# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2016--Zhang-P-Trinkle-D-R--Ti-O # implementation = 2016--Zhang-P--Ti-O--LAMMPS--ipr1 # composition = O # 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 A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan 2.627320441e+02 nan nan nan nan 0.86 nan nan nan nan nan 2.481193634e+02 nan nan nan nan 0.88 nan nan nan nan nan 2.329590065e+02 nan nan 2.062108299e+02 nan 0.90 nan nan nan nan nan 2.164021197e+02 nan nan 2.008047080e+02 nan 0.92 nan nan nan nan nan 2.003764405e+02 nan nan 1.963601912e+02 nan 0.94 nan nan nan nan nan 1.857484332e+02 nan nan 1.925234589e+02 nan 0.96 nan 2.387704548e+02 nan nan nan 1.730195202e+02 nan nan 1.896506114e+02 nan 0.98 nan 2.244925700e+02 nan nan nan 1.625272129e+02 1.929449022e+02 nan 1.854963554e+02 1.929275413e+02 1.00 nan 2.124906699e+02 nan nan nan 1.525406052e+02 1.833739570e+02 nan 1.790726546e+02 1.950531220e+02 1.02 nan 2.017690416e+02 nan nan nan 1.403013450e+02 1.806786669e+02 nan 1.704095849e+02 1.983545040e+02 1.04 nan 1.918814163e+02 nan nan nan 1.251153529e+02 1.830445252e+02 nan 1.604064274e+02 2.002770505e+02 1.06 nan 1.814299193e+02 2.184628195e+02 nan nan 1.090959376e+02 1.861216046e+02 2.339597990e+02 1.492169691e+02 1.992367512e+02 1.08 2.356317547e+02 1.710480487e+02 1.871759320e+02 2.335543565e+02 2.341601549e+02 9.205576604e+01 1.876429157e+02 2.183622008e+02 1.368223260e+02 1.943032561e+02 1.10 2.212685725e+02 1.618352133e+02 1.638038455e+02 2.156728495e+02 2.123848369e+02 7.674540526e+01 1.872179935e+02 2.060355059e+02 1.237525613e+02 1.869247582e+02 1.12 2.091435406e+02 1.527270329e+02 1.510075335e+02 2.015325584e+02 1.953283443e+02 6.449539651e+01 1.849400769e+02 1.964972805e+02 1.106261689e+02 1.781678590e+02 1.14 1.985216874e+02 1.438194991e+02 1.467399758e+02 1.902789524e+02 1.828436144e+02 5.576859489e+01 1.807280928e+02 1.878584992e+02 9.828022747e+01 1.691547852e+02 1.16 1.894885306e+02 1.364242519e+02 1.462897407e+02 1.807514089e+02 1.734099302e+02 4.946664893e+01 1.743898995e+02 1.795854271e+02 8.690979297e+01 1.596629148e+02 1.18 1.818992996e+02 1.299014185e+02 1.479943535e+02 1.727520790e+02 1.667723214e+02 4.429483518e+01 1.660812042e+02 1.706248080e+02 7.685515137e+01 1.487685724e+02 1.20 1.738884166e+02 1.240526734e+02 1.514788509e+02 1.652892804e+02 1.615103843e+02 4.056648422e+01 1.560831689e+02 1.609307851e+02 6.872122829e+01 1.362473096e+02 1.22 1.639108819e+02 1.194803777e+02 1.546116758e+02 1.580616095e+02 1.567829540e+02 3.770599429e+01 1.451338470e+02 1.515425946e+02 6.234707607e+01 1.226205145e+02 1.24 1.524966064e+02 1.164985437e+02 1.561757777e+02 1.508618156e+02 1.518847863e+02 3.467723452e+01 1.333127605e+02 1.432590869e+02 5.707152147e+01 1.084056032e+02 1.26 1.431724258e+02 1.140609235e+02 1.556522514e+02 1.449280011e+02 1.478674651e+02 3.135740663e+01 1.207763189e+02 1.368305856e+02 5.262386883e+01 9.550367404e+01 1.28 1.359274155e+02 1.111397200e+02 1.528122748e+02 1.403428420e+02 1.446950320e+02 2.795963475e+01 1.074160086e+02 1.321169051e+02 4.854781698e+01 8.468941464e+01 1.30 1.310683329e+02 1.070110613e+02 1.484565724e+02 1.372355957e+02 1.422532765e+02 2.490137770e+01 9.391078969e+01 1.289343805e+02 4.433791571e+01 7.638108910e+01 1.32 1.281164659e+02 1.014707063e+02 1.429238702e+02 1.352525431e+02 1.403406563e+02 2.200411374e+01 8.158132872e+01 1.267771028e+02 4.022115450e+01 7.022691017e+01 1.34 1.264510852e+02 9.489533713e+01 1.365509418e+02 1.337926723e+02 1.386497727e+02 1.934766611e+01 7.077940531e+01 1.247036572e+02 3.635487094e+01 6.553435708e+01 1.36 1.247953606e+02 8.757452690e+01 1.297896559e+02 1.317858814e+02 1.363264362e+02 1.797658370e+01 6.143553839e+01 1.221411941e+02 3.279071091e+01 6.169450710e+01 1.38 1.224745866e+02 7.983229273e+01 1.231730953e+02 1.287468072e+02 1.330788465e+02 1.696938572e+01 5.316748104e+01 1.187578891e+02 2.955786298e+01 5.797865115e+01 1.40 1.192862835e+02 7.191787328e+01 1.168950286e+02 1.248280814e+02 1.289970552e+02 1.605834380e+01 4.579145835e+01 1.143922388e+02 2.669348237e+01 5.363728748e+01 1.42 1.155188362e+02 6.386820366e+01 1.108531656e+02 1.202505334e+02 1.242208445e+02 1.521217107e+01 3.940073484e+01 1.090826201e+02 2.412466771e+01 4.923294311e+01 1.44 1.111219990e+02 5.559864721e+01 1.045747882e+02 1.149651039e+02 1.185952277e+02 1.439602205e+01 3.381131176e+01 1.028668629e+02 2.168888968e+01 4.518991610e+01 1.46 1.057715589e+02 4.724457812e+01 9.761008750e+01 1.088783872e+02 1.120436552e+02 1.359147203e+01 2.923532126e+01 9.604252284e+01 1.935222782e+01 4.149841407e+01 1.48 9.919421886e+01 3.907936066e+01 8.964491293e+01 1.018944080e+02 1.045085662e+02 1.283361461e+01 2.555995882e+01 8.870757552e+01 1.717816878e+01 3.801743826e+01 1.50 9.209719484e+01 3.150887787e+01 8.134052419e+01 9.445671761e+01 9.645227207e+01 1.216719253e+01 2.260829952e+01 8.138870799e+01 1.531530724e+01 3.482840113e+01 1.52 8.489371623e+01 2.473694658e+01 7.278985727e+01 8.680553702e+01 8.809145630e+01 1.154418283e+01 2.025687381e+01 7.437698843e+01 1.380161221e+01 3.194218760e+01 1.54 7.781145282e+01 1.883900403e+01 6.398600528e+01 7.909972298e+01 7.956255314e+01 1.088930268e+01 1.852942346e+01 6.783269016e+01 1.249315441e+01 2.929340346e+01 1.56 7.105172206e+01 1.379718176e+01 5.479425796e+01 7.171325038e+01 7.136468426e+01 1.021570011e+01 1.731028487e+01 6.180555849e+01 1.115362620e+01 2.685370290e+01 1.58 6.489876543e+01 9.778383357e+00 4.550586908e+01 6.484972314e+01 6.368174605e+01 9.376883165e+00 1.630870688e+01 5.633400112e+01 9.773473320e+00 2.474474174e+01 1.60 5.952116250e+01 7.636064362e+00 3.666619406e+01 5.857816780e+01 5.658665980e+01 8.305025005e+00 1.535210717e+01 5.127370214e+01 8.441075927e+00 2.298554438e+01 1.62 5.481227759e+01 6.007678876e+00 2.855979450e+01 5.280198750e+01 5.004970392e+01 7.082125178e+00 1.439887930e+01 4.634076218e+01 7.242941465e+00 2.148379229e+01 1.64 5.048350831e+01 4.634274651e+00 2.147409678e+01 4.734630775e+01 4.398902121e+01 5.802787563e+00 1.339007170e+01 4.138347103e+01 6.210037426e+00 2.011243438e+01 1.66 4.601296617e+01 3.490584256e+00 1.609817083e+01 4.201825162e+01 3.823421940e+01 4.697950453e+00 1.230980471e+01 3.621308392e+01 5.185021692e+00 1.868105847e+01 1.68 4.096664024e+01 2.519911916e+00 1.377697095e+01 3.659567992e+01 3.263885649e+01 3.755659818e+00 1.123516094e+01 3.093076527e+01 4.109238174e+00 1.710699899e+01 1.70 3.576569058e+01 1.695194681e+00 1.180969734e+01 3.136057816e+01 2.742198346e+01 2.889599695e+00 1.017846166e+01 2.574294586e+01 2.981851808e+00 1.534565308e+01 1.72 3.051929560e+01 9.995100873e-01 9.962841826e+00 2.634416545e+01 2.258375083e+01 2.076204727e+00 9.138696251e+00 2.083612504e+01 1.918647700e+00 1.339590396e+01 1.74 2.529554847e+01 4.120427057e-01 8.193854859e+00 2.150993453e+01 1.804207682e+01 1.320475228e+00 8.148722458e+00 1.625673934e+01 1.051008689e+00 1.130407794e+01 1.76 2.024034778e+01 -5.286890401e-02 6.531372475e+00 1.691274113e+01 1.383382053e+01 7.203914631e-01 7.257781411e+00 1.203587579e+01 3.006868372e-01 9.173391985e+00 1.78 1.555190673e+01 -3.816206890e-01 5.058547603e+00 1.270567786e+01 1.009691303e+01 3.925461013e-01 6.444915044e+00 8.200645453e+00 -3.649622324e-01 7.154784287e+00 1.80 1.124350565e+01 -6.071693018e-01 3.766572004e+00 8.895054724e+00 7.419413179e+00 1.738638160e-01 5.681906544e+00 5.003533359e+00 -9.482674169e-01 5.323954113e+00 1.82 7.303940195e+00 -5.322276146e-01 2.647206716e+00 5.906676644e+00 5.604098126e+00 -1.350348892e-02 4.935929331e+00 3.436507242e+00 -1.456901276e+00 3.602169979e+00 1.84 4.498689357e+00 -3.576414670e-01 1.689552874e+00 4.253553831e+00 4.101489494e+00 -1.932442859e-01 4.188784444e+00 2.239773535e+00 -1.912786091e+00 1.895316474e+00 1.86 3.043840920e+00 -2.175087873e-01 9.049748919e-01 2.928794400e+00 2.832935193e+00 -3.820977672e-01 3.418647926e+00 1.276351795e+00 -2.312702077e+00 4.326422118e-01 1.88 1.942115752e+00 -1.199526943e-01 2.863241425e-01 1.831356588e+00 1.750536035e+00 -5.921356822e-01 2.610544761e+00 4.729215895e-01 -2.655989986e+00 -3.904523578e-01 1.90 1.021576343e+00 -1.332367991e-01 -1.889972430e-01 9.149056896e-01 8.435326161e-01 -8.370719833e-01 1.784835088e+00 -1.898947199e-01 -2.949111519e+00 -1.044880997e+00 1.92 2.610539460e-01 -1.878601026e-01 -5.257077076e-01 1.586267808e-01 9.620325843e-02 -1.119153925e+00 9.863881668e-01 -7.284595632e-01 -3.202235887e+00 -1.576863196e+00 1.94 -3.581875825e-01 -1.899141001e-01 -6.071270589e-01 -4.544482962e-01 -5.085104022e-01 -1.368580691e+00 2.371180222e-01 -1.158029995e+00 -3.415912382e+00 -1.998183250e+00 1.96 -8.549398135e-01 -1.725800184e-01 -1.216885194e-01 -9.423374473e-01 -9.889064920e-01 -1.561809836e+00 -4.515896420e-01 -1.494850265e+00 -3.590567228e+00 -2.316933396e+00 1.98 -1.251444694e+00 -8.303831368e-02 5.442700814e-01 -1.326171128e+00 -1.365453407e+00 -1.688461720e+00 -1.061712298e+00 -1.743692132e+00 -3.726767542e+00 -2.534694747e+00 2.00 -1.569248523e+00 2.656352869e-03 1.282667627e+00 -1.626895986e+00 -1.657836272e+00 -1.743542783e+00 -1.585447241e+00 -1.875026367e+00 -3.822323889e+00 -2.696141844e+00 2.02 -1.804453909e+00 4.455465403e-02 2.003856879e+00 -1.844333893e+00 -1.877630268e+00 -1.734856429e+00 -2.044349658e+00 -1.927428895e+00 -3.886368964e+00 -2.815128148e+00 2.04 -1.925856341e+00 3.045114085e-02 2.638269845e+00 -1.973300508e+00 -1.993651233e+00 -1.673402245e+00 -2.449576799e+00 -1.720548516e+00 -3.928146073e+00 -2.833530000e+00 2.06 -1.972522027e+00 -5.038387892e-02 3.143060269e+00 -2.010423450e+00 -2.032514158e+00 -1.570773532e+00 -2.750727478e+00 -1.093819351e+00 -3.953264953e+00 -2.700118407e+00 2.08 -1.759664784e+00 -2.108173228e-01 3.457937303e+00 -1.875974862e+00 -1.969150498e+00 -1.484250275e+00 -2.971334250e+00 -5.600845419e-01 -3.969026549e+00 -2.573498668e+00 2.10 -1.110535458e+00 -4.696011153e-01 3.517164629e+00 -1.174016185e+00 -1.374898344e+00 -1.429228104e+00 -3.143127344e+00 -1.578493563e-01 -3.978012776e+00 -2.574665539e+00 2.12 -5.488965952e-01 -8.226512667e-01 3.269333090e+00 -4.806009379e-01 -6.448834151e-01 -1.395437092e+00 -3.287028031e+00 1.130137857e-01 -3.980953002e+00 -2.710925927e+00 2.14 -1.312022767e-01 -1.256793426e+00 2.688825158e+00 8.358807467e-02 -1.847540252e-02 -1.373475366e+00 -3.425349416e+00 2.913530695e-01 -3.978352831e+00 -2.976876014e+00 2.16 1.275798518e-01 -1.750050250e+00 1.791835663e+00 4.826284886e-01 4.526951870e-01 -1.348038394e+00 -3.557177783e+00 4.132205747e-01 -3.967029151e+00 -3.328427627e+00 2.18 2.472694399e-01 -2.272488092e+00 6.359192291e-01 7.068894887e-01 7.343347551e-01 -1.303044462e+00 -3.679628074e+00 4.686115389e-01 -3.938119929e+00 -3.595735187e+00 2.20 2.910563594e-01 -2.761637176e+00 -6.524504580e-01 7.847578575e-01 8.239373097e-01 -1.228839263e+00 -3.790531184e+00 4.644093713e-01 -3.883677741e+00 -3.742301432e+00 2.22 3.369848671e-01 -3.065929424e+00 -1.924671534e+00 7.719474756e-01 7.507022398e-01 -1.125056618e+00 -3.888147351e+00 4.119722063e-01 -3.798173638e+00 -3.826918210e+00 2.24 3.663551963e-01 -3.266897196e+00 -2.631153343e+00 6.739117489e-01 5.293036336e-01 -9.983951784e-01 -3.970968024e+00 2.878786833e-01 -3.680226199e+00 -3.892071493e+00 2.26 3.584163583e-01 -3.442672857e+00 -2.892785920e+00 5.006012224e-01 2.006948283e-01 -8.615254565e-01 -4.038475847e+00 6.040070852e-02 -3.536821176e+00 -3.939784385e+00 2.28 2.970607460e-01 -3.608123210e+00 -3.078378303e+00 2.779759520e-01 -1.664496161e-01 -7.307412601e-01 -4.089808501e+00 -2.881952188e-01 -3.401469219e+00 -3.970050462e+00 2.30 1.699928724e-01 -3.761461694e+00 -3.191187786e+00 4.398261249e-02 -4.837528215e-01 -6.256192265e-01 -4.124372957e+00 -7.598896503e-01 -3.281186288e+00 -3.984064191e+00 2.32 -5.106721584e-02 -3.899421045e+00 -3.264405563e+00 -2.211909469e-01 -7.626671093e-01 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