# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Bonny-G-Grigorev-P-Terentyev-D--W-H-He-1 # implementation = 2014--Bonny-G--W-H-He-1--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 3.562538515e+02 nan nan 0.88 3.289435106e+02 nan nan 0.90 3.038306370e+02 nan nan 0.92 2.805903234e+02 nan nan 0.94 2.593160180e+02 nan nan 0.96 2.400115000e+02 nan nan 0.98 2.225330954e+02 3.069643978e+02 3.354107438e+02 1.00 2.063485310e+02 2.855045596e+02 3.121074044e+02 1.02 1.912624389e+02 2.653615790e+02 2.911783713e+02 1.04 1.772453161e+02 2.468517354e+02 2.719689664e+02 1.06 1.641401641e+02 2.298890786e+02 2.541559505e+02 1.08 1.518139314e+02 2.143071781e+02 2.376433562e+02 1.10 1.403355203e+02 1.998461670e+02 2.223444158e+02 1.12 1.297512243e+02 1.863397216e+02 2.078909950e+02 1.14 1.201350996e+02 1.737144962e+02 1.941011359e+02 1.16 1.113640151e+02 1.619860209e+02 1.809658423e+02 1.18 1.033927134e+02 1.509942693e+02 1.687908968e+02 1.20 9.617391287e+01 1.406502070e+02 1.577276448e+02 1.22 8.952728566e+01 1.309807543e+02 1.474953044e+02 1.24 8.332299687e+01 1.220266899e+02 1.379452131e+02 1.26 7.745523106e+01 1.137915527e+02 1.290197432e+02 1.28 7.188441480e+01 1.061526607e+02 1.206389257e+02 1.30 6.663499605e+01 9.900287880e+01 1.127888420e+02 1.32 6.175634575e+01 9.232825331e+01 1.055624476e+02 1.34 5.719675617e+01 8.608632042e+01 9.895016825e+01 1.36 5.285063792e+01 8.020917427e+01 9.274173462e+01 1.38 4.870185791e+01 7.480871063e+01 8.682807444e+01 1.40 4.483026248e+01 6.992263131e+01 8.120615686e+01 1.42 4.136695348e+01 6.538290928e+01 7.585928968e+01 1.44 3.825152589e+01 6.109898948e+01 7.077483901e+01 1.46 3.534105306e+01 5.704276278e+01 6.595452807e+01 1.48 3.261877260e+01 5.321752087e+01 6.139242846e+01 1.50 3.008191142e+01 4.961854523e+01 5.709894699e+01 1.52 2.772322466e+01 4.621275597e+01 5.317447169e+01 1.54 2.554104426e+01 4.297683753e+01 4.966610644e+01 1.56 2.351998844e+01 3.990136463e+01 4.646346706e+01 1.58 2.162828314e+01 3.698855603e+01 4.346652638e+01 1.60 1.982807776e+01 3.426747212e+01 4.065401538e+01 1.62 1.809807145e+01 3.179770897e+01 3.801827760e+01 1.64 1.643263681e+01 2.957216847e+01 3.554760708e+01 1.66 1.486981695e+01 2.750486556e+01 3.322742070e+01 1.68 1.342661073e+01 2.555197160e+01 3.105162213e+01 1.70 1.209492486e+01 2.370271005e+01 2.901146057e+01 1.72 1.086500519e+01 2.194933162e+01 2.709427233e+01 1.74 9.727025679e+00 2.028110330e+01 2.527364280e+01 1.76 8.674229737e+00 1.870955472e+01 2.353575557e+01 1.78 7.696748212e+00 1.724281996e+01 2.187837762e+01 1.80 6.781735636e+00 1.587948105e+01 2.030057490e+01 1.82 5.927477260e+00 1.461406424e+01 1.879235465e+01 1.84 5.130235874e+00 1.342719737e+01 1.734087232e+01 1.86 4.388877484e+00 1.230689355e+01 1.595782692e+01 1.88 3.702462120e+00 1.124563830e+01 1.465848015e+01 1.90 3.066319418e+00 1.023406631e+01 1.342770315e+01 1.92 2.475580078e+00 9.262853478e+00 1.224250239e+01 1.94 1.922161791e+00 8.320927746e+00 1.109655840e+01 1.96 1.398277216e+00 7.398222636e+00 9.989119089e+00 1.98 8.998577580e-01 6.496559551e+00 8.919586120e+00 2.00 4.194083700e-01 5.619282208e+00 7.887456921e+00 2.02 -4.992871401e-02 4.776300260e+00 6.905390177e+00 2.04 -5.095361774e-01 3.984073756e+00 5.996593361e+00 2.06 -9.656969128e-01 3.243614715e+00 5.160649244e+00 2.08 -1.421257105e+00 2.554294271e+00 4.386632399e+00 2.10 -1.876106628e+00 1.915346281e+00 3.668903187e+00 2.12 -2.320087056e+00 1.322173047e+00 3.003608357e+00 2.14 -2.727939132e+00 7.679984078e-01 2.385464311e+00 2.16 -3.075286421e+00 2.512423872e-01 1.809058592e+00 2.18 -3.365089232e+00 -2.325656301e-01 1.268972022e+00 2.20 -3.619773532e+00 -6.862667321e-01 7.598392932e-01 2.22 -3.857055972e+00 -1.111124818e+00 2.786124078e-01 2.24 -4.076788616e+00 -1.507904673e+00 -1.769881822e-01 2.26 -4.275640699e+00 -1.870556353e+00 -6.071687596e-01 2.28 -4.451794232e+00 -2.190904159e+00 -1.010366565e+00 2.30 -4.603873026e+00 -2.465613792e+00 -1.385592251e+00 2.32 -4.731504199e+00 -2.704670750e+00 -1.733280115e+00 2.34 -4.836298755e+00 -2.920260041e+00 -2.054064505e+00 2.36 -4.919671976e+00 -3.121243655e+00 -2.348606334e+00 2.38 -4.983709449e+00 -3.311568098e+00 -2.618226708e+00 2.40 -5.031205500e+00 -3.493083986e+00 -2.864941445e+00 2.42 -5.064970069e+00 -3.666841228e+00 -3.090788531e+00 2.44 -5.088492233e+00 -3.833888464e+00 -3.300225071e+00 2.46 -5.105487051e+00 -3.995242455e+00 -3.501416347e+00 2.48 -5.116759656e+00 -4.151619870e+00 -3.698310490e+00 2.50 -5.121983270e+00 -4.304299095e+00 -3.892499105e+00 2.52 -5.120738345e+00 -4.455050365e+00 -4.084775056e+00 2.54 -5.112938330e+00 -4.604911912e+00 -4.274351697e+00 2.56 -5.099773031e+00 -4.754744001e+00 -4.460215073e+00 2.58 -5.082924689e+00 -4.904390456e+00 -4.641146186e+00 2.60 -5.062148988e+00 -5.046436923e+00 -4.807848336e+00 2.62 -5.036113567e+00 -5.169925476e+00 -4.946753955e+00 2.64 -5.002688835e+00 -5.264228965e+00 -5.044884819e+00 2.66 -4.960758538e+00 -5.327328705e+00 -5.102187430e+00 2.68 -4.912028755e+00 -5.365900471e+00 -5.131187899e+00 2.70 -4.858315425e+00 -5.387971386e+00 -5.144890135e+00 2.72 -4.800532341e+00 -5.399202679e+00 -5.152324580e+00 2.74 -4.738666474e+00 -5.400706019e+00 -5.156542690e+00 2.76 -4.673057128e+00 -5.392740781e+00 -5.159511633e+00 2.78 -4.603699697e+00 -5.375053913e+00 -5.162032787e+00 2.80 -4.530560582e+00 -5.347369439e+00 -5.164857706e+00 2.82 -4.453602861e+00 -5.309382069e+00 -5.168737795e+00 2.84 -4.372785332e+00 -5.261229630e+00 -5.174268162e+00 2.86 -4.288061469e+00 -5.205201630e+00 -5.180419520e+00 2.88 -4.199391230e+00 -5.143057481e+00 -5.185256136e+00 2.90 -4.106898337e+00 -5.075673001e+00 -5.187498737e+00 2.92 -4.012354872e+00 -5.004607845e+00 -5.186277353e+00 2.94 -3.918206418e+00 -4.931517909e+00 -5.180723071e+00 2.96 -3.825190950e+00 -4.858044965e+00 -5.170176327e+00 2.98 -3.733683810e+00 -4.785809854e+00 -5.154813774e+00 3.00 -3.643953812e+00 -4.716142766e+00 -5.134778916e+00 3.02 -3.556112268e+00 -4.649546512e+00 -5.109614035e+00 3.04 -3.470252180e+00 -4.585360554e+00 -5.078797821e+00 3.06 -3.386459820e+00 -4.522715180e+00 -5.041793474e+00 3.08 -3.304813810e+00 -4.460645116e+00 -4.998047046e+00 3.10 -3.225393602e+00 -4.398151732e+00 -4.947020300e+00 3.12 -3.148327492e+00 -4.334363514e+00 -4.888335349e+00 3.14 -3.073832737e+00 -4.268766688e+00 -4.822363496e+00 3.16 -3.002057384e+00 -4.201312206e+00 -4.751135241e+00 3.18 -2.932835864e+00 -4.132016459e+00 -4.676192297e+00 3.20 -2.865923501e+00 -4.060896158e+00 -4.597926105e+00 3.22 -2.801076434e+00 -3.987968223e+00 -4.516640419e+00 3.24 -2.738051528e+00 -3.913249669e+00 -4.432636980e+00 3.26 -2.676606276e+00 -3.836757474e+00 -4.346215152e+00 3.28 -2.616498688e+00 -3.758508131e+00 -4.257671555e+00 3.30 -2.557487168e+00 -3.678505832e+00 -4.167299676e+00 3.32 -2.499330378e+00 -3.596796325e+00 -4.075389461e+00 3.34 -2.441787079e+00 -3.514254091e+00 -3.982248267e+00 3.36 -2.384615952e+00 -3.432186407e+00 -3.888336996e+00 3.38 -2.327575409e+00 -3.350997307e+00 -3.794182448e+00 3.40 -2.270423368e+00 -3.270723883e+00 -3.700306351e+00 3.42 -2.212924732e+00 -3.191400315e+00 -3.607224474e+00 3.44 -2.155022853e+00 -3.113059147e+00 -3.515446027e+00 3.46 -2.096839869e+00 -3.035731025e+00 -3.425473013e+00 3.48 -2.038504138e+00 -2.959444419e+00 -3.337724951e+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