# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2022--Bonny-G-Bakaev-A-Terentyev-D--Fe-C-Cr # implementation = 2022--Bonny-G--Fe-C-Cr--LAMMPS--ipr1 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2024-01-04 r Cr Cr Cr Fe C C Fe Fe C Cr C Fe 0.02 3.423624347e+05 3.699774207e+05 -3.074342640e+06 3.998554687e+05 -2.205509221e+06 -3.904924671e+06 0.04 1.445601061e+05 1.559191087e+05 -3.074342640e+06 1.681921621e+05 -2.205509329e+06 -3.904931327e+06 0.06 8.278503335e+04 8.914735140e+04 -3.074342640e+06 9.601369759e+04 -2.205509435e+06 -3.904937822e+06 0.08 5.401183560e+04 5.808107146e+04 -3.074342640e+06 6.246805329e+04 -2.205509539e+06 -3.904944157e+06 0.10 3.794235273e+04 4.074801360e+04 -3.074342640e+06 4.376973364e+04 -2.205509642e+06 -3.904950334e+06 0.12 2.796147140e+04 2.999212097e+04 -3.074342640e+06 3.217704850e+04 -2.205509743e+06 -3.904956355e+06 0.14 2.131148911e+04 2.283208661e+04 -3.074342640e+06 2.446671011e+04 -2.205509841e+06 -3.904962223e+06 0.16 1.665473338e+04 1.782257799e+04 -3.074342640e+06 1.907690955e+04 -2.205509938e+06 -3.904967939e+06 0.18 1.327084581e+04 1.418561379e+04 -3.074342640e+06 1.516733695e+04 -2.205510034e+06 -3.904973506e+06 0.20 1.074076198e+04 1.146877815e+04 -3.074342640e+06 1.224950842e+04 -2.205510127e+06 -3.904978925e+06 0.22 8.805737264e+03 9.392828601e+03 -3.074342640e+06 1.002201914e+04 -2.205510219e+06 -3.904984198e+06 0.24 7.298288193e+03 7.777075142e+03 -3.074342640e+06 8.289904525e+03 -2.205510309e+06 -3.904989328e+06 0.26 6.105782586e+03 6.500049903e+03 -3.074342640e+06 6.922150158e+03 -2.205510397e+06 -3.904994316e+06 0.28 5.150062398e+03 5.477499888e+03 -3.074342640e+06 5.827920864e+03 -2.205510483e+06 -3.904999165e+06 0.30 4.375459176e+03 4.649445214e+03 -3.074342640e+06 4.942583209e+03 -2.205510568e+06 -3.905003876e+06 0.32 3.741443655e+03 3.972242115e+03 -3.074342640e+06 4.219133802e+03 -2.205510651e+06 -3.905008451e+06 0.34 3.217953105e+03 3.413537647e+03 -3.074342640e+06 3.622750806e+03 -2.205510733e+06 -3.905012893e+06 0.36 2.782327902e+03 2.948962155e+03 -3.074342640e+06 3.127222344e+03 -2.205510813e+06 -3.905017203e+06 0.38 2.417248734e+03 2.559902370e+03 -3.074342640e+06 2.712542083e+03 -2.205510891e+06 -3.905021384e+06 0.40 2.109314952e+03 2.231966908e+03 -3.074342640e+06 2.363252734e+03 -2.205510968e+06 -3.905025437e+06 0.42 1.848044687e+03 1.953907277e+03 -3.074342640e+06 2.067281552e+03 -2.205511043e+06 -3.905029365e+06 0.44 1.625158941e+03 1.716845571e+03 -3.074342640e+06 1.815107113e+03 -2.205511116e+06 -3.905033168e+06 0.46 1.434060873e+03 1.513712947e+03 -3.074342640e+06 1.599153725e+03 -2.205511188e+06 -3.905036851e+06 0.48 1.269451719e+03 1.338835641e+03 -3.074342640e+06 1.413345171e+03 -2.205511258e+06 -3.905040414e+06 0.50 1.127043951e+03 1.187625931e+03 -3.072024367e+06 1.252771751e+03 -2.203848213e+06 -3.902099128e+06 0.52 1.003344630e+03 1.056348877e+03 -2.938598756e+06 1.113439092e+03 -2.108129636e+06 -3.732621760e+06 0.54 8.954901155e+02 9.419444474e+02 -2.809830747e+06 9.920767366e+02 -2.015752389e+06 -3.569060486e+06 0.56 8.011187998e+02 8.418906524e+02 -2.686103958e+06 8.859909349e+02 -1.926991678e+06 -3.411902590e+06 0.58 7.182722799e+02 7.540973359e+02 -2.567244815e+06 7.929504930e+02 -1.841722983e+06 -3.260927596e+06 0.60 6.453180285e+02 6.768231202e+02 -2.453084893e+06 7.110975610e+02 -1.759825477e+06 -3.115921567e+06 0.62 5.808884478e+02 6.086099933e+02 -2.343460787e+06 6.388774197e+02 -1.681181933e+06 -2.976676945e+06 0.64 5.238325177e+02 5.482314480e+02 -2.238213987e+06 5.749828496e+02 -1.605678638e+06 -2.842992389e+06 0.66 4.731771976e+02 4.946511101e+02 -2.137190758e+06 5.183097807e+02 -1.533205303e+06 -2.714672620e+06 0.68 4.280964337e+02 4.469895409e+02 -2.040242014e+06 4.679217282e+02 -1.463654975e+06 -2.591528269e+06 0.70 3.878861385e+02 4.044974526e+02 -1.947223206e+06 4.230211166e+02 -1.396923956e+06 -2.473375728e+06 0.72 3.519438849e+02 3.665339859e+02 -1.857994201e+06 3.829260379e+02 -1.332911715e+06 -2.360036999e+06 0.74 3.197523473e+02 3.325490054e+02 -1.772419175e+06 3.470513188e+02 -1.271520813e+06 -2.251339556e+06 0.76 2.908657332e+02 3.020686012e+02 -1.690366497e+06 3.148930276e+02 -1.212656818e+06 -2.147116199e+06 0.78 2.648986168e+02 2.746831639e+02 -1.611708621e+06 2.860157351e+02 -1.156228231e+06 -2.047204919e+06 0.80 2.415167090e+02 2.500375320e+02 -1.536321984e+06 2.600419980e+02 -1.102146407e+06 -1.951448765e+06 0.82 2.204291971e+02 2.278228196e+02 -1.464086896e+06 2.366436372e+02 -1.050325482e+06 -1.859695705e+06 0.84 2.013823616e+02 2.077696088e+02 -1.394887443e+06 2.155344783e+02 -1.000682300e+06 -1.771798505e+06 0.86 1.841542372e+02 1.896422590e+02 -1.328611385e+06 1.964642843e+02 -9.531363415e+05 -1.687614596e+06 0.88 1.685501305e+02 1.732341306e+02 -1.265150058e+06 1.792136658e+02 -9.076096507e+05 -1.607005952e+06 0.90 1.543988431e+02 1.583635622e+02 -1.204398280e+06 1.635897958e+02 -8.640267711e+05 -1.529838971e+06 0.92 1.415494794e+02 1.448704713e+02 -1.146254256e+06 1.494227895e+02 -8.223146759e+05 -1.455984351e+06 0.94 1.298687377e+02 1.326134709e+02 -1.090619489e+06 1.365626352e+02 -7.824027034e+05 -1.385316982e+06 0.96 1.192386055e+02 1.214674170e+02 -1.037398687e+06 1.248765838e+02 -7.442224924e+05 -1.317715823e+06 0.98 1.095543920e+02 1.113213149e+02 -9.864996780e+05 1.142469213e+02 -7.077079195e+05 -1.253063797e+06 1.00 1.006929805e+02 1.020558456e+02 -9.378333251e+05 1.045690579e+02 -6.727950376e+05 -1.191247681e+06 1.02 9.256392519e+01 9.350060310e+01 -8.913134399e+05 9.567345735e+01 -6.394220164e+05 -1.132157999e+06 1.04 8.514503616e+01 8.556497109e+01 -8.468567031e+05 8.742756807e+01 -6.075290830e+05 -1.075688918e+06 1.06 7.832788371e+01 7.818651466e+01 -8.043825835e+05 7.979222358e+01 -5.770584648e+05 -1.021738148e+06 1.08 7.205971394e+01 7.133703451e+01 -7.638132599e+05 7.272970969e+01 -5.479543336e+05 -9.702068409e+05 1.10 6.629283534e+01 6.498841858e+01 -7.250735450e+05 6.620382707e+01 -5.201627505e+05 -9.209994927e+05 1.12 6.098409465e+01 5.911284779e+01 -6.880908103e+05 6.017993048e+01 -4.936316123e+05 -8.740238512e+05 1.14 5.609441068e+01 5.368297305e+01 -6.527949132e+05 5.462495193e+01 -4.683105991e+05 -8.291908214e+05 1.16 5.158835906e+01 4.867206520e+01 -6.191181258e+05 4.950740946e+01 -4.441511235e+05 -7.864143756e+05 1.18 4.743380210e+01 4.405413983e+01 -5.869950650e+05 4.479740327e+01 -4.211062800e+05 -7.456114645e+05 1.20 4.360155860e+01 3.980405876e+01 -5.563626245e+05 4.046660098e+01 -3.991307967e+05 -7.067019310e+05 1.22 4.006510898e+01 3.589761033e+01 -5.271599087e+05 3.648821339e+01 -3.781809875e+05 -6.696084256e+05 1.24 3.680033167e+01 3.231157040e+01 -4.993281672e+05 3.283696222e+01 -3.582147051e+05 -6.342563242e+05 1.26 3.378526742e+01 2.902374606e+01 -4.728107316e+05 2.948904117e+01 -3.391912962e+05 -6.005736472e+05 1.28 3.099990816e+01 2.601300402e+01 -4.475529541e+05 2.642207159e+01 -3.210715568e+05 -5.684909813e+05 1.30 2.842600791e+01 2.325928548e+01 -4.235021464e+05 2.361505361e+01 -3.038176885e+05 -5.379414026e+05 1.32 2.604691320e+01 2.074360924e+01 -4.006075212e+05 2.104831402e+01 -2.873932571e+05 -5.088604018e+05 1.34 2.384741084e+01 1.844806476e+01 -3.788201345e+05 1.870345160e+01 -2.717631505e+05 -4.811858109e+05 1.36 2.181359122e+01 1.635579662e+01 -3.580928298e+05 1.656328075e+01 -2.568935388e+05 -4.548577325e+05 1.38 1.993272549e+01 1.445098180e+01 -3.383801830e+05 1.461177414e+01 -2.427518352e+05 -4.298184696e+05 1.40 1.819315504e+01 1.271880124e+01 -3.196384490e+05 1.283400495e+01 -2.293066572e+05 -4.060124583e+05 1.42 1.658419202e+01 1.114540652e+01 -3.018255100e+05 1.121608923e+01 -2.165277899e+05 -3.833862013e+05 1.44 1.509602978e+01 9.717883057e+00 -2.849008246e+05 9.745128871e+00 -2.043861490e+05 -3.618882039e+05 1.46 1.371966216e+01 8.424210465e+00 -2.688253779e+05 8.409155568e+00 -1.928537457e+05 -3.414689104e+05 1.48 1.244681060e+01 7.253221116e+00 -2.535616340e+05 7.197076002e+00 -1.819036518e+05 -3.220806436e+05 1.50 1.126985855e+01 6.194557440e+00 -2.390734884e+05 6.098618626e+00 -1.715099664e+05 -3.036775446e+05 1.52 1.018179203e+01 5.238628701e+00 -2.253262223e+05 5.104282188e+00 -1.616477824e+05 -2.862155150e+05 1.54 9.176146111e+00 4.376567699e+00 -2.122864584e+05 4.205286172e+00 -1.522931551e+05 -2.696521597e+05 1.56 8.246956441e+00 3.600187894e+00 -1.999221166e+05 3.393523281e+00 -1.434230706e+05 -2.539467321e+05 1.58 7.388715427e+00 2.901941275e+00 -1.882023728e+05 2.661514040e+00 -1.350154158e+05 -2.390600802e+05 1.60 6.596332601e+00 2.274877307e+00 -1.770976164e+05 2.002363583e+00 -1.270489484e+05 -2.249545939e+05 1.62 5.865098729e+00 1.712603171e+00 -1.665794114e+05 1.409720640e+00 -1.195032685e+05 -2.115941535e+05 1.64 5.190653316e+00 1.209245502e+00 -1.566204564e+05 8.777387312e-01 -1.123587903e+05 -1.989440810e+05 1.66 4.568955166e+00 7.594137533e-01 -1.471945471e+05 4.010395605e-01 -1.055967151e+05 -1.869710916e+05 1.68 3.996255701e+00 3.581652907e-01 -1.382765390e+05 -2.532144343e-02 -9.919900439e+04 -1.756432468e+05 1.70 3.469074779e+00 9.722764948e-04 -1.298423117e+05 -4.058874652e-01 -9.314835442e+04 -1.649299083e+05 1.72 2.984178765e+00 -3.163096167e-01 -1.218687338e+05 -7.448305877e-01 -8.742817084e+04 -1.548016941e+05 1.74 2.538560644e+00 -5.974706570e-01 -1.143336289e+05 -1.045980086e+00 -8.202254440e+04 -1.452304352e+05 1.76 2.129421982e+00 -8.459746802e-01 -1.072157421e+05 -1.312848806e+00 -7.691622716e+04 -1.361891336e+05 1.78 1.754156570e+00 -1.064984921e+00 -1.004947086e+05 -1.548657696e+00 -7.209460945e+04 -1.276519214e+05 1.80 1.410335572e+00 -1.257388090e+00 -9.415102166e+04 -1.756358585e+00 -6.754369738e+04 -1.195940209e+05 1.82 1.095694068e+00 -1.425816757e+00 -8.816600288e+04 -1.938655277e+00 -6.325009112e+04 -1.119917064e+05 1.84 8.081188372e-01 -1.572670088e+00 -8.252177220e+04 -2.098023052e+00 -5.920096369e+04 -1.048222664e+05 1.86 5.456372820e-01 -1.700133023e+00 -7.720121945e+04 -2.236726661e+00 -5.538404040e+04 -9.806396729e+04 1.88 3.064073803e-01 -1.810193953e+00 -7.218797653e+04 -2.356836887e+00 -5.178757888e+04 -9.169601803e+04 1.90 8.870857910e-02 -1.904660981e+00 -6.746639029e+04 -2.460245764e+00 -4.840034970e+04 -8.569853581e+04 1.92 -1.090664641e-01 -1.985176841e+00 -6.302149639e+04 -2.548680536e+00 -4.521161755e+04 -8.005251268e+04 1.94 -2.884193659e-01 -2.053232552e+00 -5.883899379e+04 -2.623716428e+00 -4.221112298e+04 -7.473978328e+04 1.96 -4.507528017e-01 -2.110179896e+00 -5.490522008e+04 -2.686788311e+00 -3.938906468e+04 -6.974299344e+04 1.98 -5.973766557e-01 -2.157242785e+00 -5.120712752e+04 -2.739201344e+00 -3.673608230e+04 -6.504556975e+04 2.00 -7.295135981e-01 -2.195527600e+00 -4.773225980e+04 -2.782140654e+00 -3.424323978e+04 -6.063169006e+04 2.02 -8.483041439e-01 -2.226032583e+00 -4.446872955e+04 -2.816680135e+00 -3.190200921e+04 -5.648625487e+04 2.04 -9.548112481e-01 -2.249656348e+00 -4.140519645e+04 -2.843790438e+00 -2.970425514e+04 -5.259485962e+04 2.06 -1.047043547e+00 -2.270633559e+00 -3.853084614e+04 -2.864979857e+00 -2.764221942e+04 -4.894376776e+04 2.08 -1.134071411e+00 -2.285864776e+00 -3.583536969e+04 -2.884381315e+00 -2.570850649e+04 -4.551988481e+04 2.10 -1.212841337e+00 -2.298960406e+00 -3.330894375e+04 -2.902206789e+00 -2.389606915e+04 -4.231073304e+04 2.12 -1.283791556e+00 -2.310041900e+00 -3.094221134e+04 -2.917972255e+00 -2.219819477e+04 -3.930442715e+04 2.14 -1.347355420e+00 -2.319222526e+00 -2.872626324e+04 -2.931182424e+00 -2.060849194e+04 -3.648965056e+04 2.16 -1.403960808e+00 -2.326606637e+00 -2.665261997e+04 -2.941329840e+00 -1.912087751e+04 -3.385563257e+04 2.18 -1.454029572e+00 -2.332288997e+00 -2.471321437e+04 -2.947894048e+00 -1.772956416e+04 -3.139212622e+04 2.20 -1.497977023e+00 -2.336354153e+00 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