# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn # implementation = 2018--Choi-W-M--Co-Ni-Cr-Fe-Mn--LAMMPS--ipr1 # composition = CrMn3 # 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 4.274757995e+02 nan nan 0.86 3.975081674e+02 nan nan 0.88 3.695087126e+02 nan nan 0.90 3.433539569e+02 nan nan 0.92 3.189278803e+02 4.051545885e+02 nan 0.94 2.961214840e+02 3.783754553e+02 4.301176463e+02 0.96 2.748323883e+02 3.532659701e+02 4.028772041e+02 0.98 2.549644730e+02 3.297257434e+02 3.772590329e+02 1.00 2.364274643e+02 3.076602585e+02 3.531703216e+02 1.02 2.191365800e+02 2.869805349e+02 3.305234101e+02 1.04 2.030122109e+02 2.676028122e+02 3.092355092e+02 1.06 1.879796197e+02 2.494482509e+02 2.892284365e+02 1.08 1.739686557e+02 2.324426504e+02 2.704283846e+02 1.10 1.609134826e+02 2.165161826e+02 2.527656818e+02 1.12 1.487522899e+02 2.016031400e+02 2.361745371e+02 1.14 1.374270823e+02 1.876416979e+02 2.205928306e+02 1.16 1.268834819e+02 1.745736911e+02 2.059619157e+02 1.18 1.170705087e+02 1.623444022e+02 1.922264319e+02 1.20 1.079403753e+02 1.509023628e+02 1.793341274e+02 1.22 9.944829198e+01 1.401991650e+02 1.672356905e+02 1.24 9.155228504e+01 1.301892839e+02 1.558845743e+02 1.26 8.421302530e+01 1.208299098e+02 1.452368372e+02 1.28 7.739368978e+01 1.120807917e+02 1.352510343e+02 1.30 7.105982174e+01 1.039040876e+02 1.258880825e+02 1.32 6.517913783e+01 9.626422488e+01 1.171111287e+02 1.34 5.972139221e+01 8.912776730e+01 1.088854256e+02 1.36 5.465825472e+01 8.246329021e+01 1.011782140e+02 1.38 4.996319568e+01 7.624126271e+01 9.395861151e+01 1.40 4.561137727e+01 7.043393669e+01 8.719750797e+01 1.42 4.157955104e+01 6.501524220e+01 8.086747119e+01 1.44 3.784596120e+01 5.996068946e+01 7.494267983e+01 1.46 3.439025146e+01 5.524727508e+01 6.939880463e+01 1.48 3.119334378e+01 5.085339404e+01 6.421291052e+01 1.50 2.823737377e+01 4.675875713e+01 5.936338030e+01 1.52 2.550565366e+01 4.294431315e+01 5.482984216e+01 1.54 2.298259840e+01 3.939217561e+01 5.059310113e+01 1.56 2.065365493e+01 3.608555366e+01 4.663507374e+01 1.58 1.850523590e+01 3.300868694e+01 4.293872660e+01 1.60 1.652465760e+01 3.014678436e+01 3.948801813e+01 1.62 1.470008180e+01 2.748596624e+01 3.626784326e+01 1.64 1.302046129e+01 2.501320974e+01 3.326397220e+01 1.66 1.147548881e+01 2.271629700e+01 3.046297618e+01 1.68 1.005554971e+01 2.058376776e+01 2.785221646e+01 1.70 8.751705771e+00 1.860487413e+01 2.541980947e+01 1.72 7.555660948e+00 1.676953781e+01 2.315458274e+01 1.74 6.459671291e+00 1.506830968e+01 2.104603335e+01 1.76 5.456506234e+00 1.349233190e+01 1.908428878e+01 1.78 4.539416840e+00 1.203330213e+01 1.726007009e+01 1.80 3.702105832e+00 1.068343992e+01 1.556465738e+01 1.82 2.938699401e+00 9.435455036e+00 1.398985688e+01 1.84 2.243720620e+00 8.282517695e+00 1.252796990e+01 1.86 1.612064444e+00 7.218230530e+00 1.117176389e+01 1.88 1.038974152e+00 6.236602246e+00 9.914445839e+00 1.90 5.200192121e-01 5.332023427e+00 8.749661132e+00 1.92 5.107443252e-02 4.499243133e+00 7.671466117e+00 1.94 -3.717003684e-01 3.733346136e+00 6.674272625e+00 1.96 -7.519112074e-01 3.029732281e+00 5.752826243e+00 1.98 -1.092950795e+00 2.384097117e+00 4.902187581e+00 2.00 -1.397964697e+00 1.792413684e+00 4.117714524e+00 2.02 -1.669865085e+00 1.250915390e+00 3.395045427e+00 2.04 -1.911347248e+00 7.560799016e-01 2.730083196e+00 2.06 -2.124904971e+00 3.046140150e-01 2.118980224e+00 2.08 -2.312844864e+00 -1.065605765e-01 1.558124135e+00 2.10 -2.477299697e+00 -4.803206559e-01 1.044124285e+00 2.12 -2.620240819e+00 -8.193540495e-01 5.737990065e-01 2.14 -2.743489722e+00 -1.126171436e+00 1.441635282e-01 2.16 -2.848728792e+00 -1.403117437e+00 -2.475814240e-01 2.18 -2.937511329e+00 -1.652387216e+00 -6.040697673e-01 2.20 -3.011270849e+00 -1.876045569e+00 -9.278083742e-01 2.22 -3.071329758e+00 -2.076003341e+00 -1.221150185e+00 2.24 -3.118907398e+00 -2.254039572e+00 -1.486291931e+00 2.26 -3.155124223e+00 -2.411812798e+00 -1.725284099e+00 2.28 -3.180971856e+00 -2.550868762e+00 -1.940040274e+00 2.30 -3.197341224e+00 -2.672647650e+00 -2.132345894e+00 2.32 -3.205059390e+00 -2.778490877e+00 -2.303866472e+00 2.34 -3.204894174e+00 -2.869647448e+00 -2.456155295e+00 2.36 -3.197557900e+00 -2.947279927e+00 -2.590660652e+00 2.38 -3.183710911e+00 -3.012470030e+00 -2.708732608e+00 2.40 -3.163964868e+00 -3.066223871e+00 -2.811629350e+00 2.42 -3.138885851e+00 -3.109476876e+00 -2.900523143e+00 2.44 -3.108997270e+00 -3.143098389e+00 -2.976505907e+00 2.46 -3.074782592e+00 -3.167895988e+00 -3.040594446e+00 2.48 -3.036687907e+00 -3.184619528e+00 -3.093735345e+00 2.50 -2.995124329e+00 -3.193964927e+00 -3.136809562e+00 2.52 -2.950470251e+00 -3.196577384e+00 -3.170636233e+00 2.54 -2.903073465e+00 -3.193040917e+00 -3.195956027e+00 2.56 -2.853253141e+00 -3.183879304e+00 -3.213431680e+00 2.58 -2.801301702e+00 -3.169579487e+00 -3.223682255e+00 2.60 -2.747486569e+00 -3.150595227e+00 -3.227287870e+00 2.62 -2.692051819e+00 -3.127349070e+00 -3.224791914e+00 2.64 -2.635219734e+00 -3.100234187e+00 -3.216703151e+00 2.66 -2.577192280e+00 -3.069616114e+00 -3.203497706e+00 2.68 -2.518152501e+00 -3.035834389e+00 -3.185620941e+00 2.70 -2.458265849e+00 -2.999204090e+00 -3.163489239e+00 2.72 -2.397681468e+00 -2.960017285e+00 -3.137491674e+00 2.74 -2.336533427e+00 -2.918544391e+00 -3.107991608e+00 2.76 -2.274941924e+00 -2.875035460e+00 -3.075328189e+00 2.78 -2.213014485e+00 -2.829721375e+00 -3.039817769e+00 2.80 -2.150847146e+00 -2.782814987e+00 -3.001755247e+00 2.82 -2.088525661e+00 -2.734512178e+00 -2.961415335e+00 2.84 -2.026126744e+00 -2.684992857e+00 -2.919053759e+00 2.86 -1.963719347e+00 -2.634421907e+00 -2.874908382e+00 2.88 -1.901366024e+00 -2.582950068e+00 -2.829200283e+00 2.90 -1.839124359e+00 -2.530714779e+00 -2.782134757e+00 2.92 -1.777048510e+00 -2.477840970e+00 -2.733902274e+00 2.94 -1.715190848e+00 -2.424441822e+00 -2.684679375e+00 2.96 -1.653603709e+00 -2.370619498e+00 -2.634629525e+00 2.98 -1.592341248e+00 -2.316465840e+00 -2.583903910e+00 3.00 -1.531461376e+00 -2.262063067e+00 -2.532642198e+00 3.02 -1.471027724e+00 -2.207484460e+00 -2.480973253e+00 3.04 -1.411111590e+00 -2.152795057e+00 -2.429015805e+00 3.06 -1.351793759e+00 -2.098052368e+00 -2.376879088e+00 3.08 -1.293166083e+00 -2.043307132e+00 -2.324663444e+00 3.10 -1.235332672e+00 -1.988604121e+00 -2.272460880e+00 3.12 -1.178410517e+00 -1.933983021e+00 -2.220355762e+00 3.14 -1.122529374e+00 -1.879479399e+00 -2.168453586e+00 3.16 -1.067830718e+00 -1.825125793e+00 -2.117034498e+00 3.18 -1.014465627e+00 -1.770952918e+00 -2.066279684e+00 3.20 -9.625915197e-01 -1.716991025e+00 -2.015491828e+00 3.22 -9.123677484e-01 -1.663271406e+00 -1.965114989e+00 3.24 -8.639501718e-01 -1.609828050e+00 -1.915206296e+00 3.26 -8.174849776e-01 -1.556699419e+00 -1.865807802e+00 3.28 -7.731021421e-01 -1.503930306e+00 -1.816957075e+00 3.30 -7.309090257e-01 -1.451573698e+00 -1.768687508e+00 3.32 -6.909846596e-01 -1.399692540e+00 -1.721028616e+00 3.34 -6.533752693e-01 -1.348361246e+00 -1.674006316e+00 3.36 -6.180914976e-01 -1.297666790e+00 -1.627643182e+00 3.38 -5.851076384e-01 -1.247709157e+00 -1.581958703e+00 3.40 -5.543629924e-01 -1.198600952e+00 -1.536969508e+00 3.42 -5.257652384e-01 -1.150465961e+00 -1.492689592e+00 3.44 -4.991955089e-01 -1.103436540e+00 -1.449130526e+00 3.46 -4.745146984e-01 -1.057649768e+00 -1.406301651e+00 3.48 -4.515704401e-01 -1.013242477e+00 -1.364210266e+00 3.50 -4.302041628e-01 -9.703453931e-01 -1.322861809e+00 3.52 -4.102576881e-01 -9.290767947e-01 -1.282260022e+00 3.54 -3.915789297e-01 -8.895362287e-01 -1.242407113e+00 3.56 -3.740263928e-01 -8.517988881e-01 -1.203303908e+00 3.58 -3.574723200e-01 -8.159112426e-01 -1.164949998e+00 3.60 -3.418041139e-01 -7.818884124e-01 -1.127343876e+00 3.62 -3.269983257e-01 -7.497135893e-01 -1.090483069e+00 3.64 -3.145650598e-01 -7.193395735e-01 -1.054364272e+00 3.66 -3.074798001e-01 -6.906922497e-01 -1.018983460e+00 3.68 -2.994718408e-01 -6.636756120e-01 -9.843360152e-01 3.70 -2.884116701e-01 -6.381777979e-01 -9.504168347e-01 3.72 -2.777174027e-01 -6.140775258e-01 -9.172204406e-01 3.74 -2.673789750e-01 -5.912503513e-01 -8.847410849e-01 3.76 -2.573864811e-01 -5.695742445e-01 -8.529728500e-01 3.78 -2.477301793e-01 -5.489341284e-01 -8.219097451e-01 3.80 -2.384004971e-01 -5.292251746e-01 -7.915457981e-01 3.82 -2.293880359e-01 -5.103405914e-01 -7.618751428e-01 3.84 -2.206835749e-01 -4.910244960e-01 -7.328921016e-01 3.86 -2.122780737e-01 -4.662846980e-01 -7.045912608e-01 3.88 -2.041626752e-01 -4.319455640e-01 -6.769675413e-01 3.90 -1.963287075e-01 -4.041772535e-01 -6.500162598e-01 3.92 -1.887676848e-01 -3.906677749e-01 -6.237331829e-01 3.94 -1.814695149e-01 -3.775671982e-01 -5.981145698e-01 3.96 -1.729340952e-01 -3.648653525e-01 -5.731572050e-01 3.98 -1.521963010e-01 -3.525522002e-01 -5.488584173e-01 4.00 -9.993249559e-02 -3.406178375e-01 -5.252160845e-01 4.02 -2.101305758e-02 -3.290524979e-01 -5.022286224e-01 4.04 -1.101957019e-02 -3.178465579e-01 -4.798949563e-01 4.06 -9.955786706e-03 -3.069905419e-01 -4.582144741e-01 4.08 -8.943701910e-03 -2.964751270e-01 -4.371869591e-01 4.10 -7.981415115e-03 -2.862911473e-01 -4.168125030e-01 4.12 -7.067076736e-03 -2.764295972e-01 -3.970913988e-01 4.14 -6.198887876e-03 -2.668816346e-01 -3.780240134e-01 4.16 -5.375099839e-03 -2.576385832e-01 -3.596106415e-01 4.18 -4.594013573e-03 -2.486919344e-01 -3.418513435e-01 4.20 -3.853979072e-03 -2.400333489e-01 -3.247457696e-01 4.22 -3.153394705e-03 -2.316546575e-01 -3.082929741e-01 4.24 -2.490706525e-03 -2.235478622e-01 -2.924912250e-01 4.26 -1.864407518e-03 -2.157051358e-01 -2.773378138e-01 4.28 -1.273036830e-03 -2.081188226e-01 -2.628288722e-01 4.30 -7.151789584e-04 -2.007814375e-01 -2.489592013e-01 4.32 -1.894629199e-04 -1.936856654e-01 -2.357221209e-01 4.34 3.054386046e-04 -1.868243608e-01 -2.231093439e-01 4.36 7.708101427e-04 -1.801905459e-01 -2.111108831e-01 4.38 1.207894318e-03 -1.737774102e-01 -1.997149941e-01 4.40 1.617892749e-03 -1.675783080e-01 -1.889081579e-01 4.42 1.995565791e-03 -1.611737029e-01 -1.782016558e-01 4.44 2.241891302e-03 -1.494666400e-01 -1.618906317e-01 4.46 2.043080644e-03 -1.201690775e-01 -1.269325650e-01 4.48 1.049089712e-03 -6.123866930e-02 -6.240127874e-02 4.50 -2.065980313e-23 -7.776329409e-23 -6.905638010e-23 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.54 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