# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Allera-A-Ribeiro-F-Perez-M-Rodney-D--Fe-C # implementation = 2022--Allera-A--Fe-C--LAMMPS--ipr1 # composition = Fe # 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 2023-05-19 r A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 2.041272647e+03 nan 0.70 nan nan nan nan nan nan nan nan 1.805443440e+03 nan 0.72 nan nan nan nan nan nan nan nan 1.600558908e+03 nan 0.74 nan nan nan nan nan 1.260053363e+03 nan nan 1.421921131e+03 nan 0.76 nan nan nan nan nan 1.123127321e+03 nan nan 1.265481075e+03 nan 0.78 nan nan nan nan nan 1.003014305e+03 nan nan 1.128186269e+03 nan 0.80 nan nan nan nan nan 8.972090864e+02 nan nan 1.007579514e+03 nan 0.82 nan nan nan nan nan 8.036590742e+02 nan nan 9.014156360e+02 nan 0.84 nan nan nan 1.934621603e+03 1.934732408e+03 7.207936067e+02 nan nan 8.077411500e+02 1.212095742e+03 0.86 nan 1.048001116e+03 nan 1.746587118e+03 1.746605239e+03 6.471582722e+02 1.094510626e+03 nan 7.249183993e+02 1.090868130e+03 0.88 nan 9.430561653e+02 nan 1.579174300e+03 1.579089756e+03 5.815833211e+02 9.860031544e+02 nan 6.515314788e+02 9.831808396e+02 0.90 nan 8.496055021e+02 nan 1.429652835e+03 1.429517586e+03 5.232470675e+02 8.894353341e+02 nan 5.862533722e+02 8.873206481e+02 0.92 nan 7.662922681e+02 nan 1.295784005e+03 1.295651440e+03 4.713407387e+02 8.033825323e+02 nan 5.279624156e+02 8.018519398e+02 0.94 nan 6.919822615e+02 nan 1.175788662e+03 1.175683720e+03 4.250611509e+02 7.265565557e+02 nan 4.758256867e+02 7.255484951e+02 0.96 1.068261489e+03 6.256588880e+02 9.382943225e+02 1.068151163e+03 1.068090753e+03 3.836172073e+02 6.577594818e+02 9.762587434e+02 4.291643875e+02 6.573494803e+02 0.98 9.715147594e+02 5.664452659e+02 8.526442548e+02 9.714862793e+02 9.715008623e+02 3.463703713e+02 5.961060444e+02 8.870962807e+02 3.873811654e+02 5.962054702e+02 1.00 8.844208110e+02 5.135111858e+02 7.755659669e+02 8.845118846e+02 8.846238884e+02 3.128951956e+02 5.408464258e+02 8.069441454e+02 3.499345345e+02 5.411418185e+02 1.02 8.059791176e+02 4.660830414e+02 7.062017235e+02 8.061946840e+02 8.063927697e+02 2.828596198e+02 4.912520563e+02 7.348533119e+02 3.163401309e+02 4.914917803e+02 1.04 7.353338530e+02 4.234607884e+02 6.435928651e+02 7.356228437e+02 7.358545641e+02 2.558549160e+02 4.466009503e+02 6.699768786e+02 2.861432504e+02 4.467487417e+02 1.06 6.716607470e+02 3.850260316e+02 5.869636558e+02 6.719487400e+02 6.721553370e+02 2.315264448e+02 4.062816139e+02 6.115469076e+02 2.589459122e+02 4.064252438e+02 1.08 6.141688930e+02 3.502424909e+02 5.357829951e+02 6.143798721e+02 6.145182073e+02 2.096411088e+02 3.698321671e+02 5.588435321e+02 2.344163035e+02 3.700111532e+02 1.10 5.621408337e+02 3.187242438e+02 4.895522045e+02 5.622290763e+02 5.622792766e+02 1.900042482e+02 3.368634094e+02 5.111902518e+02 2.122655237e+02 3.370413402e+02 1.12 5.150519198e+02 2.901622236e+02 4.477708712e+02 5.149804118e+02 5.149320676e+02 1.724073241e+02 3.070007405e+02 4.680254964e+02 1.922423677e+02 3.071509957e+02 1.14 4.723685151e+02 2.642695698e+02 4.099957363e+02 4.721413864e+02 4.720020993e+02 1.566374033e+02 2.798807142e+02 4.287983818e+02 1.741279702e+02 2.799906176e+02 1.16 4.335017029e+02 2.407458880e+02 3.758166755e+02 4.331768411e+02 4.329777316e+02 1.424846976e+02 2.551897536e+02 3.930576888e+02 1.577264891e+02 2.552631798e+02 1.18 3.980024746e+02 2.193371455e+02 3.448431970e+02 3.976829791e+02 3.974653373e+02 1.297721959e+02 2.326889931e+02 3.604198582e+02 1.428679145e+02 2.327565955e+02 1.20 3.655117791e+02 1.998343097e+02 3.166697057e+02 3.652961768e+02 3.651086490e+02 1.183341365e+02 2.121872549e+02 3.305917939e+02 1.293989060e+02 2.122727627e+02 1.22 3.357531085e+02 1.820617693e+02 2.908678061e+02 3.356917649e+02 3.355798030e+02 1.079627597e+02 1.934815015e+02 3.033308160e+02 1.171603216e+02 1.936099726e+02 1.24 3.085250880e+02 1.658575190e+02 2.671120311e+02 3.086055823e+02 3.085916528e+02 9.849839751e+01 1.763928260e+02 2.784272516e+02 1.060193369e+02 1.765952498e+02 1.26 2.836280925e+02 1.510460753e+02 2.451825179e+02 2.838001683e+02 2.838761097e+02 8.982381378e+01 1.607756756e+02 2.556684733e+02 9.587025023e+01 1.610738482e+02 1.28 2.608518646e+02 1.374674738e+02 2.249480804e+02 2.610682276e+02 2.612101647e+02 8.186593599e+01 1.465098456e+02 2.348637153e+02 8.663198198e+01 1.469085725e+02 1.30 2.400047787e+02 1.249972644e+02 2.063277750e+02 2.402309328e+02 2.404149815e+02 7.458778643e+01 1.334840624e+02 2.158350211e+02 7.822951357e+01 1.339880341e+02 1.32 2.209121741e+02 1.135469626e+02 1.892240939e+02 2.211197438e+02 2.213214206e+02 6.795595148e+01 1.215792559e+02 1.984009788e+02 7.057546008e+01 1.222015901e+02 1.34 2.034139120e+02 1.030294960e+02 1.735238242e+02 2.035741840e+02 2.037642030e+02 6.192944704e+01 1.106830822e+02 1.823766627e+02 6.358101488e+01 1.114415987e+02 1.36 1.873389628e+02 9.335597855e+01 1.591090274e+02 1.874300230e+02 1.875787007e+02 5.645855977e+01 1.006714176e+02 1.675978303e+02 5.719911671e+01 1.016032167e+02 1.38 1.725117566e+02 8.444780984e+01 1.458620452e+02 1.725302194e+02 1.726180880e+02 5.148445745e+01 9.145946260e+01 1.539318731e+02 5.139400890e+01 9.258179703e+01 1.40 1.587598799e+02 7.624588452e+01 1.336748950e+02 1.587219810e+02 1.587478841e+02 4.715102281e+01 8.298701885e+01 1.412735377e+02 4.612711477e+01 8.424626329e+01 1.42 1.459716234e+02 6.870491879e+01 1.224481438e+02 1.459054181e+02 1.458813059e+02 4.318137013e+01 7.519220322e+01 1.295502323e+02 4.135753455e+01 7.650742272e+01 1.44 1.341000800e+02 6.178544664e+01 1.120930062e+02 1.340272085e+02 1.339669085e+02 3.952641023e+01 6.801429381e+01 1.187091496e+02 3.704031793e+01 6.933791461e+01 1.46 1.231047782e+02 5.544140966e+01 1.025255749e+02 1.230308697e+02 1.229436465e+02 3.613977239e+01 6.139581072e+01 1.086876425e+02 3.312519311e+01 6.271817217e+01 1.48 1.129317774e+02 4.961985814e+01 9.366929787e+01 1.128521366e+02 1.127450520e+02 3.297942371e+01 5.529061760e+01 9.942126090e+01 2.959744422e+01 5.662568685e+01 1.50 1.035152397e+02 4.426633523e+01 8.545526049e+01 1.034288416e+02 1.033106232e+02 3.001472619e+01 4.966986271e+01 9.084324784e+01 2.652426611e+01 5.102954001e+01 1.52 9.479032905e+01 3.933502004e+01 7.783494986e+01 9.470279418e+01 9.458410473e+01 2.723820029e+01 4.451236626e+01 8.289217803e+01 2.372980876e+01 4.590277932e+01 1.54 8.670081707e+01 3.478900736e+01 7.077077498e+01 8.661989839e+01 8.651188808e+01 2.464894013e+01 3.979473820e+01 7.551021937e+01 2.118761598e+01 4.122365896e+01 1.56 7.919072917e+01 3.059891552e+01 6.422841835e+01 7.912481178e+01 7.903915062e+01 2.224527274e+01 3.549161854e+01 6.864624435e+01 1.886907914e+01 3.696795210e+01 1.58 7.220530837e+01 2.674584349e+01 5.817243457e+01 7.216296342e+01 7.210969138e+01 2.002130619e+01 3.156638756e+01 6.225875406e+01 1.674454290e+01 3.310791208e+01 1.60 6.569271042e+01 2.321620090e+01 5.256348469e+01 6.568447657e+01 6.567162699e+01 1.796535556e+01 2.798055753e+01 5.631822856e+01 1.479050431e+01 2.961142128e+01 1.62 5.962277663e+01 1.998466701e+01 4.736368595e+01 5.965426987e+01 5.968525700e+01 1.606638650e+01 2.470298470e+01 5.080575975e+01 1.299314520e+01 2.647746787e+01 1.64 5.397647346e+01 1.703923155e+01 4.253352680e+01 5.404591122e+01 5.411760357e+01 1.431274499e+01 2.170167741e+01 4.570163807e+01 1.134445633e+01 2.375290518e+01 1.66 4.873620616e+01 1.436811561e+01 3.804395951e+01 4.883625175e+01 4.894086283e+01 1.269336927e+01 1.894822681e+01 4.098347411e+01 9.841496451e+00 2.127384654e+01 1.68 4.388511317e+01 1.195495520e+01 3.387348500e+01 4.400321015e+01 4.412999861e+01 1.119740407e+01 1.658367003e+01 3.662517901e+01 8.474686939e+00 1.900581291e+01 1.70 3.939621794e+01 9.781824602e+00 3.000620821e+01 3.951946678e+01 3.965695820e+01 9.817798582e+00 1.443358913e+01 3.259910298e+01 7.221029317e+00 1.691613075e+01 1.72 3.524021164e+01 7.937913211e+00 2.642181197e+01 3.535938056e+01 3.549712159e+01 8.549887476e+00 1.248291830e+01 2.888271201e+01 6.070178554e+00 1.497595526e+01 1.74 3.139265534e+01 6.321928782e+00 2.310825160e+01 3.150215904e+01 3.163084901e+01 7.386244189e+00 1.072051771e+01 2.545820301e+01 5.012319153e+00 1.316829989e+01 1.76 2.783554534e+01 4.885821988e+00 2.005491295e+01 2.793139730e+01 2.804222589e+01 6.320466971e+00 9.133036206e+00 2.231132041e+01 4.039975969e+00 1.148736476e+01 1.78 2.455648614e+01 3.635397822e+00 1.724965412e+01 2.463354336e+01 2.471779208e+01 5.345441924e+00 7.704914473e+00 1.942807981e+01 3.149197953e+00 9.930827334e+00 1.80 2.154328661e+01 2.541978843e+00 1.467764066e+01 2.159572527e+01 2.164676337e+01 4.452651890e+00 6.419911288e+00 1.679210587e+01 2.336945430e+00 8.494669599e+00 1.82 1.878304548e+01 1.591554992e+00 1.232516691e+01 1.880510187e+01 1.881947771e+01 3.633785383e+00 5.263059283e+00 1.438727797e+01 1.600108343e+00 7.171512696e+00 1.84 1.625931076e+01 7.697476835e-01 1.018018851e+01 1.624758905e+01 1.622534185e+01 2.881369227e+00 4.219736370e+00 1.219648258e+01 9.351758203e-01 5.949688101e+00 1.86 1.395088791e+01 4.276424970e-02 8.303064126e+00 1.390671013e+01 1.385191096e+01 2.190918454e+00 3.279006217e+00 1.020218529e+01 3.375438908e-01 4.817639296e+00 1.88 1.183726402e+01 -6.026724314e-01 6.672749746e+00 1.176566067e+01 1.168517277e+01 1.560624355e+00 2.431147129e+00 8.387075289e+00 -1.979867358e-01 3.765430434e+00 1.90 9.900968327e+00 -1.171988415e+00 5.216275642e+00 9.808651555e+00 9.710116614e+00 9.893576039e-01 1.665039558e+00 6.733906663e+00 -6.772699456e-01 2.786109289e+00 1.92 8.132018886e+00 -1.671508022e+00 3.926368963e+00 8.025662599e+00 7.915868219e+00 4.764565437e-01 9.694128400e-01 5.216240842e+00 -1.106803276e+00 1.880306119e+00 1.94 6.520913802e+00 -2.107932097e+00 2.792234693e+00 6.406752497e+00 6.291706098e+00 1.947307395e-02 3.338856607e-01 3.898932188e+00 -1.491354243e+00 1.049630619e+00 1.96 5.054449057e+00 -2.488433241e+00 1.802312700e+00 4.938407057e+00 4.823501664e+00 -3.837152018e-01 -2.533968808e-01 2.759356836e+00 -1.833629494e+00 2.970162647e-01 1.98 3.746525637e+00 -2.816530846e+00 9.519596304e-01 3.636442743e+00 3.528608645e+00 -7.275073830e-01 -7.910933185e-01 1.760604063e+00 -2.129312541e+00 -3.684585975e-01 2.00 2.631145692e+00 -3.093460492e+00 2.330393671e-01 2.530741989e+00 2.432806076e+00 -1.012224002e+00 -1.278386771e+00 8.924018475e-01 -2.376775081e+00 -9.474240843e-01 2.02 1.652017226e+00 -3.320216590e+00 -3.664822319e-01 1.566475336e+00 1.483015750e+00 -1.240385537e+00 -1.715163880e+00 1.227072354e-01 -2.576324447e+00 -1.443828270e+00 2.04 8.035699807e-01 -3.497380174e+00 -8.598816432e-01 7.372420484e-01 6.723002813e-01 -1.414716019e+00 -2.100327091e+00 -5.564410558e-01 -2.728949293e+00 -1.861288626e+00 2.06 7.429719957e-02 -3.627339824e+00 -1.263726733e+00 3.043584458e-02 -1.275231904e-02 -1.541098097e+00 -2.435124242e+00 -1.151328884e+00 -2.838046512e+00 -2.207082433e+00 2.08 -5.795412413e-01 -3.720391039e+00 -1.617445820e+00 -5.988565502e-01 -6.179576315e-01 -1.642994172e+00 -2.734518089e+00 -1.678415776e+00 -2.920128120e+00 -2.508313209e+00 2.10 -1.168600993e+00 -3.783181659e+00 -1.935322891e+00 -1.162339441e+00 -1.156045323e+00 -1.726481801e+00 -2.999810205e+00 -2.141835718e+00 -2.979996945e+00 -2.771889054e+00 2.12 -1.695597064e+00 -3.821531955e+00 -2.222990084e+00 -1.663884707e+00 -1.632172285e+00 -1.794326434e+00 -3.230444316e+00 -2.542748805e+00 -3.019911460e+00 -3.000098967e+00 2.14 -2.160709550e+00 -3.841263656e+00 -2.483934362e+00 -2.105484613e+00 -2.050259676e+00 -1.849463039e+00 -3.427790628e+00 -2.881971024e+00 -3.042255393e+00 -3.193844877e+00 2.16 -2.563209265e+00 -3.847888757e+00 -2.721218311e+00 -2.488425349e+00 -2.413641433e+00 -1.894805211e+00 -3.593567329e+00 -3.161328355e+00 -3.049418602e+00 -3.352648125e+00 2.18 -2.903753975e+00 -3.844632854e+00 -2.937929411e+00 -2.815008833e+00 -2.726263692e+00 -1.933205480e+00 -3.729442936e+00 -3.384559944e+00 -3.043568664e+00 -3.477147265e+00 2.20 -3.183975735e+00 -3.833304867e+00 -3.137755396e+00 -3.088211337e+00 -2.992446940e+00 -1.967428878e+00 -3.837171388e+00 -3.556622868e+00 -3.026491077e+00 -3.568972604e+00 2.22 -3.406772304e+00 -3.815926693e+00 -3.322453433e+00 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