# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Ti-C # implementation = 2009--Kim-H-K--Fe-Ti-C--LAMMPS--ipr2 # composition = CFe3 # 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 4.346944861e+02 nan nan 0.90 3.988587294e+02 nan nan 0.92 3.657798125e+02 nan nan 0.94 3.352547221e+02 nan nan 0.96 3.070950097e+02 4.300973873e+02 nan 0.98 2.811257450e+02 3.968570337e+02 4.781340788e+02 1.00 2.571845470e+02 3.660345456e+02 4.420253538e+02 1.02 2.351206886e+02 3.374599712e+02 4.084844530e+02 1.04 2.147942681e+02 3.109750823e+02 3.773354700e+02 1.06 1.960754406e+02 2.864325670e+02 3.484142116e+02 1.08 1.788437071e+02 2.636952792e+02 3.215674358e+02 1.10 1.629872537e+02 2.426355406e+02 2.966521389e+02 1.12 1.484023395e+02 2.231344909e+02 2.735348879e+02 1.14 1.349927279e+02 2.050814838e+02 2.520911953e+02 1.16 1.226691588e+02 1.883735250e+02 2.322049347e+02 1.18 1.113488568e+02 1.729147485e+02 2.137677926e+02 1.20 1.009550760e+02 1.586159299e+02 1.966787563e+02 1.22 9.141667456e+01 1.453940323e+02 1.808436341e+02 1.24 8.266772075e+01 1.331717842e+02 1.661746065e+02 1.26 7.464712501e+01 1.218772861e+02 1.525898065e+02 1.28 6.729829815e+01 1.114436441e+02 1.400129267e+02 1.30 6.056883305e+01 1.018086281e+02 1.283728514e+02 1.32 5.441020828e+01 9.291435369e+01 1.176033133e+02 1.34 4.877751212e+01 8.470698554e+01 1.076425718e+02 1.36 4.362918560e+01 7.713646094e+01 9.843311195e+01 1.38 3.892678325e+01 7.015623205e+01 8.992136393e+01 1.40 3.463475026e+01 6.372302539e+01 8.205743947e+01 1.42 3.072021512e+01 5.779661784e+01 7.479488628e+01 1.44 2.715279636e+01 5.233962770e+01 6.809045821e+01 1.46 2.390442283e+01 4.731731971e+01 6.190390047e+01 1.48 2.094916633e+01 4.269742333e+01 5.619774876e+01 1.50 1.826308584e+01 3.844996320e+01 5.093714161e+01 1.52 1.582408261e+01 3.454710105e+01 4.608964508e+01 1.54 1.361176528e+01 3.096298828e+01 4.162508893e+01 1.56 1.160732455e+01 2.767362842e+01 3.751541352e+01 1.58 9.793416465e+00 2.465674892e+01 3.373452684e+01 1.60 8.154054071e+00 2.189168153e+01 3.025817091e+01 1.62 6.674506563e+00 1.935925081e+01 2.706379708e+01 1.64 5.341205683e+00 1.704167018e+01 2.413044958e+01 1.66 4.141658712e+00 1.492244497e+01 2.143865673e+01 1.68 3.064367656e+00 1.298628203e+01 1.897032939e+01 1.70 2.098754233e+00 1.121900555e+01 1.670866615e+01 1.72 1.235090234e+00 9.607478495e+00 1.463806495e+01 1.74 4.644329129e-01 8.139529480e+00 1.274404043e+01 1.76 -2.214349551e-01 6.803884602e+00 1.101314693e+01 1.78 -8.300606784e-01 5.590103891e+00 9.432906569e+00 1.80 -1.368373177e+00 4.488522174e+00 7.991742213e+00 1.82 -1.842730738e+00 3.490193958e+00 6.678914903e+00 1.84 -2.258965280e+00 2.586842121e+00 5.484465528e+00 1.86 -2.622423337e+00 1.770810121e+00 4.399160407e+00 1.88 -2.938004009e+00 1.035017511e+00 3.414440556e+00 1.90 -3.210194096e+00 3.729185370e-01 2.522374405e+00 1.92 -3.443100585e+00 -2.215363778e-01 1.715613723e+00 1.94 -3.640480730e+00 -7.539365000e-01 9.873525243e-01 1.96 -3.805769849e+00 -1.229444132e+00 3.312887759e-01 1.98 -3.942107020e+00 -1.652825637e+00 -2.584112702e-01 2.00 -4.052358826e+00 -2.028480279e+00 -7.871463091e-01 2.02 -4.139141299e+00 -2.360467040e+00 -1.259910931e+00 2.04 -4.204840167e+00 -2.652529557e+00 -1.681324456e+00 2.06 -4.251629571e+00 -2.908119289e+00 -2.055657783e+00 2.08 -4.281489312e+00 -3.130417043e+00 -2.386858376e+00 2.10 -4.296220784e+00 -3.322352971e+00 -2.678573528e+00 2.12 -4.297461666e+00 -3.486625140e+00 -2.934172014e+00 2.14 -4.286699466e+00 -3.625716780e+00 -3.156764243e+00 2.16 -4.265284008e+00 -3.741912288e+00 -3.349221009e+00 2.18 -4.234438946e+00 -3.837312082e+00 -3.514190930e+00 2.20 -4.195272351e+00 -3.913846381e+00 -3.654116669e+00 2.22 -4.148786459e+00 -3.973287987e+00 -3.771250018e+00 2.24 -4.095886614e+00 -4.017264144e+00 -3.867665937e+00 2.26 -4.037389457e+00 -4.047267534e+00 -3.945275585e+00 2.28 -3.974030412e+00 -4.064666467e+00 -4.005838448e+00 2.30 -3.906470488e+00 -4.070714330e+00 -4.050973592e+00 2.32 -3.835302473e+00 -4.066558344e+00 -4.082170131e+00 2.34 -3.761056587e+00 -4.053247674e+00 -4.100796933e+00 2.36 -3.684205690e+00 -4.031740935e+00 -4.108111632e+00 2.38 -3.605171672e+00 -4.002913140e+00 -4.105268977e+00 2.40 -3.524328139e+00 -3.967562126e+00 -4.093328574e+00 2.42 -3.441995754e+00 -3.926414508e+00 -4.073262060e+00 2.44 -3.358469000e+00 -3.880131177e+00 -4.045959745e+00 2.46 -3.274001675e+00 -3.829312412e+00 -4.012236788e+00 2.48 -3.188815797e+00 -3.774508933e+00 -3.972838920e+00 2.50 -3.103105023e+00 -3.716239855e+00 -3.928447792e+00 2.52 -3.017037796e+00 -3.654886160e+00 -3.879685944e+00 2.54 -2.930759538e+00 -3.590871155e+00 -3.827121440e+00 2.56 -2.844394253e+00 -3.524566061e+00 -3.771272174e+00 2.58 -2.758057916e+00 -3.456295121e+00 -3.712609861e+00 2.60 -2.671843514e+00 -3.386348584e+00 -3.651563717e+00 2.62 -2.585855547e+00 -3.314985535e+00 -3.588523859e+00 2.64 -2.500928498e+00 -3.242436575e+00 -3.523844428e+00 2.66 -2.418025465e+00 -3.168906349e+00 -3.457846473e+00 2.68 -2.333016275e+00 -3.094575968e+00 -3.390820606e+00 2.70 -2.248385115e+00 -3.019605341e+00 -3.323029461e+00 2.72 -2.164298296e+00 -2.944135444e+00 -3.254710250e+00 2.74 -2.081008355e+00 -2.868290560e+00 -3.186151157e+00 2.76 -1.999344661e+00 -2.792180503e+00 -3.117876764e+00 2.78 -1.917832063e+00 -2.715902860e+00 -3.049419052e+00 2.80 -1.836536619e+00 -2.639545267e+00 -2.980879784e+00 2.82 -1.756233969e+00 -2.563187735e+00 -2.912680682e+00 2.84 -1.677047701e+00 -2.486905037e+00 -2.844943438e+00 2.86 -1.599116562e+00 -2.410769150e+00 -2.777775813e+00 2.88 -1.522594073e+00 -2.334851743e+00 -2.711272845e+00 2.90 -1.447647109e+00 -2.259285126e+00 -2.645517957e+00 2.92 -1.374453342e+00 -2.184620594e+00 -2.580583982e+00 2.94 -1.303197500e+00 -2.110703448e+00 -2.516534103e+00 2.96 -1.234066482e+00 -2.036328646e+00 -2.453422725e+00 2.98 -1.167243482e+00 -1.962620080e+00 -2.391296269e+00 3.00 -1.102901370e+00 -1.889694171e+00 -2.330193910e+00 3.02 -1.041195710e+00 -1.817679926e+00 -2.270148246e+00 3.04 -9.822578640e-01 -1.746718639e+00 -2.211185922e+00 3.06 -9.261886817e-01 -1.676962612e+00 -2.153328199e+00 3.08 -8.730532866e-01 -1.608572806e+00 -2.096591476e+00 3.10 -8.228774003e-01 -1.541715395e+00 -2.040987766e+00 3.12 -7.756455402e-01 -1.476557285e+00 -1.986525140e+00 3.14 -7.313012734e-01 -1.413260772e+00 -1.933208127e+00 3.16 -6.897495299e-01 -1.351977626e+00 -1.881038079e+00 3.18 -6.508608001e-01 -1.292842977e+00 -1.830013517e+00 3.20 -6.144768863e-01 -1.235969452e+00 -1.780130428e+00 3.22 -5.804177580e-01 -1.181442055e+00 -1.731382555e+00 3.24 -5.484889993e-01 -1.129314226e+00 -1.683761652e+00 3.26 -5.184893261e-01 -1.079605462e+00 -1.637257714e+00 3.28 -4.902176925e-01 -1.032300724e+00 -1.591859196e+00 3.30 -4.634795896e-01 -9.873517255e-01 -1.547553207e+00 3.32 -4.380922500e-01 -9.446799835e-01 -1.504325682e+00 3.34 -4.138885934e-01 -9.041814016e-01 -1.462136888e+00 3.36 -3.907198708e-01 -8.657319875e-01 -1.420480280e+00 3.38 -3.684570696e-01 -8.291942521e-01 -1.378295437e+00 3.40 -3.469912335e-01 -7.944238001e-01 -1.337812907e+00 3.42 -3.262329037e-01 -7.612756459e-01 -1.299755386e+00 3.44 -3.061109245e-01 -7.296098527e-01 -1.262683889e+00 3.46 -2.865708525e-01 -6.992961841e-01 -1.226579093e+00 3.48 -2.675731926e-01 -6.702175633e-01 -1.191421495e+00 3.50 -2.490916359e-01 -6.422722478e-01 -1.157191478e+00 3.52 -2.311114275e-01 -6.153747273e-01 -1.123869374e+00 3.54 -2.136279280e-01 -5.894554411e-01 -1.091435514e+00 3.56 -1.966453804e-01 -5.644594816e-01 -1.059870278e+00 3.58 -1.801758425e-01 -5.403445021e-01 -1.029154133e+00 3.60 -1.642382104e-01 -5.170780758e-01 -9.992676766e-01 3.62 -1.488572341e-01 -4.946347710e-01 -9.701916610e-01 3.64 -1.340624242e-01 -4.729932061e-01 -9.419070276e-01 3.66 -1.198867573e-01 -4.521333276e-01 -9.143949287e-01 3.68 -1.063651149e-01 -4.320341252e-01 -8.876367491e-01 3.70 -9.353243538e-02 -4.126719465e-01 -8.616141240e-01 3.72 -8.142160943e-02 -3.940195080e-01 -8.363089541e-01 3.74 -7.006121105e-02 -3.760456259e-01 -8.117034179e-01 3.76 -5.947321476e-02 -3.587156131e-01 -7.877799822e-01 3.78 -4.967089445e-02 -3.419922177e-01 -7.645214102e-01 3.80 -4.065712291e-02 -3.258369338e-01 -7.419107676e-01 3.82 -3.242327930e-02 -3.102114892e-01 -7.199314280e-01 3.84 -2.494868452e-02 -2.950793233e-01 -6.985670760e-01 3.86 -1.660746582e-02 -2.804069011e-01 -6.778017096e-01 3.88 6.969629684e-03 -2.661647544e-01 -6.576196423e-01 3.90 5.774331745e-02 -2.523281975e-01 -6.380055038e-01 3.92 -8.437620280e-02 -2.388777128e-01 -6.189442412e-01 3.94 -7.861280593e-02 -2.257990411e-01 -6.004211202e-01 3.96 -7.332297098e-02 -2.130830320e-01 -5.824217268e-01 3.98 -6.845250730e-02 -2.007253219e-01 -5.649319690e-01 4.00 -6.395116351e-02 -1.887258963e-01 -5.479380809e-01 4.02 -5.977389440e-02 -1.770885853e-01 -5.314266266e-01 4.04 -5.588153249e-02 -1.658205155e-01 -5.153845062e-01 4.06 -5.224092030e-02 -1.549315300e-01 -4.997989620e-01 4.08 -4.882460893e-02 -1.444523547e-01 -4.846575862e-01 4.10 -4.561025325e-02 -1.359550152e-01 -4.699483281e-01 4.12 -4.257983617e-02 -1.364267053e-01 -4.556594998e-01 4.14 -3.971883991e-02 -1.520841148e-01 -4.417797800e-01 4.16 -3.701545606e-02 -1.601668470e-01 -4.282982146e-01 4.18 -3.445989455e-02 -1.507759109e-01 -4.152042119e-01 4.20 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