 2.24 -1.589698877e+00 -8.877274128e-01 -2.775295233e-01 2.26 -1.604306614e+00 -1.090885260e+00 -5.961168500e-01 2.28 -1.608360014e+00 -1.256462734e+00 -8.618836025e-01 2.30 -1.603651361e+00 -1.389769882e+00 -1.082145906e+00 2.32 -1.591691665e+00 -1.495382798e+00 -1.263234267e+00 2.34 -1.573738211e+00 -1.577237172e+00 -1.410596384e+00 2.36 -1.550856002e+00 -1.638762582e+00 -1.528944956e+00 2.38 -1.523968220e+00 -1.682997793e+00 -1.622376156e+00 2.40 -1.493842834e+00 -1.712582841e+00 -1.694432244e+00 2.42 -1.461107352e+00 -1.729802664e+00 -1.748167632e+00 2.44 -1.426294600e+00 -1.736630360e+00 -1.786206796e+00 2.46 -1.389863777e+00 -1.734764111e+00 -1.810793686e+00 2.48 -1.352228168e+00 -1.725658677e+00 -1.823833853e+00 2.50 -1.313781381e+00 -1.710552228e+00 -1.826931100e+00 2.52 -1.274864101e+00 -1.690489159e+00 -1.821499292e+00 2.54 -1.235768765e+00 -1.666339450e+00 -1.808879114e+00 2.56 -1.196745801e+00 -1.638815189e+00 -1.790250860e+00 2.58 -1.158008883e+00 -1.608516152e+00 -1.766641490e+00 2.60 -1.119736619e+00 -1.575988114e+00 -1.738937792e+00 2.62 -1.082074398e+00 -1.541679222e+00 -1.707898696e+00 2.64 -1.045143011e+00 -1.505959175e+00 -1.674180163e+00 2.66 -1.009041831e+00 -1.469190049e+00 -1.638348291e+00 2.68 -9.738508464e-01 -1.431701893e+00 -1.600889386e+00 2.70 -9.396322999e-01 -1.393776117e+00 -1.562218693e+00 2.72 -9.064319834e-01 -1.355637141e+00 -1.522698596e+00 2.74 -8.742802361e-01 -1.317461706e+00 -1.482656424e+00 2.76 -8.431925696e-01 -1.279398682e+00 -1.442375142e+00 2.78 -8.131648385e-01 -1.241573221e+00 -1.402096311e+00 2.80 -7.841723810e-01 -1.204089771e+00 -1.362024198e+00 2.82 -7.561785037e-01 -1.167034629e+00 -1.322329261e+00 2.84 -7.291421232e-01 -1.130478080e+00 -1.283151082e+00 2.86 -7.030246559e-01 -1.094476191e+00 -1.244600811e+00 2.88 -6.777785030e-01 -1.059076862e+00 -1.206763202e+00 2.90 -6.533498438e-01 -1.024331166e+00 -1.169698276e+00 2.92 -6.297053817e-01 -9.902853590e-01 -1.133442658e+00 2.94 -6.068170326e-01 -9.569796124e-01 -1.098010647e+00 2.96 -5.846553914e-01 -9.244488073e-01 -1.063395908e+00 2.98 -5.631972153e-01 -8.927231649e-01 -1.029603202e+00 3.00 -5.424279757e-01 -8.618287405e-01 -9.966547121e-01 3.02 -5.223336482e-01 -8.317877960e-01 -9.645557833e-01 3.04 -5.029012847e-01 -8.026190667e-01 -9.333070885e-01 3.06 -4.841189840e-01 -7.743379348e-01 -9.029063781e-01 3.08 -4.659757250e-01 -7.469565215e-01 -8.733488806e-01 3.10 -4.484611759e-01 -7.204837083e-01 -8.446276052e-01 3.12 -4.315654834e-01 -6.949250948e-01 -8.167335553e-01 3.14 -4.152790437e-01 -6.702829027e-01 -7.896558672e-01 3.16 -3.995922575e-01 -6.465557795e-01 -7.633818803e-01 3.18 -3.844952726e-01 -6.237352045e-01 -7.378971479e-01 3.20 -3.699777142e-01 -6.018037802e-01 -7.131853966e-01 3.22 -3.560284053e-01 -5.807407260e-01 -6.892284395e-01 3.24 -3.426350787e-01 -5.605220899e-01 -6.660060487e-01 3.26 -3.297840811e-01 -5.411203751e-01 -6.434957931e-01 3.28 -3.174600716e-01 -5.225041444e-01 -6.216728444e-01 3.30 -3.056457136e-01 -5.046376047e-01 -6.005097559e-01 3.32 -2.943235494e-01 -4.874830884e-01 -5.799805902e-01 3.34 -2.834828803e-01 -4.710101974e-01 -5.600750456e-01 3.36 -2.731140482e-01 -4.551881465e-01 -5.407873724e-01 3.38 -2.632061821e-01 -4.399827182e-01 -5.221122110e-01 3.40 -2.537469753e-01 -4.253559158e-01 -5.040444792e-01 3.42 -2.447224600e-01 -4.112656076e-01 -4.865792472e-01 3.44 -2.361167806e-01 -3.976651641e-01 -4.697116017e-01 3.46 -2.279119649e-01 -3.845052955e-01 -4.534364998e-01 3.48 -2.200876952e-01 -3.717586899e-01 -4.377486153e-01 3.50 -2.126210776e-01 -3.594145876e-01 -4.226421767e-01 3.52 -2.054864111e-01 -3.474632579e-01 -4.081107995e-01 3.54 -1.986557276e-01 -3.358956569e-01 -3.941473118e-01 3.56 -1.921094877e-01 -3.247033626e-01 -3.807435764e-01 3.58 -1.858353712e-01 -3.138785067e-01 -3.678903073e-01 3.60 -1.798205176e-01 -3.034137038e-01 -3.555768834e-01 3.62 -1.740512358e-01 -2.933019792e-01 -3.437911582e-01 3.64 -1.685129128e-01 -2.835366939e-01 -3.325192676e-01 3.66 -1.631899236e-01 -2.741114690e-01 -3.217450180e-01 3.68 -1.580669332e-01 -2.650201084e-01 -3.114481043e-01 3.70 -1.531343009e-01 -2.562565204e-01 -3.016055903e-01 3.72 -1.483841812e-01 -2.478146384e-01 -2.921924080e-01 3.74 -1.438087258e-01 -2.396883411e-01 -2.831811405e-01 3.76 -1.394000557e-01 -2.318713721e-01 -2.745418036e-01 3.78 -1.351502337e-01 -2.243572584e-01 -2.662416264e-01 3.80 -1.310512373e-01 -2.171392295e-01 -2.582448311e-01 3.82 -1.270949846e-01 -2.102101355e-01 -2.505130051e-01 3.84 -1.232746825e-01 -2.035623651e-01 -2.430202947e-01 3.86 -1.195851254e-01 -1.971877641e-01 -2.357568196e-01 3.88 -1.160213825e-01 -1.910775526e-01 -2.287140398e-01 3.90 -1.125787208e-01 -1.852222433e-01 -2.218839490e-01 3.92 -1.092525964e-01 -1.796115597e-01 -2.152590503e-01 3.94 -1.060386477e-01 -1.742343533e-01 -2.088323307e-01 3.96 -1.029326870e-01 -1.690785223e-01 -2.025972361e-01 3.98 -9.993069430e-02 -1.641309293e-01 -1.965476464e-01 4.00 -9.702881006e-02 -1.593773200e-01 -1.906778500e-01 4.02 -9.422332865e-02 -1.548022414e-01 -1.849825188e-01 4.04 -9.151069207e-02 -1.503889601e-01 -1.794566832e-01 4.06 -8.888748389e-02 -1.461212012e-01 -1.740957069e-01 4.08 -8.635042339e-02 -1.419910841e-01 -1.688952621e-01 4.10 -8.389635995e-02 -1.379937337e-01 -1.638513043e-01 4.12 -8.152226770e-02 -1.341244577e-01 -1.589600484e-01 4.14 -7.922524033e-02 -1.303787394e-01 -1.542179431e-01 4.16 -7.700248615e-02 -1.267522303e-01 -1.496216474e-01 4.18 -7.485132336e-02 -1.232407447e-01 -1.451680056e-01 4.20 -7.276917544e-02 -1.198402531e-01 -1.408540238e-01 4.22 -7.075342137e-02 -1.165468765e-01 -1.366768454e-01 4.24 -6.880032856e-02 -1.133568806e-01 -1.326337279e-01 4.26 -6.690579591e-02 -1.102666705e-01 -1.287220187e-01 4.28 -6.506601675e-02 -1.072727853e-01 -1.249391321e-01 4.30 -6.327747314e-02 -1.043718929e-01 -1.212825256e-01 4.32 -6.153692492e-02 -1.015607853e-01 -1.177496774e-01 4.34 -5.984139880e-02 -9.883637354e-02 -1.143380628e-01 4.36 -5.818817758e-02 -9.619568336e-02 -1.110451317e-01 4.38 -5.657478952e-02 -9.363585071e-02 -1.078682863e-01 4.40 -5.499899765e-02 -9.115411749e-02 -1.048048579e-01 4.42 -5.345878934e-02 -8.874782747e-02 -1.018520854e-01 4.44 -5.195236580e-02 -8.641442238e-02 -9.900709242e-02 4.46 -5.047813174e-02 -8.415143808e-02 -9.626686585e-02 4.48 -4.903468511e-02 -8.195621041e-02 -9.362823367e-02 4.50 -4.762080685e-02 -7.982505367e-02 -9.108784334e-02 4.52 -4.623545076e-02 -7.775423276e-02 -8.864214019e-02 4.54 -4.487773343e-02 -7.574026282e-02 -8.628734596e-02 4.56 -4.354692421e-02 -7.377990040e-02 -8.401943749e-02 4.58 -4.224243528e-02 -7.187013483e-02 -8.183412548e-02 4.60 -4.096381171e-02 -7.000817962e-02 -7.972683347e-02 4.62 -3.971063378e-02 -6.819146395e-02 -7.769267683e-02 4.64 -3.848167052e-02 -6.641762424e-02 -7.572644191e-02 4.66 -3.727533625e-02 -6.468449576e-02 -7.382256533e-02 4.68 -3.609028494e-02 -6.299010438e-02 -7.197532612e-02 4.70 -3.492540438e-02 -6.133265828e-02 -7.018128533e-02 4.72 -3.377980169e-02 -5.971053987e-02 -6.843869760e-02 4.74 -3.265278877e-02 -5.812229762e-02 -6.674590851e-02 4.76 -3.154386781e-02 -5.656663805e-02 -6.510132183e-02 4.78 -3.045271676e-02 -5.504241779e-02 -6.350339741e-02 4.80 -2.937917488e-02 -5.354863557e-02 -6.195064903e-02 4.82 -2.832322824e-02 -5.208442443e-02 -6.044164238e-02 4.84 -2.728499525e-02 -5.064904389e-02 -5.897499314e-02 4.86 -2.626471219e-02 -4.924187216e-02 -5.754936511e-02 4.88 -2.526271878e-02 -4.786239841e-02 -5.616346840e-02 4.90 -2.427944374e-02 -4.651021516e-02 -5.481605772e-02 4.92 -2.331539034e-02 -4.518501061e-02 -5.350593073e-02 4.94 -2.237112195e-02 -4.388656105e-02 -5.223192641e-02 4.96 -2.144724770e-02 -4.261472333e-02 -5.099292358e-02 4.98 -2.054440798e-02 -4.136942739e-02 -4.978783939e-02 5.00 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