# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2022--Sivaraman-G-Csanyi-G-Vazquez-Mayagoitia-A-et-al--Hf-O # implementation = 2022--Sivaraman-G--Hf-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 2024-11-27 r 72 8 72 72 8 8 0.02 1.075302870e+02 -9.450354752e+01 1.332401679e+01 0.04 1.053492812e+02 -9.392390680e+01 1.365147863e+01 0.06 1.030593755e+02 -9.333368899e+01 1.397430804e+01 0.08 1.006646466e+02 -9.273331968e+01 1.429188828e+01 0.10 9.816938746e+01 -9.212326302e+01 1.460359980e+01 0.12 9.557809453e+01 -9.150402211e+01 1.490882198e+01 0.14 9.289545452e+01 -9.087613918e+01 1.520693497e+01 0.16 9.012633017e+01 -9.024019566e+01 1.549732152e+01 0.18 8.727574565e+01 -8.959681220e+01 1.577936885e+01 0.20 8.434887145e+01 -8.894664845e+01 1.605247058e+01 0.22 8.135100897e+01 -8.829040272e+01 1.631602865e+01 0.24 7.828757479e+01 -8.762881158e+01 1.656945527e+01 0.26 7.516408485e+01 -8.696264919e+01 1.681217490e+01 0.28 7.198613841e+01 -8.629272654e+01 1.704362625e+01 0.30 6.875940220e+01 -8.561989052e+01 1.726326427e+01 0.32 6.548959437e+01 -8.494502283e+01 1.747056212e+01 0.34 6.218246872e+01 -8.426903874e+01 1.766501323e+01 0.36 5.884379878e+01 -8.359288565e+01 1.784613324e+01 0.38 5.547936209e+01 -8.291754150e+01 1.801346201e+01 0.40 5.209492429e+01 -8.224401302e+01 1.816656555e+01 0.42 4.869622320e+01 -8.157333384e+01 1.830503797e+01 0.44 4.528895264e+01 -8.090656236e+01 1.842850333e+01 0.46 4.187874602e+01 -8.024477951e+01 1.853661742e+01 0.48 3.847115956e+01 -7.958908637e+01 1.862906954e+01 0.50 3.507165523e+01 -7.894060155e+01 1.870558406e+01 0.52 3.168558340e+01 -7.830045848e+01 1.876592199e+01 0.54 2.831816532e+01 -7.766980256e+01 1.880988230e+01 0.56 2.497447565e+01 -7.704978809e+01 1.883730317e+01 0.58 2.165942528e+01 -7.644157518e+01 1.884806300e+01 0.60 1.837774474e+01 -7.584632641e+01 1.884208132e+01 0.62 1.513396845e+01 -7.526520348e+01 1.881931939e+01 0.64 1.193242023e+01 -7.469936370e+01 1.877978072e+01 0.66 8.777200308e+00 -7.414995638e+01 1.872351125e+01 0.68 5.672173926e+00 -7.361811917e+01 1.865059946e+01 0.70 2.620961940e+00 -7.310497437e+01 1.856117615e+01 0.72 -3.730667270e-01 -7.261162507e+01 1.845541408e+01 0.74 -3.306800657e+00 -7.213915141e+01 1.833352743e+01 0.76 -6.177389625e+00 -7.168860670e+01 1.819577105e+01 0.78 -8.982246508e+00 -7.126101362e+01 1.804243951e+01 0.80 -1.171904755e+01 -7.085736039e+01 1.787386609e+01 0.82 -1.438573117e+01 -7.047859702e+01 1.769042152e+01 0.84 -1.698049539e+01 -7.012563155e+01 1.749251264e+01 0.86 -1.950179411e+01 -6.979932646e+01 1.728058092e+01 0.88 -2.194833236e+01 -6.950049508e+01 1.705510086e+01 0.90 -2.431906052e+01 -6.922989814e+01 1.681657833e+01 0.92 -2.661316776e+01 -6.898824052e+01 1.656554869e+01 0.94 -2.883007460e+01 -6.877616805e+01 1.630257498e+01 0.96 -3.096942480e+01 -6.859426451e+01 1.602824591e+01 0.98 -3.303107651e+01 -6.844304891e+01 1.574317379e+01 1.00 -3.501509278e+01 -6.832297287e+01 1.544799246e+01 1.02 -3.692173144e+01 -6.823441828e+01 1.514335505e+01 1.04 -3.875143448e+01 -6.817769522e+01 1.482993179e+01 1.06 -4.050481690e+01 -6.815304015e+01 1.450840770e+01 1.08 -4.218265522e+01 -6.816061439e+01 1.417948028e+01 1.10 -4.378587562e+01 -6.820050284e+01 1.384385719e+01 1.12 -4.531554192e+01 -6.827271313e+01 1.350225385e+01 1.14 -4.677284357e+01 -6.837717502e+01 1.315539106e+01 1.16 -4.815908356e+01 -6.851374009e+01 1.280399267e+01 1.18 -4.947566662e+01 -6.868218188e+01 1.244878318e+01 1.20 -5.072408777e+01 -6.888219624e+01 1.209048535e+01 1.22 -5.190592119e+01 -6.911340210e+01 1.172981791e+01 1.24 -5.302280975e+01 -6.937534247e+01 1.136749316e+01 1.26 -5.407645506e+01 -6.966748580e+01 1.100421475e+01 1.28 -5.506860820e+01 -6.998922760e+01 1.064067534e+01 1.30 -5.600106112e+01 -7.033989229e+01 1.027755437e+01 1.32 -5.687563871e+01 -7.071873535e+01 9.915515884e+00 1.34 -5.769419144e+01 -7.112494563e+01 9.555206344e+00 1.36 -5.845858861e+01 -7.155764786e+01 9.197252511e+00 1.38 -5.917071212e+01 -7.201590535e+01 8.842259399e+00 1.40 -5.983245062e+01 -7.249872282e+01 8.490808287e+00 1.42 -6.044569414e+01 -7.300504936e+01 8.143454814e+00 1.44 -6.101232894e+01 -7.353378153e+01 7.800727173e+00 1.46 -6.153423281e+01 -7.408376653e+01 7.463124423e+00 1.48 -6.201327055e+01 -7.465380552e+01 7.131114927e+00 1.50 -6.245128978e+01 -7.524265704e+01 6.805134953e+00 1.52 -6.285011712e+01 -7.584904050e+01 6.485587432e+00 1.54 -6.321155459e+01 -7.647163979e+01 6.172840913e+00 1.56 -6.353737639e+01 -7.710910708e+01 5.867228711e+00 1.58 -6.382932601e+01 -7.776006665e+01 5.569048278e+00 1.60 -6.408911368e+01 -7.842311894e+01 5.278560780e+00 1.62 -6.431841408e+01 -7.909684468e+01 4.995990915e+00 1.64 -6.451886437e+01 -7.977980924e+01 4.721526936e+00 1.66 -6.469206244e+01 -8.047056708e+01 4.455320904e+00 1.68 -6.483956531e+01 -8.116766640e+01 4.197489143e+00 1.70 -6.496288769e+01 -8.186965394e+01 3.948112890e+00 1.72 -6.506350058e+01 -8.257507987e+01 3.707239123e+00 1.74 -6.514282993e+01 -8.328250289e+01 3.474881543e+00 1.76 -6.520225527e+01 -8.399049536e+01 3.251021702e+00 1.78 -6.524310835e+01 -8.469764851e+01 3.035610245e+00 1.80 -6.526667178e+01 -8.540257771e+01 2.828568259e+00 1.82 -6.527417765e+01 -8.610392770e+01 2.629788699e+00 1.84 -6.526680628e+01 -8.680037777e+01 2.439137889e+00 1.86 -6.524568496e+01 -8.749064677e+01 2.256457088e+00 1.88 -6.521188704e+01 -8.817349811e+01 2.081564099e+00 1.90 -6.516643108e+01 -8.884774432e+01 1.914254934e+00 1.92 -6.511028048e+01 -8.951225160e+01 1.754305518e+00 1.94 -6.504434336e+01 -9.016594384e+01 1.601473452e+00 1.96 -6.496947299e+01 -9.080780643e+01 1.455499810e+00 1.98 -6.488646861e+01 -9.143688967e+01 1.316111008e+00 2.00 -6.479607685e+01 -9.205231174e+01 1.183020714e+00 2.02 -6.469899366e+01 -9.265326125e+01 1.055931828e+00 2.04 -6.459586672e+01 -9.323899936e+01 9.345385220e-01 2.06 -6.448729843e+01 -9.380886144e+01 8.185283376e-01 2.08 -6.437384925e+01 -9.436225825e+01 7.075843455e-01 2.10 -6.425604155e+01 -9.489867672e+01 6.013873514e-01 2.12 -6.413436361e+01 -9.541768017e+01 4.996181413e-01 2.14 -6.400927393e+01 -9.591890818e+01 4.019597498e-01 2.16 -6.388120549e+01 -9.640207604e+01 3.080997300e-01 2.18 -6.375057002e+01 -9.686697369e+01 2.177324019e-01 2.20 -6.361776198e+01 -9.731346436e+01 1.305610525e-01 2.22 -6.348316230e+01 -9.774148285e+01 4.630005484e-02 2.24 -6.334714151e+01 -9.815103344e+01 -3.532312471e-02 2.26 -6.321006235e+01 -9.854218747e+01 -1.145660630e-01 2.28 -6.307228176e+01 -9.891508077e+01 -1.916696939e-01 2.30 -6.293415195e+01 -9.926991067e+01 -2.668568265e-01 2.32 -6.279602088e+01 -9.960693301e+01 -3.403308955e-01 2.34 -6.265823186e+01 -9.992645876e+01 -4.122749623e-01 2.36 -6.252112248e+01 -1.002288507e+02 -4.828509822e-01 2.38 -6.238502285e+01 -1.005145197e+02 -5.521993467e-01 2.40 -6.225025335e+01 -1.007839214e+02 -6.204387025e-01 2.42 -6.211712192e+01 -1.010375520e+02 -6.876660433e-01 2.44 -6.198592112e+01 -1.012759450e+02 -7.539570651e-01 2.46 -6.185692508e+01 -1.014996667e+02 -8.193667714e-01 2.48 -6.173038645e+01 -1.017093131e+02 -8.839303113e-01 2.50 -6.160653356e+01 -1.019055053e+02 -9.476640295e-01 2.52 -6.148556789e+01 -1.020888860e+02 -1.010566708e+00 2.54 -6.136766192e+01 -1.022601152e+02 -1.072620978e+00 2.56 -6.125295747e+01 -1.024198666e+02 -1.133794870e+00 2.58 -6.114156456e+01 -1.025688236e+02 -1.194043496e+00 2.60 -6.103356086e+01 -1.027076752e+02 -1.253310811e+00 2.62 -6.092899165e+01 -1.028371125e+02 -1.311531459e+00 2.64 -6.082787034e+01 -1.029578248e+02 -1.368632645e+00 2.66 -6.073017948e+01 -1.030704957e+02 -1.424536018e+00 2.68 -6.063587220e+01 -1.031758002e+02 -1.479159537e+00 2.70 -6.054487406e+01 -1.032744009e+02 -1.532419269e+00 2.72 -6.045708517e+01 -1.033669448e+02 -1.584231098e+00 2.74 -6.037238261e+01 -1.034540606e+02 -1.634512306e+00 2.76 -6.029062302e+01 -1.035363560e+02 -1.683182995e+00 2.78 -6.021164525e+01 -1.036144151e+02 -1.730167314e+00 2.80 -6.013527315e+01 -1.036887962e+02 -1.775394479e+00 2.82 -6.006131834e+01 -1.037600303e+02 -1.818799561e+00 2.84 -5.998958287e+01 -1.038286192e+02 -1.860324031e+00 2.86 -5.991986194e+01 -1.038950345e+02 -1.899916069e+00 2.88 -5.985194637e+01 -1.039597166e+02 -1.937530652e+00 2.90 -5.978562502e+01 -1.040230742e+02 -1.973129418e+00 2.92 -5.972068705e+01 -1.040854842e+02 -2.006680368e+00 2.94 -5.965692396e+01 -1.041472910e+02 -2.038157405e+00 2.96 -5.959413159e+01 -1.042088075e+02 -2.067539788e+00 2.98 -5.953211178e+01 -1.042703154e+02 -2.094811515e+00 3.00 -5.947067403e+01 -1.043320654e+02 -2.119960703e+00 3.02 -5.940963687e+01 -1.043942785e+02 -2.142978995e+00 3.04 -5.934882920e+01 -1.044571469e+02 -2.163861052e+00 3.06 -5.928809137e+01 -1.045208348e+02 -2.182604150e+00 3.08 -5.922727621e+01 -1.045854801e+02 -2.199207924e+00 3.10 -5.916624989e+01 -1.046511947e+02 -2.213674272e+00 3.12 -5.910489270e+01 -1.047180667e+02 -2.226007433e+00 3.14 -5.904309964e+01 -1.047861611e+02 -2.236214245e+00 3.16 -5.898078101e+01 -1.048555211e+02 -2.244304566e+00 3.18 -5.891786276e+01 -1.049261693e+02 -2.250291837e+00 3.20 -5.885428679e+01 -1.049981090e+02 -2.254193775e+00 3.22 -5.879001116e+01 -1.050713253e+02 -2.256033141e+00 3.24 -5.872501006e+01 -1.051457863e+02 -2.255838558e+00 3.26 -5.865927378e+01 -1.052214442e+02 -2.253645314e+00 3.28 -5.859280839e+01 -1.052982362e+02 -2.249496132e+00 3.30 -5.852563540e+01 -1.053760862e+02 -2.243441827e+00 3.32 -5.845779121e+01 -1.054549052e+02 -2.235541839e+00 3.34 -5.838932634e+01 -1.055345931e+02 -2.225864574e+00 3.36 -5.832030465e+01 -1.056150395e+02 -2.214487544e+00 3.38 -5.825080228e+01 -1.056961248e+02 -2.201497285e+00 3.40 -5.818090653e+01 -1.057777221e+02 -2.186989017e+00 3.42 -5.811071456e+01 -1.058596975e+02 -2.171066078e+00 3.44 -5.804033204e+01 -1.059419124e+02 -2.153839117e+00 3.46 -5.796987171e+01 -1.060242239e+02 -2.135425081e+00 3.48 -5.789945184e+01 -1.061064868e+02 -2.115946011e+00 3.50 -5.782919474e+01 -1.061885547e+02 -2.095527696e+00 3.52 -5.775922515e+01 -1.062702813e+02 -2.074298212e+00 3.54 -5.768966879e+01 -1.063515215e+02 -2.052386399e+00 3.56 -5.762065090e+01 -1.064321328e+02 -2.029920313e+00 3.58 -5.755229480e+01 -1.065119765e+02 -2.007025700e+00 3.60 -5.748472064e+01 -1.065909185e+02 -1.983824526e+00 3.62 -5.741804424e+01 -1.066688304e+02 -1.960433601e+00 3.64 -5.735237597e+01 -1.067455904e+02 -1.936963330e+00 3.66 -5.728781990e+01 -1.068210842e+02 -1.913516604e+00 3.68 -5.722447296e+01 -1.068952051e+02 -1.890187863e+00 3.70 -5.716242431e+01 -1.069678555e+02 -1.867062326e+00 3.72 -5.710175486e+01 -1.070389463e+02 -1.844215406e+00 3.74 -5.704253684e+01 -1.071083981e+02 -1.821712309e+00 3.76 -5.698483361e+01 -1.071761411e+02 -1.799607802e+00 3.78 -5.692869949e+01 -1.072421151e+02 -1.777946152e+00 3.80 -5.687417972e+01 -1.073062702e+02 -1.756761227e+00 3.82 -5.682131060e+01 -1.073685660e+02 -1.736076733e+00 3.84 -5.677011957e+01 -1.074289721e+02 -1.715906576e+00 3.86 -5.672062552e+01 -1.074874677e+02 -1.696255347e+00 3.88 -5.667283906e+01 -1.075440415e+02 -1.677118885e+00 3.90 -5.662676287e+01 -1.075986909e+02 -1.658484925e+00 3.92 -5.658239216e+01 -1.076514222e+02 -1.640333799e+00 3.94 -5.653971503e+01 -1.077022498e+02 -1.622639183e+00 3.96 -5.649871304e+01 -1.077511955e+02 -1.605368868e+00 3.98 -5.645936162e+01 -1.077982880e+02 -1.588485542e+00 4.00 -5.642163064e+01 -1.078435623e+02 -1.571947579e+00 4.02 -5.638485265e+01 -1.078890622e+02 -1.555368671e+00 4.04 -5.634849059e+01 -1.079366499e+02 -1.538416095e+00 4.06 -5.631268661e+01 -1.079861039e+02 -1.521125595e+00 4.08 -5.627755778e+01 -1.080372180e+02 -1.503534017e+00 4.10 -5.624319755e+01 -1.080898002e+02 -1.485680975e+00 4.12 -5.620967764e+01 -1.081436729e+02 -1.467610369e+00 4.14 -5.617705037e+01 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