# 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 = HeW # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan 1.831085086e+02 1.831085086e+02 nan nan 0.78 nan nan nan nan 1.667150439e+02 1.667150439e+02 nan nan 0.80 nan nan nan nan 1.520093166e+02 1.520093166e+02 nan nan 0.82 nan nan nan nan 1.390121907e+02 1.390121907e+02 nan nan 0.84 nan nan nan nan 1.272571660e+02 1.272571660e+02 nan nan 0.86 1.960511880e+02 1.960511880e+02 nan nan 1.164562794e+02 1.164562794e+02 nan nan 0.88 1.806370343e+02 1.806370343e+02 nan nan 1.065536579e+02 1.065536579e+02 nan nan 0.90 1.666051932e+02 1.666051932e+02 nan nan 9.744261575e+01 9.744261575e+01 nan nan 0.92 1.537375660e+02 1.537375660e+02 nan nan 8.906384212e+01 8.906384212e+01 nan nan 0.94 1.421167428e+02 1.421167428e+02 nan nan 8.170809809e+01 8.170809809e+01 nan nan 0.96 1.315349237e+02 1.315349237e+02 nan nan 7.528901802e+01 7.528901802e+01 nan nan 0.98 1.216747392e+02 1.216747392e+02 1.691602967e+02 1.691602967e+02 6.945914800e+01 6.945914800e+01 1.788233843e+02 1.788233843e+02 1.00 1.125144353e+02 1.125144353e+02 1.571994974e+02 1.571994974e+02 6.415385356e+01 6.415385356e+01 1.661038336e+02 1.661038336e+02 1.02 1.039900787e+02 1.039900787e+02 1.461319812e+02 1.461319812e+02 5.928246470e+01 5.928246470e+01 1.544877296e+02 1.544877296e+02 1.04 9.602409536e+01 9.602409536e+01 1.361172466e+02 1.361172466e+02 5.477690984e+01 5.477690984e+01 1.437941772e+02 1.437941772e+02 1.06 8.857927887e+01 8.857927887e+01 1.267485785e+02 1.267485785e+02 5.056706265e+01 5.056706265e+01 1.339290594e+02 1.339290594e+02 1.08 8.186052123e+01 8.186052123e+01 1.178932932e+02 1.178932932e+02 4.658113692e+01 4.658113692e+01 1.248398615e+02 1.248398615e+02 1.10 7.590973686e+01 7.590973686e+01 1.095789347e+02 1.095789347e+02 4.281123098e+01 4.281123098e+01 1.163362404e+02 1.163362404e+02 1.12 7.043215905e+01 7.043215905e+01 1.017875825e+02 1.017875825e+02 3.923837709e+01 3.923837709e+01 1.083060340e+02 1.083060340e+02 1.14 6.535795910e+01 6.535795910e+01 9.448533628e+01 9.448533628e+01 3.583530236e+01 3.583530236e+01 1.007670084e+02 1.007670084e+02 1.16 6.064202449e+01 6.064202449e+01 8.765828121e+01 8.765828121e+01 3.263913902e+01 3.263913902e+01 9.372128493e+01 9.372128493e+01 1.18 5.623174295e+01 5.623174295e+01 8.121992241e+01 8.121992241e+01 2.962201299e+01 2.962201299e+01 8.708985299e+01 8.708985299e+01 1.20 5.210531374e+01 5.210531374e+01 7.514945653e+01 7.514945653e+01 2.676701885e+01 2.676701885e+01 8.086464134e+01 8.086464134e+01 1.22 4.823494971e+01 4.823494971e+01 6.946222221e+01 6.946222221e+01 2.407184744e+01 2.407184744e+01 7.502192043e+01 7.502192043e+01 1.24 4.457328522e+01 4.457328522e+01 6.417053911e+01 6.417053911e+01 2.155467718e+01 2.155467718e+01 6.953861433e+01 6.953861433e+01 1.26 4.110871710e+01 4.110871710e+01 5.931464386e+01 5.931464386e+01 1.928033136e+01 1.928033136e+01 6.441439008e+01 6.441439008e+01 1.28 3.783950571e+01 3.783950571e+01 5.484122574e+01 5.484122574e+01 1.722466739e+01 1.722466739e+01 5.968106394e+01 5.968106394e+01 1.30 3.473400072e+01 3.473400072e+01 5.070683033e+01 5.070683033e+01 1.535966791e+01 1.535966791e+01 5.531114846e+01 5.531114846e+01 1.32 3.178970013e+01 3.178970013e+01 4.693386812e+01 4.693386812e+01 1.366218052e+01 1.366218052e+01 5.129384472e+01 5.129384472e+01 1.34 2.902655311e+01 2.902655311e+01 4.350724703e+01 4.350724703e+01 1.210515016e+01 1.210515016e+01 4.762270283e+01 4.762270283e+01 1.36 2.641763969e+01 2.641763969e+01 4.033757897e+01 4.033757897e+01 1.066461009e+01 1.066461009e+01 4.421720246e+01 4.421720246e+01 1.38 2.395092565e+01 2.395092565e+01 3.737262705e+01 3.737262705e+01 9.329856448e+00 9.329856448e+00 4.102369868e+01 4.102369868e+01 1.40 2.162333791e+01 2.162333791e+01 3.459552288e+01 3.459552288e+01 8.101702366e+00 8.101702366e+00 3.802549804e+01 3.802549804e+01 1.42 1.943230702e+01 1.943230702e+01 3.199202095e+01 3.199202095e+01 6.982339268e+00 6.982339268e+00 3.521204510e+01 3.521204510e+01 1.44 1.741989071e+01 1.741989071e+01 2.954355956e+01 2.954355956e+01 5.968914895e+00 5.968914895e+00 3.257340561e+01 3.257340561e+01 1.46 1.560358209e+01 1.560358209e+01 2.724420917e+01 2.724420917e+01 5.057279360e+00 5.057279360e+00 3.009694547e+01 3.009694547e+01 1.48 1.395524165e+01 1.395524165e+01 2.508992603e+01 2.508992603e+01 4.240558756e+00 4.240558756e+00 2.776696055e+01 2.776696055e+01 1.50 1.245842794e+01 1.245842794e+01 2.306480474e+01 2.306480474e+01 3.504907896e+00 3.504907896e+00 2.558109151e+01 2.558109151e+01 1.52 1.109589217e+01 1.109589217e+01 2.114218920e+01 2.114218920e+01 2.823167039e+00 2.823167039e+00 2.354534374e+01 2.354534374e+01 1.54 9.848216765e+00 9.848216765e+00 1.931535134e+01 1.931535134e+01 2.182298241e+00 2.182298241e+00 2.169042396e+01 2.169042396e+01 1.56 8.696399045e+00 8.696399045e+00 1.758522655e+01 1.758522655e+01 1.576935427e+00 1.576935427e+00 2.003035784e+01 2.003035784e+01 1.58 7.628612046e+00 7.628612046e+00 1.595297704e+01 1.595297704e+01 1.007120049e+00 1.007120049e+00 1.852679086e+01 1.852679086e+01 1.60 6.640975847e+00 6.640975847e+00 1.443556101e+01 1.443556101e+01 4.984626701e-01 4.984626701e-01 1.714005335e+01 1.714005335e+01 1.62 5.736123902e+00 5.736123902e+00 1.308735508e+01 1.308735508e+01 1.041384322e-01 1.041384322e-01 1.585647570e+01 1.585647570e+01 1.64 4.914186817e+00 4.914186817e+00 1.191066203e+01 1.191066203e+01 -1.748791056e-01 -1.748791056e-01 1.466917866e+01 1.466917866e+01 1.66 4.172326614e+00 4.172326614e+00 1.084755113e+01 1.084755113e+01 -3.928019492e-01 -3.928019492e-01 1.357212592e+01 1.357212592e+01 1.68 3.507247839e+00 3.507247839e+00 9.861219885e+00 9.861219885e+00 -5.820661014e-01 -5.820661014e-01 1.255522343e+01 1.255522343e+01 1.70 2.913893440e+00 2.913893440e+00 8.938770391e+00 8.938770391e+00 -7.514576333e-01 -7.514576333e-01 1.160797024e+01 1.160797024e+01 1.72 2.385811915e+00 2.385811915e+00 8.071187933e+00 8.071187933e+00 -9.060741899e-01 -9.060741899e-01 1.072158501e+01 1.072158501e+01 1.74 1.905788837e+00 1.905788837e+00 7.250773951e+00 7.250773951e+00 -1.050667714e+00 -1.050667714e+00 9.891020214e+00 9.891020214e+00 1.76 1.458468893e+00 1.458468893e+00 6.490218618e+00 6.490218618e+00 -1.184531850e+00 -1.184531850e+00 9.112154606e+00 9.112154606e+00 1.78 1.036373434e+00 1.036373434e+00 5.796183760e+00 5.796183760e+00 -1.302534869e+00 -1.302534869e+00 8.385893782e+00 8.385893782e+00 1.80 6.360597371e-01 6.360597371e-01 5.166856937e+00 5.166856937e+00 -1.402374760e+00 -1.402374760e+00 7.718963387e+00 7.718963387e+00 1.82 2.565102283e-01 2.565102283e-01 4.599321395e+00 4.599321395e+00 -1.482992507e+00 -1.482992507e+00 7.108186342e+00 7.108186342e+00 1.84 -9.065415564e-02 -9.065415564e-02 4.087031423e+00 4.087031423e+00 -1.546274473e+00 -1.546274473e+00 6.535036498e+00 6.535036498e+00 1.86 -3.713728014e-01 -3.713728014e-01 3.623009153e+00 3.623009153e+00 -1.591858049e+00 -1.591858049e+00 5.987590874e+00 5.987590874e+00 1.88 -5.628768794e-01 -5.628768794e-01 3.200839658e+00 3.200839658e+00 -1.618227957e+00 -1.618227957e+00 5.463015154e+00 5.463015154e+00 1.90 -6.921498772e-01 -6.921498772e-01 2.814087646e+00 2.814087646e+00 -1.623846781e+00 -1.623846781e+00 4.959511659e+00 4.959511659e+00 1.92 -7.952726039e-01 -7.952726039e-01 2.458023128e+00 2.458023128e+00 -1.608093975e+00 -1.608093975e+00 4.478991310e+00 4.478991310e+00 1.94 -8.884947895e-01 -8.884947895e-01 2.127792952e+00 2.127792952e+00 -1.576476146e+00 -1.576476146e+00 4.025344801e+00 4.025344801e+00 1.96 -9.777527402e-01 -9.777527402e-01 1.819092514e+00 1.819092514e+00 -1.535540724e+00 -1.535540724e+00 3.607301441e+00 3.607301441e+00 1.98 -1.067069969e+00 -1.067069969e+00 1.532160538e+00 1.532160538e+00 -1.487567539e+00 -1.487567539e+00 3.218630209e+00 3.218630209e+00 2.00 -1.160422271e+00 -1.160422271e+00 1.265940912e+00 1.265940912e+00 -1.434613902e+00 -1.434613902e+00 2.851784155e+00 2.851784155e+00 2.02 -1.259844543e+00 -1.259844543e+00 1.018039544e+00 1.018039544e+00 -1.378508365e+00 -1.378508365e+00 2.504619769e+00 2.504619769e+00 2.04 -1.360992601e+00 -1.360992601e+00 7.877506100e-01 7.877506100e-01 -1.320176637e+00 -1.320176637e+00 2.175129842e+00 2.175129842e+00 2.06 -1.459857728e+00 -1.459857728e+00 5.746001992e-01 5.746001992e-01 -1.260525158e+00 -1.260525158e+00 1.861306295e+00 1.861306295e+00 2.08 -1.553611051e+00 -1.553611051e+00 3.776666940e-01 3.776666940e-01 -1.200896906e+00 -1.200896906e+00 1.563299343e+00 1.563299343e+00 2.10 -1.640142284e+00 -1.640142284e+00 1.959402130e-01 1.959402130e-01 -1.142671274e+00 -1.142671274e+00 1.281161083e+00 1.281161083e+00 2.12 -1.719353322e+00 -1.719353322e+00 2.478340001e-02 2.478340001e-02 -1.087202517e+00 -1.087202517e+00 1.014375108e+00 1.014375108e+00 2.14 -1.789834951e+00 -1.789834951e+00 -1.426375617e-01 -1.426375617e-01 -1.035531694e+00 -1.035531694e+00 7.625466426e-01 7.625466426e-01 2.16 -1.849459581e+00 -1.849459581e+00 -3.082384229e-01 -3.082384229e-01 -9.876309346e-01 -9.876309346e-01 5.259265623e-01 5.259265623e-01 2.18 -1.896064240e+00 -1.896064240e+00 -4.729464496e-01 -4.729464496e-01 -9.430592016e-01 -9.430592016e-01 3.049066733e-01 3.049066733e-01 2.20 -1.927578956e+00 -1.927578956e+00 -6.362957683e-01 -6.362957683e-01 -9.009790057e-01 -9.009790057e-01 9.939208892e-02 9.939208892e-02 2.22 -1.943139216e+00 -1.943139216e+00 -7.974626970e-01 -7.974626970e-01 -8.606302367e-01 -8.606302367e-01 -9.216561926e-02 -9.216561926e-02 2.24 -1.946797546e+00 -1.946797546e+00 -9.550674435e-01 -9.550674435e-01 -8.218841819e-01 -8.218841819e-01 -2.710169172e-01 -2.710169172e-01 2.26 -1.942010288e+00 -1.942010288e+00 -1.101000787e+00 -1.101000787e+00 -7.848481664e-01 -7.848481664e-01 -4.381497944e-01 -4.381497944e-01 2.28 -1.929594064e+00 -1.929594064e+00 -1.225062908e+00 -1.225062908e+00 -7.496336739e-01 -7.496336739e-01 -5.942040674e-01 -5.942040674e-01 2.30 -1.910269432e+00 -1.910269432e+00 -1.321927039e+00 -1.321927039e+00 -7.163554780e-01 -7.163554780e-01 -7.397440549e-01 -7.397440549e-01 2.32 -1.884754793e+00 -1.884754793e+00 -1.399614031e+00 -1.399614031e+00 -6.851314109e-01 -6.851314109e-01 -8.755504698e-01 -8.755504698e-01 2.34 -1.853764742e+00 -1.853764742e+00 -1.468372971e+00 -1.468372971e+00 -6.560726803e-01 -6.560726803e-01 -1.002492552e+00 -1.002492552e+00 2.36 -1.818016967e+00 -1.818016967e+00 -1.535019248e+00 -1.535019248e+00 -6.295548044e-01 -6.295548044e-01 -1.122505304e+00 -1.122505304e+00 2.38 -1.778441773e+00 -1.778441773e+00 -1.601190835e+00 -1.601190835e+00 -6.065125208e-01 -6.065125208e-01 -1.237891687e+00 -1.237891687e+00 2.40 -1.736192563e+00 -1.736192563e+00 -1.667101150e+00 -1.667101150e+00 -5.866908363e-01 -5.866908363e-01 -1.349842009e+00 -1.349842009e+00 2.42 -1.692422341e+00 -1.692422341e+00 -1.732542081e+00 -1.732542081e+00 -5.693947376e-01 -5.693947376e-01 -1.459359463e+00 -1.459359463e+00 2.44 -1.648270207e+00 -1.648270207e+00 -1.797306000e+00 -1.797306000e+00 -5.539299266e-01 -5.539299266e-01 -1.566936005e+00 -1.566936005e+00 2.46 -1.604816311e+00 -1.604816311e+00 -1.861126933e+00 -1.861126933e+00 -5.396050576e-01 -5.396050576e-01 -1.672678703e+00 -1.672678703e+00 2.48 -1.562552053e+00 -1.562552053e+00 -1.922957311e+00 -1.922957311e+00 -5.257317624e-01 -5.257317624e-01 -1.776407653e+00 -1.776407653e+00 2.50 -1.521567716e+00 -1.521567716e+00 -1.981292765e+00 -1.981292765e+00 -5.116246989e-01 -5.116246989e-01 -1.875558693e+00 -1.875558693e+00 2.52 -1.481729473e+00 -1.481729473e+00 -2.035193455e+00 -2.035193455e+00 -4.966015997e-01 -4.966015997e-01 -1.964823562e+00 -1.964823562e+00 2.54 -1.442728165e+00 -1.442728165e+00 -2.083917831e+00 -2.083917831e+00 -4.799833839e-01 -4.799833839e-01 -2.038759562e+00 -2.038759562e+00 2.56 -1.404282659e+00 -1.404282659e+00 -2.126755285e+00 -2.126755285e+00 -4.610946091e-01 -4.610946091e-01 -2.095282494e+00 -2.095282494e+00 2.58 -1.366360320e+00 -1.366360320e+00 -2.163519870e+00 -2.163519870e+00 -4.394725431e-01 -4.394725431e-01 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