# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2018--Byggmastar-J-Hodille-E-A-Ferro-Y-Nordlund-K--Be-O # implementation = 2018--Byggmastar-J--Be-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 Be Be Be O O O 0.02 1.009189461e+04 1.996530916e+04 3.938035401e+04 0.04 4.470264687e+03 8.764024998e+03 1.712110740e+04 0.06 2.664948081e+03 5.184444279e+03 1.004317620e+04 0.08 1.801059854e+03 3.480069456e+03 6.689670786e+03 0.10 1.306525083e+03 2.508989350e+03 4.787550777e+03 0.12 9.923353975e+02 1.894724869e+03 3.589148432e+03 0.14 7.784953447e+02 1.478346628e+03 2.779691798e+03 0.16 6.256265804e+02 1.181835468e+03 2.205083431e+03 0.18 5.122411924e+02 9.627320814e+02 1.781675168e+03 0.20 4.256955964e+02 7.961145824e+02 1.460477757e+03 0.22 3.581065854e+02 6.664779367e+02 1.211069000e+03 0.24 3.043270042e+02 5.637174629e+02 1.013652987e+03 0.26 2.608669797e+02 4.809931759e+02 8.548477931e+02 0.28 2.252847096e+02 4.135262909e+02 7.253173704e+02 0.30 1.958256133e+02 3.578877377e+02 6.183750885e+02 0.32 1.711998511e+02 3.115602104e+02 5.291266426e+02 0.34 1.504403695e+02 2.726590903e+02 4.539258691e+02 0.36 1.328095922e+02 2.397491734e+02 3.900189277e+02 0.38 1.177364643e+02 2.117210862e+02 3.353053022e+02 0.40 1.047729834e+02 1.877059690e+02 2.881727499e+02 0.42 9.356356220e+01 1.670153286e+02 2.473794683e+02 0.44 8.382303274e+01 1.490978231e+02 2.119663153e+02 0.46 7.532059228e+01 1.335076725e+02 1.811881067e+02 0.48 6.786791159e+01 1.198811946e+02 1.544575013e+02 0.50 6.131020870e+01 1.079191129e+02 1.312984647e+02 0.52 5.551946927e+01 9.737302363e+01 1.113087807e+02 0.54 5.038924268e+01 8.803489722e+01 9.413224917e+01 0.56 4.583060922e+01 7.972882645e+01 7.944097380e+01 0.58 4.176902500e+01 7.230446839e+01 6.692690182e+01 0.60 3.814182690e+01 6.563180725e+01 5.630038674e+01 0.62 3.489622869e+01 5.959701447e+01 4.729277154e+01 0.64 3.198767108e+01 5.409931829e+01 3.966014574e+01 0.66 2.937840704e+01 4.904892285e+01 3.318627568e+01 0.68 2.703621909e+01 4.436611843e+01 2.768376404e+01 0.70 2.493318669e+01 3.998174662e+01 2.299335618e+01 0.72 2.304446592e+01 3.583903829e+01 1.898180914e+01 0.74 2.134712019e+01 3.189644187e+01 1.553890264e+01 0.76 1.981914221e+01 2.813042915e+01 1.257412085e+01 0.78 1.843888437e+01 2.453668614e+01 1.001339114e+01 0.80 1.718508924e+01 2.112810057e+01 7.796112502e+00 0.82 1.603753425e+01 1.792897250e+01 5.872582426e+00 0.84 1.497803773e+01 1.496663657e+01 4.201846610e+00 0.86 1.399139297e+01 1.226311357e+01 2.749946230e+00 0.88 1.306584653e+01 9.829431257e+00 1.488513896e+00 0.90 1.219298495e+01 7.663857198e+00 3.936618874e-01 0.92 1.136716094e+01 5.753529613e+00 -5.548919125e-01 0.94 1.058471987e+01 4.077943226e+00 -1.374508772e+00 0.96 9.843260973e+00 2.612729113e+00 -2.080165226e+00 0.98 9.141062962e+00 1.332744672e+00 -2.684873582e+00 1.00 8.476703536e+00 2.141310181e-01 -3.200013033e+00 1.02 7.848843063e+00 -7.645830567e-01 -3.635591861e+00 1.04 7.256123309e+00 -1.622077383e+00 -4.000456533e+00 1.06 6.697135691e+00 -2.374271408e+00 -4.302459846e+00 1.08 6.170425677e+00 -3.034581921e+00 -4.548597389e+00 1.10 5.674512254e+00 -3.614269758e+00 -4.745119368e+00 1.12 5.207910779e+00 -4.122795638e+00 -4.897623208e+00 1.14 4.769153576e+00 -4.568145099e+00 -5.011131000e+00 1.16 4.356806209e+00 -4.957106873e+00 -5.090154954e+00 1.18 3.969479164e+00 -5.295502341e+00 -5.138753242e+00 1.20 3.605835482e+00 -5.588370140e+00 -5.160578084e+00 1.22 3.264595177e+00 -5.840112518e+00 -5.158917513e+00 1.24 2.944537229e+00 -6.054610338e+00 -5.136731918e+00 1.26 2.644499855e+00 -6.235313148e+00 -5.096686249e+00 1.28 2.363379615e+00 -6.385309679e+00 -5.041178568e+00 1.30 2.100129756e+00 -6.507383231e+00 -4.972365486e+00 1.32 1.853758098e+00 -6.604055415e+00 -4.892184940e+00 1.34 1.623324677e+00 -6.677620985e+00 -4.802376658e+00 1.36 1.407939277e+00 -6.730175856e+00 -4.704500610e+00 1.38 1.206758954e+00 -6.763639908e+00 -4.599953688e+00 1.40 1.018985607e+00 -6.779775772e+00 -4.489984809e+00 1.42 8.438636249e-01 -6.780204529e+00 -4.375708626e+00 1.44 6.806776434e-01 -6.766418999e+00 -4.258117992e+00 1.46 5.287504064e-01 -6.739795147e+00 -4.138095292e+00 1.48 3.874407416e-01 -6.701601996e+00 -4.016422768e+00 1.50 2.561416461e-01 -6.653010334e+00 -3.893791922e+00 1.52 1.342784788e-01 -6.595100459e+00 -3.770812093e+00 1.54 2.130725350e-02 -6.528869115e+00 -3.648018269e+00 1.56 -8.328697254e-02 -6.455235759e+00 -3.525878225e+00 1.58 -1.799916210e-01 -6.375048260e+00 -3.404799016e+00 1.60 -2.692680311e-01 -6.289088111e+00 -3.285132914e+00 1.62 -3.515528197e-01 -6.198075212e+00 -3.167182808e+00 1.64 -4.272591684e-01 -6.102672283e+00 -3.051207137e+00 1.66 -4.967780419e-01 -6.003488936e+00 -2.937424378e+00 1.68 -5.604793413e-01 -5.901085453e+00 -2.826017137e+00 1.70 -6.187129978e-01 -5.795976290e+00 -2.717135875e+00 1.72 -6.718100081e-01 -5.688633330e+00 -2.610902295e+00 1.74 -7.200834172e-01 -5.579488915e+00 -2.507412427e+00 1.76 -7.638292493e-01 -5.468938659e+00 -2.406739431e+00 1.78 -8.033273919e-01 -5.357344082e+00 -2.308936139e+00 1.80 -8.388424335e-01 -5.245035049e+00 -2.214037368e+00 1.82 -8.706244591e-01 -5.132312058e+00 -2.122062018e+00 1.84 -8.989098047e-01 -5.019448359e+00 -2.033014966e+00 1.86 -9.239217733e-01 -4.906691943e+00 -1.946888788e+00 1.88 -9.458713148e-01 -4.794267389e+00 -1.863665315e+00 1.90 -9.649576703e-01 -4.682377584e+00 -1.783317037e+00 1.92 -9.813689848e-01 -4.571205335e+00 -1.695307706e+00 1.94 -9.952828878e-01 -4.460914865e+00 -1.591181027e+00 1.96 -1.006867044e+00 -4.351653207e+00 -1.474166218e+00 1.98 -1.016279679e+00 -4.243551510e+00 -1.347596779e+00 2.00 -1.023670071e+00 -4.136726249e+00 -1.214808383e+00 2.02 -1.029179027e+00 -4.031280353e+00 -1.079045821e+00 2.04 -1.032939328e+00 -3.927304263e+00 -9.433808581e-01 2.06 -1.035076151e+00 -3.824876904e+00 -8.106423599e-01 2.08 -1.035707476e+00 -3.724066603e+00 -6.833595493e-01 2.10 -1.034944466e+00 -3.624931934e+00 -5.637187987e-01 2.12 -1.032891827e+00 -3.527522511e+00 -4.535339255e-01 2.14 -1.029648156e+00 -3.431879721e+00 -3.542295743e-01 2.16 -1.025306265e+00 -3.338037405e+00 -2.668369295e-01 2.18 -1.019953492e+00 -3.246022496e+00 -1.920007256e-01 2.20 -1.013671993e+00 -3.155855608e+00 -1.299962930e-01 2.22 -1.006539020e+00 -3.067551583e+00 -8.075521816e-02 2.24 -9.986271874e-01 -2.981119999e+00 -4.389808478e-02 2.26 -9.900047228e-01 -2.896565644e+00 -1.877271363e-02 2.28 -9.807357016e-01 -2.813888953e+00 -4.496313293e-03 2.30 -9.708802750e-01 -2.733086414e+00 2.715106914e-10 2.32 -9.604948824e-01 -2.637812443e+00 0.000000000e+00 2.34 -9.496324549e-01 -2.514006791e+00 0.000000000e+00 2.36 -9.383426070e-01 -2.365495130e+00 0.000000000e+00 2.38 -9.266718185e-01 -2.196535294e+00 0.000000000e+00 2.40 -9.090330943e-01 -2.011681878e+00 0.000000000e+00 2.42 -8.723915549e-01 -1.815651148e+00 0.000000000e+00 2.44 -8.180200834e-01 -1.613189811e+00 0.000000000e+00 2.46 -7.485736435e-01 -1.408950864e+00 0.000000000e+00 2.48 -6.673089135e-01 -1.207379332e+00 0.000000000e+00 2.50 -5.779155787e-01 -1.012610292e+00 0.000000000e+00 2.52 -4.843331556e-01 -8.283810900e-01 0.000000000e+00 2.54 -3.905625329e-01 -6.579591606e-01 0.000000000e+00 2.56 -3.004812889e-01 -5.040863704e-01 0.000000000e+00 2.58 -2.176712987e-01 -3.689403061e-01 0.000000000e+00 2.60 -1.452662135e-01 -2.541124624e-01 0.000000000e+00 2.62 -8.582514855e-02 -1.606028436e-01 0.000000000e+00 2.64 -4.123742706e-02 -8.883009735e-02 0.000000000e+00 2.66 -1.266157213e-02 -3.865594848e-02 0.000000000e+00 2.68 -5.000125336e-04 -9.422408387e-03 0.000000000e+00 2.70 0.000000000e+00 8.192314155e-14 0.000000000e+00 2.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.00 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.12 0.000000000e+00 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0.000000000e+00 0.000000000e+00 0.000000000e+00 3.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.00 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.24 0.000000000e+00 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