# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 1997--Broughton-J-Q-Meli-C-A-Vashishta-P-Kalia-R-K--Si-O # implementation = 1997--Broughton-J-Q--Si-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 O O O Si Si Si 0.02 1.096718418e+14 6.039648431e+16 7.568359375e+17 0.04 8.568094667e+11 1.179618794e+14 3.695487976e+14 0.06 5.014677348e+10 3.068458492e+12 4.272361020e+12 0.08 6.693713543e+09 2.303940507e+11 1.804437489e+11 0.10 1.403748615e+09 3.092289714e+10 1.550000009e+10 0.12 3.917502409e+08 5.993035345e+09 2.086113850e+09 0.14 1.331576398e+08 1.496654817e+09 3.827572046e+08 0.16 5.228798035e+07 4.499735323e+08 8.810735154e+07 0.18 2.292493342e+07 1.558843743e+08 2.411764912e+07 0.20 1.096411089e+07 6.039028988e+07 7.568400540e+06 0.22 5.625818981e+06 2.560980336e+07 2.652700908e+06 0.24 3.059284148e+06 1.170229630e+07 1.018643989e+06 0.26 1.746752812e+06 5.693238203e+06 4.223345783e+05 0.28 1.039625697e+06 2.921634717e+06 1.869215875e+05 0.30 6.413045909e+05 1.569866282e+06 8.752428794e+04 0.32 4.081167416e+05 8.779743738e+05 4.304562562e+04 0.34 2.669278462e+05 5.085869276e+05 2.210613288e+04 0.36 1.788675249e+05 3.039178826e+05 1.179757470e+04 0.38 1.224776877e+05 1.867161078e+05 6.517093974e+03 0.40 8.550778649e+04 1.175962200e+05 3.714426893e+03 0.42 6.075110976e+04 7.573963434e+04 2.178560007e+03 0.44 4.385249560e+04 4.977946935e+04 1.312173083e+03 0.46 3.211531628e+04 3.332528100e+04 8.103735161e+02 0.48 2.383266452e+04 2.268781533e+04 5.126214994e+02 0.50 1.790217833e+04 1.568514590e+04 3.319576603e+02 0.52 1.359871232e+04 1.099797525e+04 2.200422627e+02 0.54 1.043712983e+04 7.812231515e+03 1.493563301e+02 0.56 8.087768870e+03 5.616105106e+03 1.038860178e+02 0.58 6.323364807e+03 4.082205556e+03 7.412128013e+01 0.60 4.985135921e+03 2.997724619e+03 5.430690426e+01 0.62 3.960758911e+03 2.222256281e+03 4.089827151e+01 0.64 3.169848598e+03 1.661867760e+03 3.167613860e+01 0.66 2.554249516e+03 1.252896335e+03 2.522953165e+01 0.68 2.071458981e+03 9.516673672e+02 2.064830544e+01 0.70 1.690116449e+03 7.278753174e+02 1.733731614e+01 0.72 1.386874097e+03 5.602650221e+02 1.490234823e+01 0.74 1.144201991e+03 4.337779265e+02 1.307906155e+01 0.76 9.488329248e+02 3.376437324e+02 1.168812269e+01 0.78 7.906498154e+02 2.640898276e+02 1.060650171e+01 0.80 6.618824350e+02 2.074591852e+02 9.748883514e+00 0.82 5.565224417e+02 1.636013617e+02 9.055488920e+00 0.84 4.698938874e+02 1.294480179e+02 8.484006634e+00 0.86 3.983354198e+02 1.027143707e+02 8.004192124e+00 0.88 3.389633870e+02 8.168740387e+01 7.594215463e+00 0.90 2.894940049e+02 6.507439548e+01 7.238168072e+00 0.92 2.481089640e+02 5.189373784e+01 6.924344973e+00 0.94 2.133532130e+02 4.139565703e+01 6.644050915e+00 0.96 1.840567403e+02 3.300423510e+01 6.390763563e+00 0.98 1.592743682e+02 2.627472402e+01 6.159542184e+00 1.00 1.382391525e+02 2.086191459e+01 5.946606511e+00 1.02 1.203261191e+02 1.649655219e+01 5.749034520e+00 1.04 1.050238994e+02 1.296764813e+01 5.564543938e+00 1.06 9.191243561e+01 1.010913735e+01 5.391333137e+00 1.08 8.064537220e+01 7.789759973e+00 5.227964467e+00 1.10 7.093608653e+01 5.905347387e+00 5.073278101e+00 1.12 6.254655740e+01 4.372912258e+00 4.926327989e+00 1.14 5.527845773e+01 3.126098638e+00 4.786333918e+00 1.16 4.896599790e+01 2.111663055e+00 4.652645402e+00 1.18 4.347015334e+01 1.286740839e+00 4.524714280e+00 1.20 3.867399080e+01 6.167133977e-01 4.402073799e+00 1.22 3.447887060e+01 7.353747454e-02 4.284322544e+00 1.24 3.080134969e+01 -3.655688503e-01 4.171111989e+00 1.26 2.757064761e+01 -7.191635394e-01 4.062136807e+00 1.28 2.472656629e+01 -1.002402592e+00 3.957127273e+00 1.30 2.221777687e+01 -1.227693672e+00 3.855843250e+00 1.32 2.000040452e+01 -1.405217635e+00 3.758069419e+00 1.34 1.803685589e+01 -1.543346005e+00 3.663611452e+00 1.36 1.629484481e+01 -1.648976229e+00 3.572292922e+00 1.38 1.474658040e+01 -1.727801714e+00 3.483952798e+00 1.40 1.336808876e+01 -1.784529979e+00 3.398443388e+00 1.42 1.213864466e+01 -1.823059380e+00 3.315628644e+00 1.44 1.104029434e+01 -1.846622676e+00 3.235382760e+00 1.46 1.005745356e+01 -1.857903959e+00 3.157588988e+00 1.48 9.176568497e+00 -1.859134121e+00 3.082138651e+00 1.50 8.385828801e+00 -1.852169006e+00 3.008930297e+00 1.52 7.674924273e+00 -1.838553517e+00 2.937868980e+00 1.54 7.034838130e+00 -1.819574335e+00 2.868865640e+00 1.56 6.457670921e+00 -1.796303357e+00 2.801836569e+00 1.58 5.936490244e+00 -1.769633563e+00 2.736702939e+00 1.60 5.465202241e+00 -1.740308698e+00 2.673390395e+00 1.62 5.038441472e+00 -1.708947868e+00 2.611828692e+00 1.64 4.651476365e+00 -1.676065968e+00 2.551951377e+00 1.66 4.300127893e+00 -1.642090677e+00 2.493695500e+00 1.68 3.980699484e+00 -1.607376617e+00 2.437001360e+00 1.70 3.689916508e+00 -1.572217171e+00 2.381812278e+00 1.72 3.424873952e+00 -1.536854353e+00 2.328074384e+00 1.74 3.182991077e+00 -1.501487078e+00 2.275736433e+00 1.76 2.961972073e+00 -1.466278085e+00 2.224749635e+00 1.78 2.759771866e+00 -1.431359750e+00 2.175067496e+00 1.80 2.574566339e+00 -1.396838963e+00 2.126645676e+00 1.82 2.404726371e+00 -1.362801232e+00 2.079441859e+00 1.84 2.248795165e+00 -1.329314140e+00 2.033415632e+00 1.86 2.105468417e+00 -1.296430250e+00 1.988528375e+00 1.88 1.973576949e+00 -1.264189558e+00 1.944743157e+00 1.90 1.852071470e+00 -1.232621560e+00 1.902024640e+00 1.92 1.740009195e+00 -1.201747001e+00 1.860338993e+00 1.94 1.636542077e+00 -1.171579339e+00 1.819653808e+00 1.96 1.540906436e+00 -1.142125997e+00 1.779938027e+00 1.98 1.452413818e+00 -1.113389410e+00 1.741161865e+00 2.00 1.370442921e+00 -1.085367912e+00 1.703296749e+00 2.02 1.294432457e+00 -1.058056482e+00 1.666315253e+00 2.04 1.223874832e+00 -1.031447380e+00 1.630191041e+00 2.06 1.158310545e+00 -1.005530676e+00 1.594898810e+00 2.08 1.097323218e+00 -9.802947009e-01 1.560414243e+00 2.10 1.040535180e+00 -9.557264239e-01 1.526713958e+00 2.12 9.876035420e-01 -9.318117689e-01 1.493775463e+00 2.14 9.382166971e-01 -9.085358815e-01 1.461577114e+00 2.16 8.920912057e-01 -8.858833520e-01 1.430098077e+00 2.18 8.489690127e-01 -8.638384015e-01 1.399318286e+00 2.20 8.086149635e-01 -8.423850363e-01 1.369218410e+00 2.22 7.708145819e-01 -8.215071767e-01 1.339779820e+00 2.24 7.353720812e-01 -8.011887629e-01 1.310984556e+00 2.26 7.021085822e-01 -7.814138413e-01 1.282815298e+00 2.28 6.708605149e-01 -7.621666358e-01 1.255255335e+00 2.30 6.414781834e-01 -7.434316044e-01 1.228288542e+00 2.32 6.138244766e-01 -7.251934844e-01 1.201899354e+00 2.34 5.877737084e-01 -7.074373289e-01 1.176072738e+00 2.36 5.632105732e-01 -6.901485331e-01 1.150794174e+00 2.38 5.400292053e-01 -6.733128558e-01 1.126049632e+00 2.40 5.181323302e-01 -6.569164335e-01 1.101825553e+00 2.42 4.974304986e-01 -6.409457904e-01 1.078108826e+00 2.44 4.778413943e-01 -6.253878441e-01 1.054886773e+00 2.46 4.592892084e-01 -6.102299083e-01 1.032147130e+00 2.48 4.417040733e-01 -5.954596919e-01 1.009878028e+00 2.50 4.250215492e-01 -5.810652965e-01 9.880679821e-01 2.52 4.091821597e-01 -5.670352122e-01 9.667058716e-01 2.54 3.941309701e-01 -5.533583112e-01 9.457809279e-01 2.56 3.798172039e-01 -5.400238403e-01 9.252827200e-01 2.58 3.661938958e-01 -5.270214134e-01 9.052011415e-01 2.60 3.532175746e-01 -5.143410021e-01 8.855263982e-01 2.62 3.408479758e-01 -5.019729261e-01 8.662489958e-01 2.64 3.290477796e-01 -4.899078438e-01 8.473597291e-01 2.66 3.177823718e-01 -4.781367419e-01 8.288496705e-01 2.68 3.070196263e-01 -4.666509251e-01 8.107101598e-01 2.70 2.967297061e-01 -4.554420059e-01 7.929327944e-01 2.72 2.868848821e-01 -4.445018945e-01 7.755094198e-01 2.74 2.774593670e-01 -4.338227879e-01 7.584321205e-01 2.76 2.684291640e-01 -4.233971606e-01 7.416932111e-01 2.78 2.597719278e-01 -4.132177540e-01 7.252852284e-01 2.80 2.514668376e-01 -4.032775672e-01 7.092009230e-01 2.82 2.434944806e-01 -3.935698471e-01 6.934332523e-01 2.84 2.358367456e-01 -3.840880793e-01 6.779753726e-01 2.86 2.284767249e-01 -3.748259790e-01 6.628206324e-01 2.88 2.213986244e-01 -3.657774822e-01 6.479625658e-01 2.90 2.145876811e-01 -3.569367376e-01 6.333948860e-01 2.92 2.080300872e-01 -3.482980979e-01 6.191114791e-01 2.94 2.017129205e-01 -3.398561122e-01 6.051063982e-01 2.96 1.956240801e-01 -3.316055182e-01 5.913738580e-01 2.98 1.897522271e-01 -3.235412349e-01 5.779082291e-01 3.00 1.840867306e-01 -3.156583557e-01 5.647040329e-01 3.02 1.786176169e-01 -3.079521412e-01 5.517559366e-01 3.04 1.733355239e-01 -3.004180129e-01 5.390587482e-01 3.06 1.682316577e-01 -2.930515470e-01 5.266074124e-01 3.08 1.632977538e-01 -2.858484679e-01 5.143970057e-01 3.10 1.585260402e-01 -2.788046430e-01 5.024227321e-01 3.12 1.539092037e-01 -2.719160766e-01 4.906799194e-01 3.14 1.494403593e-01 -2.651789049e-01 4.791640150e-01 3.16 1.451130206e-01 -2.585893905e-01 4.678705822e-01 3.18 1.409210737e-01 -2.521439181e-01 4.567952963e-01 3.20 1.368587523e-01 -2.458389891e-01 4.459339416e-01 3.22 1.329206147e-01 -2.396712175e-01 4.352824073e-01 3.24 1.291015227e-01 -2.336373254e-01 4.248366852e-01 3.26 1.253966219e-01 -2.277341390e-01 4.145928656e-01 3.28 1.218013230e-01 -2.219585845e-01 4.045471348e-01 3.30 1.183112856e-01 -2.163076844e-01 3.946957722e-01 3.32 1.149224018e-01 -2.107785537e-01 3.850351474e-01 3.34 1.116307815e-01 -2.053683964e-01 3.755617173e-01 3.36 1.084327393e-01 -2.000745026e-01 3.662720240e-01 3.38 1.053247813e-01 -1.948942445e-01 3.571626916e-01 3.40 1.023035934e-01 -1.898250742e-01 3.482304244e-01 3.42 9.936603043e-02 -1.848645199e-01 3.394720043e-01 3.44 9.650910582e-02 -1.800101840e-01 3.308842884e-01 3.46 9.372998203e-02 -1.752597394e-01 3.224642070e-01 3.48 9.102596160e-02 -1.706109277e-01 3.142087617e-01 3.50 8.839447892e-02 -1.660615565e-01 3.061150228e-01 3.52 8.583309240e-02 -1.616094968e-01 2.981801278e-01 3.54 8.333947725e-02 -1.572526809e-01 2.904012793e-01 3.56 8.091141867e-02 -1.529891002e-01 2.827757435e-01 3.58 7.854680558e-02 -1.488168031e-01 2.753008478e-01 3.60 7.624362462e-02 -1.447338931e-01 2.679739796e-01 3.62 7.399995469e-02 -1.407385265e-01 2.607925847e-01 3.64 7.181396168e-02 -1.368289110e-01 2.537541651e-01 3.66 6.968389370e-02 -1.330033038e-01 2.468562781e-01 3.68 6.760807647e-02 -1.292600095e-01 2.400965346e-01 3.70 6.558490908e-02 -1.255973791e-01 2.334725974e-01 3.72 6.361285999e-02 -1.220138079e-01 2.269821801e-01 3.74 6.169046329e-02 -1.185077344e-01 2.206230456e-01 3.76 5.981631517e-02 -1.150776386e-01 2.143930050e-01 3.78 5.798907062e-02 -1.117220406e-01 2.082899158e-01 3.80 5.620744035e-02 -1.084394994e-01 2.023116814e-01 3.82 5.447018782e-02 -1.052286115e-01 1.964562493e-01 3.84 5.277612659e-02 -1.020880098e-01 1.907216101e-01 3.86 5.112411765e-02 -9.901636230e-02 1.851057968e-01 3.88 4.951306707e-02 -9.601237093e-02 1.796068829e-01 3.90 4.794192368e-02 -9.307477060e-02 1.742229822e-01 3.92 4.640967693e-02 -9.020232804e-02 1.689522472e-01 3.94 4.491535491e-02 -8.739384080e-02 1.637928684e-01 3.96 4.345802236e-02 -8.464813629e-02 1.587430730e-01 3.98 4.203677896e-02 -8.196407084e-02 1.538011246e-01 4.00 4.065075759e-02 -7.934052878e-02 1.489653216e-01 4.02 3.929912274e-02 -7.677642158e-02 1.442339967e-01 4.04 3.798106903e-02 -7.427068704e-02 1.396055162e-01 4.06 3.669581973e-02 -7.182228841e-02 1.350782787e-01 4.08 3.544262549e-02 -6.943021370e-02 1.306507146e-01 4.10 3.422076301e-02 -6.709347486e-02 1.263212854e-01 4.12 3.302953387e-02 -6.481110711e-02 1.220884828e-01 4.14 3.186826337e-02 -6.258216821e-02 1.179508279e-01 4.16 3.073629950e-02 -6.040573779e-02 1.139068708e-01 4.18 2.963301188e-02 -5.828091675e-02 1.099551895e-01 4.20 2.855779084e-02 -5.620682655e-02 1.060943896e-01 4.22 2.751004645e-02 -5.418260871e-02 1.023231032e-01 4.24 2.648920772e-02 -5.220742414e-02 9.863998879e-02 4.26 2.549472176e-02 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