# Potential energy (eV/atom) vs. nearest neighbor 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 # composition = OSi3 # 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 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 4.114602420e+02 nan nan 0.98 3.563933762e+02 nan nan 1.00 3.085267212e+02 nan nan 1.02 2.684005241e+02 nan nan 1.04 2.363327789e+02 nan nan 1.06 2.119669209e+02 4.202812474e+02 nan 1.08 1.936375860e+02 3.694361752e+02 4.339737226e+02 1.10 1.784297975e+02 3.223525021e+02 3.932352834e+02 1.12 1.642352771e+02 2.792747888e+02 3.586448415e+02 1.14 1.506808554e+02 2.404991185e+02 3.266687995e+02 1.16 1.377527526e+02 2.063396916e+02 2.962057117e+02 1.18 1.254745283e+02 1.770811272e+02 2.672092631e+02 1.20 1.138903103e+02 1.529032055e+02 2.397150117e+02 1.22 1.030585439e+02 1.337822151e+02 2.137989544e+02 1.24 9.306194053e+01 1.193849843e+02 1.895698080e+02 1.26 8.399498997e+01 1.090573849e+02 1.671599225e+02 1.28 7.596531450e+01 1.019756220e+02 1.467219907e+02 1.30 6.907565398e+01 9.707016979e+01 1.284171931e+02 1.32 6.339578557e+01 9.309790424e+01 1.124012838e+02 1.34 5.891701781e+01 8.937635075e+01 9.881138158e+01 1.36 5.549224460e+01 8.579517890e+01 8.773743870e+01 1.38 5.279773203e+01 8.233621827e+01 7.918049442e+01 1.40 5.043255858e+01 7.898448711e+01 7.297921295e+01 1.42 4.816051229e+01 7.572819462e+01 6.871908566e+01 1.44 4.594096824e+01 7.255804908e+01 6.570142230e+01 1.46 4.377072631e+01 6.946534767e+01 6.318262243e+01 1.48 4.164762271e+01 6.644238618e+01 6.079346263e+01 1.50 3.957006449e+01 6.348407040e+01 5.847938935e+01 1.52 3.753359246e+01 6.058555968e+01 5.623333564e+01 1.54 3.553714923e+01 5.774076114e+01 5.404864132e+01 1.56 3.358030816e+01 5.494773891e+01 5.191781926e+01 1.58 3.166370810e+01 5.220555054e+01 4.983697528e+01 1.60 2.978817290e+01 4.951364168e+01 4.780221070e+01 1.62 2.795413995e+01 4.687094752e+01 4.580790205e+01 1.64 2.616235126e+01 4.427655527e+01 4.385190679e+01 1.66 2.441460677e+01 4.173183476e+01 4.193285332e+01 1.68 2.271426660e+01 3.923901827e+01 4.004910237e+01 1.70 2.106408998e+01 3.680023224e+01 3.819959629e+01 1.72 1.946725175e+01 3.441747381e+01 3.638411336e+01 1.74 1.792718018e+01 3.209447420e+01 3.460273794e+01 1.76 1.644752348e+01 2.983544684e+01 3.285391420e+01 1.78 1.503210709e+01 2.764502094e+01 3.113671241e+01 1.80 1.368392199e+01 2.552820681e+01 2.945216584e+01 1.82 1.240499537e+01 2.349035030e+01 2.780154630e+01 1.84 1.119965228e+01 2.153700066e+01 2.618627276e+01 1.86 1.007097101e+01 1.967305662e+01 2.460703029e+01 1.88 9.022368937e+00 1.790417783e+01 2.306546520e+01 1.90 8.057122358e+00 1.623626695e+01 2.156374286e+01 1.92 7.177904870e+00 1.467500821e+01 2.010420907e+01 1.94 6.386582944e+00 1.322565188e+01 1.868937439e+01 1.96 5.683558409e+00 1.189188438e+01 1.732167893e+01 1.98 5.067443863e+00 1.067533240e+01 1.600342479e+01 2.00 4.536312982e+00 9.578150140e+00 1.473748777e+01 2.02 4.086288688e+00 8.600737789e+00 1.352681817e+01 2.04 3.710725514e+00 7.741200451e+00 1.237437745e+01 2.06 3.402725263e+00 6.994883109e+00 1.128308441e+01 2.08 3.154122289e+00 6.353981696e+00 1.025574750e+01 2.10 2.954684635e+00 5.807374931e+00 9.294163404e+00 2.12 2.793544966e+00 5.340931168e+00 8.400055417e+00 2.14 2.660117896e+00 4.938578974e+00 7.575439307e+00 2.16 2.545118881e+00 4.584289677e+00 6.821833193e+00 2.18 2.441439630e+00 4.266138837e+00 6.140128848e+00 2.20 2.344548984e+00 3.977803352e+00 5.530455071e+00 2.22 2.252199474e+00 3.716920552e+00 4.992039467e+00 2.24 2.163586925e+00 3.482653174e+00 4.523078542e+00 2.26 2.078488439e+00 3.273909566e+00 4.120436395e+00 2.28 1.996806660e+00 3.089176901e+00 3.779473515e+00 2.30 1.918457435e+00 2.926520443e+00 3.494836675e+00 2.32 1.843359582e+00 2.783617109e+00 3.260091611e+00 2.34 1.771434541e+00 2.657831826e+00 3.067913661e+00 2.36 1.702438874e+00 2.546343082e+00 2.910444166e+00 2.38 1.635883677e+00 2.446316283e+00 2.779782444e+00 2.40 1.571693245e+00 2.354905021e+00 2.668570769e+00 2.42 1.510105064e+00 2.269598166e+00 2.570576858e+00 2.44 1.451370539e+00 2.188715504e+00 2.481128085e+00 2.46 1.395422750e+00 2.111175480e+00 2.397242603e+00 2.48 1.341910291e+00 2.036407254e+00 2.317108965e+00 2.50 1.290511474e+00 1.964168833e+00 2.239872228e+00 2.52 1.241179410e+00 1.894363783e+00 2.165350412e+00 2.54 1.193868499e+00 1.826934588e+00 2.093469385e+00 2.56 1.148534376e+00 1.761829813e+00 2.024169846e+00 2.58 1.105133871e+00 1.698999653e+00 1.957394819e+00 2.60 1.063624959e+00 1.638395692e+00 1.893089043e+00 2.62 1.023966727e+00 1.579970832e+00 1.831198883e+00 2.64 9.861193313e-01 1.523679246e+00 1.771672255e+00 2.66 9.500439610e-01 1.469476324e+00 1.714458557e+00 2.68 9.157028070e-01 1.417318622e+00 1.659508599e+00 2.70 8.830590274e-01 1.367163823e+00 1.606774549e+00 2.72 8.520767172e-01 1.318970691e+00 1.556209870e+00 2.74 8.227208792e-01 1.272699038e+00 1.507769274e+00 2.76 7.949119465e-01 1.228291795e+00 1.461317773e+00 2.78 7.683472328e-01 1.185604664e+00 1.416273588e+00 2.80 7.429570779e-01 1.144585559e+00 1.372520447e+00 2.82 7.187181877e-01 1.105201242e+00 1.330034277e+00 2.84 6.956078013e-01 1.067419273e+00 1.288791547e+00 2.86 6.736036772e-01 1.031207988e+00 1.248769250e+00 2.88 6.526840801e-01 9.965071438e-01 1.209944886e+00 2.90 6.328277681e-01 9.629990316e-01 1.172296447e+00 2.92 6.140139797e-01 9.305878385e-01 1.135802406e+00 2.94 5.962224064e-01 8.992530229e-01 1.100441697e+00 2.96 5.790391620e-01 8.689745006e-01 1.066193706e+00 2.98 5.620722198e-01 8.397326320e-01 1.033038256e+00 3.00 5.453195971e-01 8.115082095e-01 1.000955600e+00 3.02 5.287792714e-01 7.842824458e-01 9.699264051e-01 3.04 5.124491854e-01 7.580369630e-01 9.399317429e-01 3.06 4.963469642e-01 7.327537817e-01 9.109530810e-01 3.08 4.806099574e-01 7.084153106e-01 8.829722716e-01 3.10 4.652597833e-01 6.850043364e-01 8.559715425e-01 3.12 4.502902194e-01 6.625040144e-01 8.299334883e-01 3.14 4.356951426e-01 6.408978593e-01 8.048410611e-01 3.16 4.214685295e-01 6.201697362e-01 7.806775626e-01 3.18 4.076036984e-01 6.003038517e-01 7.574181990e-01 3.20 3.940754243e-01 5.812847458e-01 7.348303012e-01 3.22 3.808699442e-01 5.630972838e-01 7.128078523e-01 3.24 3.679822380e-01 5.457266485e-01 6.913416285e-01 3.26 3.554073617e-01 5.291583321e-01 6.704225751e-01 3.28 3.431404473e-01 5.133781294e-01 6.500418032e-01 3.30 3.311767021e-01 4.983721304e-01 6.301905864e-01 3.32 3.195114080e-01 4.841267132e-01 6.108603577e-01 3.34 3.081399215e-01 4.706285372e-01 5.920427064e-01 3.36 2.970576727e-01 4.578645370e-01 5.737293752e-01 3.38 2.862601648e-01 4.457353472e-01 5.559122569e-01 3.40 2.757429731e-01 4.338734700e-01 5.385833919e-01 3.42 2.655017449e-01 4.222364963e-01 5.217349652e-01 3.44 2.555321981e-01 4.108215566e-01 5.053593037e-01 3.46 2.458301209e-01 3.996258048e-01 4.894488733e-01 3.48 2.363913704e-01 3.886464188e-01 4.739962767e-01 3.50 2.272118724e-01 3.778806019e-01 4.589942505e-01 3.52 2.182876204e-01 3.673255829e-01 4.444356625e-01 3.54 2.096146743e-01 3.569786175e-01 4.303135095e-01 3.56 2.011891599e-01 3.468369883e-01 4.166209148e-01 3.58 1.930072679e-01 3.368980059e-01 4.033511258e-01 3.60 1.850652532e-01 3.271590088e-01 3.904975114e-01 3.62 1.773594335e-01 3.176173645e-01 3.780535601e-01 3.64 1.698861889e-01 3.082704691e-01 3.660128772e-01 3.66 1.626419606e-01 2.991157483e-01 3.543691832e-01 3.68 1.556232502e-01 2.901506573e-01 3.431163110e-01 3.70 1.488266187e-01 2.813726808e-01 3.322482043e-01 3.72 1.422486855e-01 2.727793336e-01 3.217589149e-01 3.74 1.358861275e-01 2.643681604e-01 3.116426012e-01 3.76 1.297356785e-01 2.561367362e-01 3.018935258e-01 3.78 1.237941276e-01 2.480826659e-01 2.925060534e-01 3.80 1.180583190e-01 2.402035846e-01 2.834746495e-01 3.82 1.125251508e-01 2.324971575e-01 2.747938775e-01 3.84 1.071915738e-01 2.249610799e-01 2.664583977e-01 3.86 1.020545911e-01 2.175930770e-01 2.584629648e-01 3.88 9.711125698e-02 2.103909039e-01 2.508024266e-01 3.90 9.235867612e-02 2.033523455e-01 2.434446349e-01 3.92 8.779400256e-02 1.964752161e-01 2.362497576e-01 3.94 8.341443899e-02 1.897573596e-01 2.291970828e-01 3.96 7.921723585e-02 1.831966492e-01 2.222848102e-01 3.98 7.519969051e-02 1.767909869e-01 2.155111613e-01 4.00 7.135914644e-02 1.705383036e-01 2.088743784e-01 4.02 6.769299239e-02 1.644365590e-01 2.023727255e-01 4.04 6.419866156e-02 1.584837409e-01 1.960044875e-01 4.06 6.087363086e-02 1.526778654e-01 1.897679707e-01 4.08 5.771542007e-02 1.470169762e-01 1.836615026e-01 4.10 5.472159111e-02 1.414991449e-01 1.776834316e-01 4.12 5.188974725e-02 1.361224700e-01 1.718321270e-01 4.14 4.921753238e-02 1.308850774e-01 1.661059792e-01 4.16 4.670263027e-02 1.257851194e-01 1.605033991e-01 4.18 4.434276384e-02 1.208207751e-01 1.550228184e-01 4.20 4.213569443e-02 1.159902492e-01 1.496626890e-01 4.22 4.007922114e-02 1.112917728e-01 1.444214834e-01 4.24 3.817118010e-02 1.067236022e-01 1.392976939e-01 4.26 3.640944381e-02 1.022840188e-01 1.342898332e-01 4.28 3.479192045e-02 9.797132924e-02 1.293964335e-01 4.30 3.331655328e-02 9.378386442e-02 1.246160467e-01 4.32 3.198131992e-02 8.971997968e-02 1.199472443e-01 4.34 3.078423178e-02 8.577805426e-02 1.153886169e-01 4.36 2.972333339e-02 8.195649106e-02 1.109387742e-01 4.38 2.879670182e-02 7.825371627e-02 1.065963449e-01 4.40 2.800244608e-02 7.466817910e-02 1.023599762e-01 4.42 2.733870651e-02 7.119835146e-02 9.822833381e-02 4.44 2.680365421e-02 6.784272761e-02 9.420010189e-02 4.46 2.639549050e-02 6.459982389e-02 9.027398249e-02 4.48 2.611244630e-02 6.146817839e-02 8.644869554e-02 4.50 2.593477632e-02 5.844635063e-02 8.272297866e-02 4.52 2.573612260e-02 5.553292128e-02 7.909558687e-02 4.54 2.549298716e-02 5.272649183e-02 7.556529243e-02 4.56 2.520610976e-02 5.002568429e-02 7.213088458e-02 4.58 2.487621405e-02 4.742914090e-02 6.879116940e-02 4.60 2.450400802e-02 4.493552383e-02 6.554496952e-02 4.62 2.409018443e-02 4.254351487e-02 6.239112395e-02 4.64 2.363542121e-02 4.025181514e-02 5.932848787e-02 4.66 2.314038190e-02 3.805914483e-02 5.635593238e-02 4.68 2.260571600e-02 3.596424286e-02 5.347234434e-02 4.70 2.203205938e-02 3.396586664e-02 5.067662613e-02 4.72 2.142003463e-02 3.206279178e-02 4.796769543e-02 4.74 2.077025141e-02 3.025381180e-02 4.534448503e-02 4.76 2.008330680e-02 2.853773784e-02 4.280594264e-02 4.78 1.935978561e-02 2.690068709e-02 4.035103064e-02 4.80 1.860026075e-02 2.531915061e-02 3.797872591e-02 4.82 1.780529348e-02 2.379201308e-02 3.568801962e-02 4.84 1.697543375e-02 2.231861134e-02 3.347791702e-02 4.86 1.611122047e-02 2.089829149e-02 3.134743724e-02 4.88 1.521318180e-02 1.953040874e-02 2.929561311e-02 4.90 1.428183543e-02 1.821432731e-02 2.732149096e-02 4.92 1.331772728e-02 1.694942027e-02 2.542413040e-02 4.94 1.235981391e-02 1.573506944e-02 2.360260416e-02 4.96 1.144175371e-02 1.457066525e-02 2.185599788e-02 4.98 1.056302609e-02 1.345560663e-02 2.018340994e-02 5.00 9.723118942e-03 1.238930083e-02 1.858395125e-02 5.02 8.921528499e-03 1.137116340e-02 1.705674510e-02 5.04 8.157759177e-03 1.040061796e-02 1.560092694e-02 5.06 7.431323405e-03 9.477096158e-03 1.421564424e-02 5.08 6.741741460e-03 8.600037510e-03 1.290005626e-02 5.10 6.088541322e-03 7.768889302e-03 1.165333395e-02 5.12 5.471258519e-03 6.983106470e-03 1.047465970e-02 5.14 4.889435976e-03 6.242151487e-03 9.363227230e-03 5.16 4.342623877e-03 5.545494247e-03 8.318241371e-03 5.18 3.830379521e-03 4.892611961e-03 7.338917942e-03 5.20 3.352267183e-03 4.282989042e-03 6.424483562e-03 5.22 2.907857982e-03 3.716116997e-03 5.574175496e-03 5.24 2.496729749e-03 3.191494327e-03 4.787241491e-03 5.26 2.118466899e-03 2.708626416e-03 4.062939623e-03 5.28 1.772660303e-03 2.267025427e-03 3.400538141e-03 5.30 1.458907171e-03 1.866210207e-03 2.799315310e-03 5.32 1.176810926e-03 1.505706179e-03 2.258559268e-03 5.34 9.259810899e-04 1.185045246e-03 1.777567869e-03 5.36 7.060331697e-04 9.037656951e-04 1.355648543e-03 5.38 5.165885440e-04 6.614120977e-04 9.921181465e-04 5.40 3.572743542e-04 4.575352169e-04 6.863028253e-04 5.42 2.277233975e-04 2.916919136e-04 4.375378704e-04 5.44 1.275740222e-04 1.634450545e-04 2.451675818e-04 5.46 5.647002533e-05 7.236342133e-05 1.085451320e-04 5.48 1.406055246e-05 1.802162141e-05 2.703243211e-05 5.50 0.000000000e+00 5.842548667e-17 1.315614284e-16 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00