# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Bonny-G-Grigorev-P-Terentyev-D--W-H-He-2 # implementation = 2014--Bonny-G--W-H-He-2--LAMMPS--ipr1 # composition = HeW3 # 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 3.269278995e+02 nan nan 0.88 3.019732821e+02 nan nan 0.90 2.790226242e+02 nan nan 0.92 2.577653430e+02 nan nan 0.94 2.383166161e+02 nan nan 0.96 2.207033938e+02 nan nan 0.98 2.048026975e+02 2.816025260e+02 3.087001313e+02 1.00 1.900928872e+02 2.620327193e+02 2.871956679e+02 1.02 1.763866296e+02 2.436988932e+02 2.679428053e+02 1.04 1.636622543e+02 2.268964446e+02 2.503048489e+02 1.06 1.517714226e+02 2.115216839e+02 2.339763772e+02 1.08 1.405867317e+02 1.974084461e+02 2.188782814e+02 1.10 1.301729216e+02 1.843061085e+02 2.049398980e+02 1.12 1.205714709e+02 1.720579396e+02 1.918012862e+02 1.14 1.118574996e+02 1.606019511e+02 1.792683991e+02 1.16 1.039143775e+02 1.499656198e+02 1.673170197e+02 1.18 9.670353264e+01 1.399961531e+02 1.562445378e+02 1.20 9.018428159e+01 1.306078551e+02 1.462068354e+02 1.22 8.418287219e+01 1.218309844e+02 1.369292070e+02 1.24 7.857503561e+01 1.137096357e+02 1.282690822e+02 1.26 7.325740455e+01 1.062504599e+02 1.201750359e+02 1.28 6.819213796e+01 9.933378575e+01 1.125732371e+02 1.30 6.340541617e+01 9.285541574e+01 1.054534575e+02 1.32 5.894839340e+01 8.680361498e+01 9.891017093e+01 1.34 5.477134471e+01 8.113777725e+01 9.293530025e+01 1.36 5.077071241e+01 7.579186514e+01 8.732031840e+01 1.38 4.693239512e+01 7.087969525e+01 8.195798898e+01 1.40 4.333827086e+01 6.644100242e+01 7.684711724e+01 1.42 4.012147319e+01 6.230988057e+01 7.197284663e+01 1.44 3.722362879e+01 5.839797744e+01 6.732434226e+01 1.46 3.450384269e+01 5.467939097e+01 6.290506244e+01 1.48 3.194738424e+01 5.115961989e+01 5.871080739e+01 1.50 2.955351202e+01 4.783615270e+01 5.475368347e+01 1.52 2.731702506e+01 4.467811657e+01 5.113555279e+01 1.54 2.523835287e+01 4.166440300e+01 4.790496339e+01 1.56 2.330429130e+01 3.878779373e+01 4.495299863e+01 1.58 2.148529293e+01 3.605271457e+01 4.218110651e+01 1.60 1.974573494e+01 3.349043297e+01 3.956956254e+01 1.62 1.806654423e+01 3.116275203e+01 3.711229173e+01 1.64 1.644432115e+01 2.906478068e+01 3.479916993e+01 1.66 1.491933657e+01 2.711259149e+01 3.261719586e+01 1.68 1.351081711e+01 2.526301070e+01 3.056185500e+01 1.70 1.221289720e+01 2.350514879e+01 2.862597834e+01 1.72 1.101728215e+01 2.183113565e+01 2.679848404e+01 1.74 9.912792185e+00 2.023013366e+01 2.505453929e+01 1.76 8.890699095e+00 1.871420937e+01 2.338190950e+01 1.78 7.939196313e+00 1.729288498e+01 2.177994347e+01 1.80 7.043584529e+00 1.596620031e+01 2.024928896e+01 1.82 6.201743470e+00 1.473013993e+01 1.878153502e+01 1.84 5.410777512e+00 1.356679280e+01 1.736541894e+01 1.86 4.670434997e+00 1.246569182e+01 1.601422153e+01 1.88 3.980658288e+00 1.142092320e+01 1.474478631e+01 1.90 3.337659356e+00 1.042473131e+01 1.354356624e+01 1.92 2.737451235e+00 9.469031906e+00 1.238864560e+01 1.94 2.172833951e+00 8.542341568e+00 1.127276674e+01 1.96 1.636906479e+00 7.633682593e+00 1.019373538e+01 1.98 1.126471052e+00 6.743963633e+00 9.149511009e+00 2.00 6.344077054e-01 5.875615652e+00 8.138148864e+00 2.02 1.538604116e-01 5.037859558e+00 7.171201459e+00 2.04 -3.165606560e-01 4.247362641e+00 6.272121993e+00 2.06 -7.831455328e-01 3.505568171e+00 5.441110324e+00 2.08 -1.248747546e+00 2.812278530e+00 4.667867956e+00 2.10 -1.713263714e+00 2.167158825e+00 3.947382182e+00 2.12 -2.166542752e+00 1.566042605e+00 3.276426683e+00 2.14 -2.583332547e+00 1.002584957e+00 2.650348301e+00 2.16 -2.939263806e+00 4.756371548e-01 2.064382141e+00 2.18 -3.237303982e+00 -1.884016941e-02 1.513761797e+00 2.20 -3.499886185e+00 -4.832568542e-01 9.937747362e-01 2.22 -3.744734206e+00 -9.185186515e-01 5.019160852e-01 2.24 -3.971707255e+00 -1.325324587e+00 3.601083599e-02 2.26 -4.177481709e+00 -1.697632059e+00 -4.041524067e-01 2.28 -4.360246721e+00 -2.027272711e+00 -8.170159943e-01 2.30 -4.518633247e+00 -2.310919586e+00 -1.201595690e+00 2.32 -4.652275545e+00 -2.558565523e+00 -1.558330904e+00 2.34 -4.762791764e+00 -2.782402871e+00 -1.887861094e+00 2.36 -4.851604328e+00 -2.991300965e+00 -2.190852283e+00 2.38 -4.920805967e+00 -3.189213649e+00 -2.468630690e+00 2.40 -4.973198149e+00 -3.377998883e+00 -2.723217243e+00 2.42 -5.011597959e+00 -3.558713918e+00 -2.956655039e+00 2.44 -5.039501615e+00 -3.732414734e+00 -3.173406294e+00 2.46 -5.060631319e+00 -3.900125437e+00 -3.381641401e+00 2.48 -5.075799348e+00 -4.062570033e+00 -3.585313603e+00 2.50 -5.084686066e+00 -4.221034255e+00 -3.786019614e+00 2.52 -5.086879068e+00 -4.377295676e+00 -3.984557411e+00 2.54 -5.082298946e+00 -4.532399871e+00 -4.180145459e+00 2.56 -5.072142649e+00 -4.687214447e+00 -4.371774911e+00 2.58 -5.058099559e+00 -4.841590571e+00 -4.558231884e+00 2.60 -5.039932506e+00 -4.988121228e+00 -4.730224787e+00 2.62 -5.016316270e+00 -5.115855837e+00 -4.874191163e+00 2.64 -4.985128403e+00 -5.214174588e+00 -4.977157900e+00 2.66 -4.945259794e+00 -5.281066137e+00 -5.039076610e+00 2.68 -4.898423666e+00 -5.323213602e+00 -5.072478515e+00 2.70 -4.846443098e+00 -5.348651448e+00 -5.090372635e+00 2.72 -4.790239029e+00 -5.363048245e+00 -5.101794524e+00 2.74 -4.729805571e+00 -5.367523004e+00 -5.109800749e+00 2.76 -4.665489172e+00 -5.362342443e+00 -5.116363588e+00 2.78 -4.597292367e+00 -5.347260851e+00 -5.122289530e+00 2.80 -4.525188702e+00 -5.322009593e+00 -5.128335241e+00 2.82 -4.449148396e+00 -5.286290721e+00 -5.135257236e+00 2.84 -4.369137392e+00 -5.240249405e+00 -5.143655734e+00 2.86 -4.285116305e+00 -5.186182494e+00 -5.152506561e+00 2.88 -4.197052236e+00 -5.125856741e+00 -5.159879092e+00 2.90 -4.105076051e+00 -5.060155307e+00 -5.164499167e+00 2.92 -4.010966974e+00 -4.990645189e+00 -5.165501926e+00 2.94 -3.917177732e+00 -4.918989624e+00 -5.162023568e+00 2.96 -3.824453442e+00 -4.846837727e+00 -5.153409641e+00 2.98 -3.733176587e+00 -4.775817679e+00 -5.139841905e+00 3.00 -3.643623127e+00 -4.707267013e+00 -5.121468980e+00 3.02 -3.555911516e+00 -4.641695880e+00 -5.097838255e+00 3.04 -3.470141898e+00 -4.578451029e+00 -5.068433533e+00 3.06 -3.386407688e+00 -4.516668281e+00 -5.032723125e+00 3.08 -3.304794651e+00 -4.455385881e+00 -4.990158193e+00 3.10 -3.225389382e+00 -4.393608607e+00 -4.940205612e+00 3.12 -3.148327320e+00 -4.330468352e+00 -4.882492606e+00 3.14 -3.073832737e+00 -4.265454750e+00 -4.817395589e+00 3.16 -3.002057384e+00 -4.198522160e+00 -4.746950171e+00 3.18 -2.932835864e+00 -4.129690379e+00 -4.672703177e+00 3.20 -2.865923501e+00 -4.058979527e+00 -4.595051159e+00 3.22 -2.801076434e+00 -3.986409931e+00 -4.514302981e+00 3.24 -2.738051528e+00 -3.912002013e+00 -4.430765496e+00 3.26 -2.676606276e+00 -3.835776159e+00 -4.344743180e+00 3.28 -2.616498688e+00 -3.757752269e+00 -4.256537762e+00 3.30 -2.557487168e+00 -3.677937941e+00 -4.166447840e+00 3.32 -2.499330378e+00 -3.596382333e+00 -4.074768473e+00 3.34 -2.441787079e+00 -3.513963331e+00 -3.981812127e+00 3.36 -2.384615952e+00 -3.431991621e+00 -3.888044816e+00 3.38 -2.327575409e+00 -3.350874643e+00 -3.793998452e+00 3.40 -2.270423368e+00 -3.270652897e+00 -3.700199872e+00 3.42 -2.212924732e+00 -3.191363970e+00 -3.607169956e+00 3.44 -2.155022853e+00 -3.113043813e+00 -3.515423028e+00 3.46 -2.096839869e+00 -3.035726482e+00 -3.425466198e+00 3.48 -2.038504138e+00 -2.959443851e+00 -3.337724099e+00 3.50 -1.980141845e+00 -2.884225303e+00 -3.252258301e+00 3.52 -1.921880759e+00 -2.810099412e+00 -3.169025034e+00 3.54 -1.863851042e+00 -2.737069281e+00 -3.087938584e+00 3.56 -1.806157632e+00 -2.665063710e+00 -3.008800357e+00 3.58 -1.748900593e+00 -2.594000893e+00 -2.931395370e+00 3.60 -1.692178870e+00 -2.523799586e+00 -2.855509036e+00 3.62 -1.636090048e+00 -2.454379200e+00 -2.780968182e+00 3.64 -1.580729806e+00 -2.385699741e+00 -2.707741325e+00 3.66 -1.526191176e+00 -2.317823033e+00 -2.635827762e+00 3.68 -1.472564346e+00 -2.250827148e+00 -2.565227164e+00 3.70 -1.419935680e+00 -2.184790600e+00 -2.495939579e+00 3.72 -1.368386868e+00 -2.119792327e+00 -2.427965418e+00 3.74 -1.317994215e+00 -2.055911617e+00 -2.361305463e+00 3.76 -1.268827769e+00 -1.993228098e+00 -2.295960862e+00 3.78 -1.220950355e+00 -1.931821638e+00 -2.231933120e+00 3.80 -1.174415882e+00 -1.871772302e+00 -2.169222062e+00 3.82 -1.129269243e+00 -1.813160289e+00 -2.107821759e+00 3.84 -1.085542986e+00 -1.756065748e+00 -2.047813955e+00 3.86 -1.043301120e+00 -1.700560673e+00 -1.989600570e+00 3.88 -1.002704857e+00 -1.646626090e+00 -1.933466304e+00 3.90 -9.639089391e-01 -1.594185692e+00 -1.879330386e+00 3.92 -9.270398407e-01 -1.543161889e+00 -1.827028255e+00 3.94 -8.921922080e-01 -1.493476227e+00 -1.776395722e+00 3.96 -8.594988780e-01 -1.445049194e+00 -1.727268981e+00 3.98 -8.290739871e-01 -1.397799922e+00 -1.679484567e+00 4.00 -8.008732927e-01 -1.351646000e+00 -1.632879482e+00 4.02 -7.747586835e-01 -1.306502881e+00 -1.587291035e+00 4.04 -7.505328124e-01 -1.262283672e+00 -1.542557002e+00 4.06 -7.279564780e-01 -1.218897849e+00 -1.498515589e+00 4.08 -7.067858274e-01 -1.176252518e+00 -1.455005311e+00 4.10 -6.869768714e-01 -1.134293177e+00 -1.411865273e+00 4.12 -6.684375240e-01 -1.093007510e+00 -1.368935007e+00 4.14 -6.500207915e-01 -1.052354343e+00 -1.326054441e+00 4.16 -6.305195163e-01 -1.012350259e+00 -1.283063932e+00 4.18 -6.093266591e-01 -9.729732920e-01 -1.239804790e+00 4.20 -5.885767864e-01 -9.340972755e-01 -1.196173663e+00 4.22 -5.702404849e-01 -8.958418046e-01 -1.152198699e+00 4.24 -5.550154379e-01 -8.583206738e-01 -1.107924703e+00 4.26 -5.408713081e-01 -8.216972398e-01 -1.063401666e+00 4.28 -5.258041883e-01 -7.862219141e-01 -1.018683544e+00 4.30 -5.084790703e-01 -7.510124177e-01 -9.737778378e-01 4.32 -4.884454284e-01 -7.147866625e-01 -9.288550369e-01 4.34 -4.663732832e-01 -6.782164142e-01 -8.838190022e-01 4.36 -4.419079389e-01 -6.441577525e-01 -8.386498394e-01 4.38 -4.148851759e-01 -6.137677861e-01 -7.935815571e-01 4.40 -3.853689335e-01 -5.847034260e-01 -7.492151703e-01 4.42 -3.535932211e-01 -5.545661764e-01 -7.054166107e-01 4.44 -3.198895801e-01 -5.211565895e-01 -6.587476621e-01 4.46 -2.844942098e-01 -4.856357996e-01 -6.108728379e-01 4.48 -2.491114086e-01 -4.503416456e-01 -5.696781965e-01 4.50 -2.149410330e-01 -4.148226935e-01 -5.339067642e-01 4.52 -1.827435728e-01 -3.769061746e-01 -4.961519474e-01 4.54 -1.529820320e-01 -3.357498386e-01 -4.533744332e-01 4.56 -1.258980892e-01 -2.920762830e-01 -4.065925691e-01 4.58 -1.015728911e-01 -2.474574179e-01 -3.552625941e-01 4.60 -7.997482398e-02 -2.032594764e-01 -3.000739352e-01 4.62 -6.099636521e-02 -1.602791326e-01 -2.415845607e-01 4.64 -4.448188450e-02 -1.196218179e-01 -1.823677042e-01 4.66 -3.024804235e-02 -8.278863295e-02 -1.269104361e-01 4.68 -1.809823068e-02 -5.039447974e-02 -7.749693138e-02 4.70 -7.832307511e-03 -2.252346377e-02 -3.495990754e-02 4.72 7.429785404e-04 9.420088355e-04 7.162678788e-04 4.74 7.795302963e-03 2.022220188e-02 2.993974387e-02 4.76 1.347940693e-02 3.567338251e-02 5.331543546e-02 4.78 1.794258950e-02 4.773378887e-02 7.151812821e-02 4.80 2.132547467e-02 5.682876197e-02 8.521420741e-02 4.82 2.376323130e-02 6.335812215e-02 9.502937160e-02 4.84 2.538695286e-02 6.769664870e-02 1.015435583e-01 4.86 2.632498605e-02 7.019979558e-02 1.052995681e-01 4.88 2.670406541e-02 7.121083847e-02 1.068162557e-01 4.90 2.665032038e-02 7.106752102e-02 1.066012815e-01 4.92 2.628405452e-02 7.009081205e-02 1.051362181e-01 4.94 2.566017780e-02 6.842714081e-02 1.026407112e-01 4.96 2.481156491e-02 6.616417309e-02 9.924625963e-02 4.98 2.377109060e-02 6.338957493e-02 9.508436239e-02 5.00 2.257162964e-02 6.019101237e-02 9.028651855e-02 5.02 2.124605680e-02 5.665615146e-02 8.498422718e-02 5.04 1.982724684e-02 5.287265824e-02 7.930898735e-02 5.06 1.834807453e-02 4.892819875e-02 7.339229813e-02 5.08 1.684141464e-02 4.491043905e-02 6.736565857e-02 5.10 1.533958027e-02 4.090554740e-02 6.135832110e-02 5.12 1.386268012e-02 3.696714699e-02 5.545072049e-02 5.14 1.241900233e-02 3.311733955e-02 4.967600932e-02 5.16 1.101635018e-02 2.937693381e-02 4.406540072e-02 5.18 9.662526950e-03 2.576673853e-02 3.865010780e-02 5.20 8.365335922e-03 2.230756246e-02 3.346134369e-02 5.22 7.132580373e-03 1.902021433e-02 2.853032149e-02 5.24 5.972063585e-03 1.592550289e-02 2.388825434e-02 5.26 4.891588837e-03 1.304423690e-02 1.956635535e-02 5.28 3.898959409e-03 1.039722509e-02 1.559583764e-02 5.30 3.001978582e-03 8.005276218e-03 1.200791433e-02 5.32 2.208449635e-03 5.889199027e-03 8.833798540e-03 5.34 1.526175848e-03 4.069802261e-03 6.104703391e-03 5.36 9.630736619e-04 2.568196432e-03 3.852294648e-03 5.38 5.277683012e-04 1.407382137e-03 2.111073205e-03 5.40 2.291588164e-04 6.110901770e-04 9.166352655e-04 5.42 6.864063640e-05 1.830416971e-04 2.745625456e-04 5.44 8.861591333e-06 2.363091022e-05 3.544636533e-05 5.46 1.351912699e-09 3.605100530e-09 5.407650795e-09 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 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