# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2019--Byggmastar-J-Nagel-M-Albe-K-et-al--Fe-O # implementation = 2019--Byggmastar-J--Fe-O--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 2022-05-24 r Fe Fe Fe O O O 0.02 3.738315570e+05 1.255109296e+05 3.938035401e+04 0.04 1.564025700e+05 5.362473396e+04 1.712110740e+04 0.06 8.881335202e+04 3.100886280e+04 1.004317620e+04 0.08 5.747910662e+04 2.040356321e+04 6.689670786e+03 0.10 4.005993283e+04 1.444505083e+04 4.787550777e+03 0.12 2.929099905e+04 1.072397693e+04 3.589148432e+03 0.14 2.215033777e+04 8.231880988e+03 2.779691798e+03 0.16 1.717499226e+04 6.477828603e+03 2.205083431e+03 0.18 1.357851496e+04 5.196652891e+03 1.781675168e+03 0.20 1.090412928e+04 4.233717719e+03 1.460477757e+03 0.22 8.870256988e+03 3.493345728e+03 1.211069000e+03 0.24 7.294949618e+03 2.913483277e+03 1.013652987e+03 0.26 6.056087196e+03 2.452313139e+03 8.548477931e+02 0.28 5.069118966e+03 2.080750336e+03 7.253173704e+02 0.30 4.273978238e+03 1.778024293e+03 6.183750885e+02 0.32 3.627059907e+03 1.528967742e+03 5.291266426e+02 0.34 3.096122501e+03 1.322292715e+03 4.539258691e+02 0.36 2.656947566e+03 1.149459926e+03 3.900189277e+02 0.38 2.291091805e+03 1.003917123e+03 3.353053022e+02 0.40 1.984339366e+03 8.805737918e+02 2.881727499e+02 0.42 1.725614649e+03 7.754312982e+02 2.473794683e+02 0.44 1.506205090e+03 6.853176781e+02 2.119663153e+02 0.46 1.319196896e+03 6.076943603e+02 1.811881067e+02 0.48 1.159059724e+03 5.405132728e+02 1.544575013e+02 0.50 1.021337232e+03 4.821098302e+02 1.312984647e+02 0.52 9.024139755e+02 4.311218610e+02 1.113087807e+02 0.54 7.993380462e+02 3.864275450e+02 9.413224917e+01 0.56 7.096849219e+02 3.470974544e+02 7.944097380e+01 0.58 6.314520670e+02 3.123571772e+02 6.692690182e+01 0.60 5.629767250e+02 2.815579627e+02 5.630038674e+01 0.62 5.028713446e+02 2.541535110e+02 4.729277154e+01 0.64 4.499725228e+02 2.296815096e+02 3.966014574e+01 0.66 4.033003876e+02 2.077488765e+02 3.318627568e+01 0.68 3.620260990e+02 1.880199250e+02 2.768376404e+01 0.70 3.254457033e+02 1.702068569e+02 2.299335618e+01 0.72 2.929589895e+02 1.540621367e+02 1.898180914e+01 0.74 2.640523064e+02 1.393724012e+02 1.553890264e+01 0.76 2.382845328e+02 1.259536449e+02 1.257412085e+01 0.78 2.152755699e+02 1.136474693e+02 1.001339114e+01 0.80 1.946968618e+02 1.023182225e+02 7.796112502e+00 0.82 1.762635527e+02 9.185086728e+01 5.872582426e+00 0.84 1.597279736e+02 8.214940587e+01 4.201846610e+00 0.86 1.448742097e+02 7.313566968e+01 2.749946230e+00 0.88 1.315135537e+02 6.474824575e+01 1.488513896e+00 0.90 1.194806847e+02 5.694128619e+01 3.936618874e-01 0.92 1.086304463e+02 4.968294569e+01 -5.548919125e-01 0.94 9.883512021e+01 4.295324200e+01 -1.374508772e+00 0.96 8.998211033e+01 3.674124919e+01 -2.080165226e+00 0.98 8.197197015e+01 3.104170703e+01 -2.684873582e+00 1.00 7.471671611e+01 2.585132570e+01 -3.200013033e+00 1.02 6.813838133e+01 2.116522140e+01 -3.635591861e+00 1.04 6.216777151e+01 1.697397103e+01 -4.000456533e+00 1.06 5.674339159e+01 1.326169010e+01 -4.302459846e+00 1.08 5.181051703e+01 1.000533654e+01 -4.548597389e+00 1.10 4.732038806e+01 7.175191353e+00 -4.745119368e+00 1.12 4.322950880e+01 4.736249730e+00 -4.897623208e+00 1.14 3.949903595e+01 2.650135080e+00 -5.011131000e+00 1.16 3.609424456e+01 8.771401270e-01 -5.090154954e+00 1.18 3.298405992e+01 -6.219209607e-01 -5.138753242e+00 1.20 3.014064661e+01 -1.884243661e+00 -5.160578084e+00 1.22 2.753904717e+01 -2.944021214e+00 -5.158917513e+00 1.24 2.515686358e+01 -3.831871566e+00 -5.136731918e+00 1.26 2.297397628e+01 -4.574630360e+00 -5.096686249e+00 1.28 2.097229577e+01 -5.195415779e+00 -5.041178568e+00 1.30 1.913554280e+01 -5.713872810e+00 -4.972365486e+00 1.32 1.744905366e+01 -6.146518953e+00 -4.892184940e+00 1.34 1.589960739e+01 -6.507132382e+00 -4.802376658e+00 1.36 1.447527251e+01 -6.807142011e+00 -4.704500610e+00 1.38 1.316527072e+01 -7.055994343e+00 -4.599953688e+00 1.40 1.195985579e+01 -7.261483560e+00 -4.489984809e+00 1.42 1.085020582e+01 -7.430039445e+00 -4.375708626e+00 1.44 9.828327262e+00 -7.566972824e+00 -4.258117992e+00 1.46 8.886969503e+00 -7.676681259e+00 -4.138095292e+00 1.48 8.019548742e+00 -7.762819236e+00 -4.016422768e+00 1.50 7.220080120e+00 -7.828437597e+00 -3.893791922e+00 1.52 6.483117212e+00 -7.876096960e+00 -3.770812093e+00 1.54 5.803698035e+00 -7.907959486e+00 -3.648018269e+00 1.56 5.177296869e+00 -7.925862845e+00 -3.525878225e+00 1.58 4.599781234e+00 -7.931379698e+00 -3.404799016e+00 1.60 4.067373468e+00 -7.925865453e+00 -3.285132914e+00 1.62 3.576616378e+00 -7.910496612e+00 -3.167182808e+00 1.64 3.124342533e+00 -7.886301564e+00 -3.051207137e+00 1.66 2.707646794e+00 -7.854185341e+00 -2.937424378e+00 1.68 2.323861711e+00 -7.814949575e+00 -2.826017137e+00 1.70 1.970535491e+00 -7.769308618e+00 -2.717135875e+00 1.72 1.645412242e+00 -7.717902608e+00 -2.610902295e+00 1.74 1.346414243e+00 -7.661308104e+00 -2.507412427e+00 1.76 1.071626023e+00 -7.600046782e+00 -2.406739431e+00 1.78 8.192800485e-01 -7.534592581e+00 -2.308936139e+00 1.80 5.877438441e-01 -7.465377612e+00 -2.214037368e+00 1.82 3.755083872e-01 -7.392797071e+00 -2.122062018e+00 1.84 1.811776439e-01 -7.317213353e+00 -2.033014966e+00 1.86 3.459118388e-03 -7.238959525e+00 -1.946888788e+00 1.88 -1.588446908e-01 -7.158342274e+00 -1.863665315e+00 1.90 -3.068440254e-01 -7.075644433e+00 -1.783317037e+00 1.92 -4.415688788e-01 -6.991127156e+00 -1.695307706e+00 1.94 -5.639753605e-01 -6.905031816e+00 -1.591181027e+00 1.96 -6.749514804e-01 -6.817581660e+00 -1.474166218e+00 1.98 -7.753224147e-01 -6.728983276e+00 -1.347596779e+00 2.00 -8.658553046e-01 -6.639427888e+00 -1.214808383e+00 2.02 -9.472636374e-01 -6.549092523e+00 -1.079045821e+00 2.04 -1.020211250e+00 -6.458141053e+00 -9.433808581e-01 2.06 -1.085315994e+00 -6.366725142e+00 -8.106423599e-01 2.08 -1.143153092e+00 -6.274985107e+00 -6.833595493e-01 2.10 -1.194258224e+00 -6.183050701e+00 -5.637187987e-01 2.12 -1.239130355e+00 -6.091041834e+00 -4.535339255e-01 2.14 -1.278234344e+00 -5.999069235e+00 -3.542295743e-01 2.16 -1.312003341e+00 -5.907235063e+00 -2.668369295e-01 2.18 -1.340841002e+00 -5.815633477e+00 -1.920007256e-01 2.20 -1.365123534e+00 -5.724351155e+00 -1.299962930e-01 2.22 -1.385201581e+00 -5.633467786e+00 -8.075521816e-02 2.24 -1.401401971e+00 -5.543056526e+00 -4.389808478e-02 2.26 -1.414029336e+00 -5.453184419e+00 -1.877271363e-02 2.28 -1.423367614e+00 -5.363912798e+00 -4.496313293e-03 2.30 -1.429681432e+00 -5.275297649e+00 2.715106914e-10 2.32 -1.433217409e+00 -5.187389966e+00 0.000000000e+00 2.34 -1.434205345e+00 -5.100236068e+00 0.000000000e+00 2.36 -1.432859348e+00 -5.013877911e+00 0.000000000e+00 2.38 -1.429378864e+00 -4.928353367e+00 0.000000000e+00 2.40 -1.423949649e+00 -4.843696496e+00 0.000000000e+00 2.42 -1.416744667e+00 -4.759937795e+00 0.000000000e+00 2.44 -1.407924932e+00 -4.677104438e+00 0.000000000e+00 2.46 -1.397640289e+00 -4.595220492e+00 0.000000000e+00 2.48 -1.386030146e+00 -4.514307129e+00 0.000000000e+00 2.50 -1.373224154e+00 -4.434382822e+00 0.000000000e+00 2.52 -1.359342847e+00 -4.355463524e+00 0.000000000e+00 2.54 -1.344498234e+00 -4.277562845e+00 0.000000000e+00 2.56 -1.328794355e+00 -4.200692213e+00 0.000000000e+00 2.58 -1.312327802e+00 -4.124861024e+00 0.000000000e+00 2.60 -1.295188205e+00 -4.050076787e+00 0.000000000e+00 2.62 -1.277458683e+00 -3.976345258e+00 0.000000000e+00 2.64 -1.259216272e+00 -3.903670563e+00 0.000000000e+00 2.66 -1.240532323e+00 -3.832055322e+00 0.000000000e+00 2.68 -1.221472872e+00 -3.761500755e+00 0.000000000e+00 2.70 -1.202098986e+00 -3.692006786e+00 0.000000000e+00 2.72 -1.182467097e+00 -3.623572146e+00 0.000000000e+00 2.74 -1.162629297e+00 -3.556194460e+00 0.000000000e+00 2.76 -1.142633631e+00 -3.489870334e+00 0.000000000e+00 2.78 -1.122524362e+00 -3.424595436e+00 0.000000000e+00 2.80 -1.102342221e+00 -3.360364573e+00 0.000000000e+00 2.82 -1.082124641e+00 -3.297171761e+00 0.000000000e+00 2.84 -1.061905981e+00 -3.235010289e+00 0.000000000e+00 2.86 -1.041717725e+00 -3.173872786e+00 0.000000000e+00 2.88 -1.021588680e+00 -3.113751277e+00 0.000000000e+00 2.90 -1.001545155e+00 -3.054637235e+00 0.000000000e+00 2.92 -9.816111289e-01 -2.996521637e+00 0.000000000e+00 2.94 -9.618084103e-01 -2.939395009e+00 0.000000000e+00 2.96 -9.407026123e-01 -2.883247471e+00 0.000000000e+00 2.98 -9.099112327e-01 -2.828068778e+00 0.000000000e+00 3.00 -8.689538014e-01 -2.773848362e+00 0.000000000e+00 3.02 -8.190551066e-01 -2.690849816e+00 0.000000000e+00 3.04 -7.616191387e-01 -2.552898000e+00 0.000000000e+00 3.06 -6.981848489e-01 -2.366942222e+00 0.000000000e+00 3.08 -6.303803640e-01 -2.141768882e+00 0.000000000e+00 3.10 -5.598769540e-01 -1.887549131e+00 0.000000000e+00 3.12 -4.883439859e-01 -1.615343713e+00 0.000000000e+00 3.14 -4.174060107e-01 -1.336588213e+00 0.000000000e+00 3.16 -3.486030147e-01 -1.062581868e+00 0.000000000e+00 3.18 -2.833547285e-01 -8.040020491e-01 0.000000000e+00 3.20 -2.229297346e-01 -5.704645423e-01 0.000000000e+00 3.22 -1.684199518e-01 -3.701469643e-01 0.000000000e+00 3.24 -1.207208988e-01 -2.094892435e-01 0.000000000e+00 3.26 -8.051797118e-02 -9.298118095e-02 0.000000000e+00 3.28 -4.827879335e-02 -2.304293447e-02 0.000000000e+00 3.30 -2.425154559e-02 0.000000000e+00 0.000000000e+00 3.32 -8.469014487e-03 0.000000000e+00 0.000000000e+00 3.34 -7.579788781e-04 0.000000000e+00 0.000000000e+00 3.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.48 0.000000000e+00 0.000000000e+00 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