# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1994--Nakano-A-Kalia-R-K-Vashishta-P--Si-O # implementation = 1994--Nakano-A--Si-O--LAMMPS--ipr1 # composition = OSi # 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 nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan 1.930268059e+03 1.930268059e+03 nan nan 0.86 nan nan nan nan 1.572375300e+03 1.572375300e+03 nan nan 0.88 nan nan nan nan 1.283630969e+03 1.283630969e+03 nan nan 0.90 nan nan nan nan 1.049991996e+03 1.049991996e+03 nan nan 0.92 nan nan nan nan 8.610493224e+02 8.610493224e+02 nan nan 0.94 nan nan nan nan 7.089062567e+02 7.089062567e+02 nan nan 0.96 nan nan nan nan 5.870780528e+02 5.870780528e+02 nan nan 0.98 9.725982062e+02 9.725982062e+02 nan nan 4.895730354e+02 4.895730354e+02 nan nan 1.00 8.041372120e+02 8.041372120e+02 nan nan 4.102062279e+02 4.102062279e+02 nan nan 1.02 6.641590977e+02 6.641590977e+02 nan nan 3.440071670e+02 3.440071670e+02 nan nan 1.04 5.493552950e+02 5.493552950e+02 nan nan 2.881910915e+02 2.881910915e+02 nan nan 1.06 4.569735990e+02 4.569735990e+02 8.971597017e+02 8.971597017e+02 2.408671395e+02 2.408671395e+02 nan nan 1.08 3.842053598e+02 3.842053598e+02 7.667359161e+02 7.667359161e+02 2.005829893e+02 2.005829893e+02 9.073947233e+02 9.073947233e+02 1.10 3.274810424e+02 3.274810424e+02 6.531193627e+02 6.531193627e+02 1.661634803e+02 1.661634803e+02 7.861089573e+02 7.861089573e+02 1.12 2.821660046e+02 2.821660046e+02 5.541742308e+02 5.541742308e+02 1.367288089e+02 1.367288089e+02 6.828798676e+02 6.828798676e+02 1.14 2.440096732e+02 2.440096732e+02 4.682641339e+02 4.682641339e+02 1.115810695e+02 1.115810695e+02 5.946632561e+02 5.946632561e+02 1.16 2.110364017e+02 2.110364017e+02 3.940957429e+02 3.940957429e+02 9.015157662e+01 9.015157662e+01 5.182955746e+02 5.182955746e+02 1.18 1.823657568e+02 1.823657568e+02 3.306545312e+02 3.306545312e+02 7.202745612e+01 7.202745612e+01 4.512365197e+02 4.512365197e+02 1.20 1.573006427e+02 1.573006427e+02 2.771461487e+02 2.771461487e+02 5.688748590e+01 5.688748590e+01 3.920816075e+02 3.920816075e+02 1.22 1.353220700e+02 1.353220700e+02 2.328689267e+02 2.328689267e+02 4.445579357e+01 4.445579357e+01 3.398955310e+02 3.398955310e+02 1.24 1.160252899e+02 1.160252899e+02 1.971226557e+02 1.971226557e+02 3.448740022e+01 3.448740022e+01 2.939864629e+02 2.939864629e+02 1.26 9.905647848e+01 9.905647848e+01 1.691045327e+02 1.691045327e+02 2.673904576e+01 2.673904576e+01 2.538173128e+02 2.538173128e+02 1.28 8.416649683e+01 8.416649683e+01 1.476694582e+02 1.476694582e+02 2.088824993e+01 2.088824993e+01 2.189621019e+02 2.189621019e+02 1.30 7.117573696e+01 7.117573696e+01 1.310890122e+02 1.310890122e+02 1.643509177e+01 1.643509177e+01 1.890768130e+02 1.890768130e+02 1.32 5.991953799e+01 5.991953799e+01 1.174723354e+02 1.174723354e+02 1.286337353e+01 1.286337353e+01 1.638550283e+02 1.638550283e+02 1.34 5.028639373e+01 5.028639373e+01 1.056862425e+02 1.056862425e+02 9.863248051e+00 9.863248051e+00 1.430027870e+02 1.430027870e+02 1.36 4.222456442e+01 4.222456442e+01 9.538161502e+01 9.538161502e+01 7.333340409e+00 7.333340409e+00 1.261353907e+02 1.261353907e+02 1.38 3.565902150e+01 3.565902150e+01 8.635117057e+01 8.635117057e+01 5.203913658e+00 5.203913658e+00 1.126954721e+02 1.126954721e+02 1.40 3.046168065e+01 3.046168065e+01 7.840786749e+01 7.840786749e+01 3.408039446e+00 3.408039446e+00 1.018685446e+02 1.018685446e+02 1.42 2.642390104e+01 2.642390104e+01 7.139610844e+01 7.139610844e+01 1.892181574e+00 1.892181574e+00 9.272179964e+01 9.272179964e+01 1.44 2.324065901e+01 2.324065901e+01 6.518555904e+01 6.518555904e+01 6.133029496e-01 6.133029496e-01 8.464768742e+01 8.464768742e+01 1.46 2.059467881e+01 2.059467881e+01 5.965373629e+01 5.965373629e+01 -4.641582496e-01 -4.641582496e-01 7.743100372e+01 7.743100372e+01 1.48 1.830063851e+01 1.830063851e+01 5.471286460e+01 5.471286460e+01 -1.364610177e+00 -1.364610177e+00 7.096201899e+01 7.096201899e+01 1.50 1.626656446e+01 1.626656446e+01 5.028661142e+01 5.028661142e+01 -2.112272362e+00 -2.112272362e+00 6.515323279e+01 6.515323279e+01 1.52 1.444918346e+01 1.444918346e+01 4.630252724e+01 4.630252724e+01 -2.733455175e+00 -2.733455175e+00 5.992510554e+01 5.992510554e+01 1.54 1.282014626e+01 1.282014626e+01 4.268955403e+01 4.268955403e+01 -3.259607236e+00 -3.259607236e+00 5.521224348e+01 5.521224348e+01 1.56 1.136218019e+01 1.136218019e+01 3.939780709e+01 3.939780709e+01 -3.706566996e+00 -3.706566996e+00 5.094412900e+01 5.094412900e+01 1.58 1.005199646e+01 1.005199646e+01 3.638540437e+01 3.638540437e+01 -4.086921999e+00 -4.086921999e+00 4.705289705e+01 4.705289705e+01 1.60 8.868251919e+00 8.868251919e+00 3.361253468e+01 3.361253468e+01 -4.411300084e+00 -4.411300084e+00 4.349337455e+01 4.349337455e+01 1.62 7.789655981e+00 7.789655981e+00 3.103662241e+01 3.103662241e+01 -4.687073455e+00 -4.687073455e+00 4.022782513e+01 4.022782513e+01 1.64 6.801306621e+00 6.801306621e+00 2.865040872e+01 2.865040872e+01 -4.911935470e+00 -4.911935470e+00 3.721518559e+01 3.721518559e+01 1.66 5.890940690e+00 5.890940690e+00 2.643462553e+01 2.643462553e+01 -5.091064215e+00 -5.091064215e+00 3.442510819e+01 3.442510819e+01 1.68 5.055375368e+00 5.055375368e+00 2.436968247e+01 2.436968247e+01 -5.230405624e+00 -5.230405624e+00 3.183841473e+01 3.183841473e+01 1.70 4.290650327e+00 4.290650327e+00 2.243642302e+01 2.243642302e+01 -5.337411834e+00 -5.337411834e+00 2.943034378e+01 2.943034378e+01 1.72 3.588755845e+00 3.588755845e+00 2.061573205e+01 2.061573205e+01 -5.421182162e+00 -5.421182162e+00 2.717813964e+01 2.717813964e+01 1.74 2.942862354e+00 2.942862354e+00 1.889548844e+01 1.889548844e+01 -5.485296158e+00 -5.485296158e+00 2.506318999e+01 2.506318999e+01 1.76 2.339717362e+00 2.339717362e+00 1.726553887e+01 1.726553887e+01 -5.532656746e+00 -5.532656746e+00 2.307178175e+01 2.307178175e+01 1.78 1.768330265e+00 1.768330265e+00 1.571731143e+01 1.571731143e+01 -5.565719966e+00 -5.565719966e+00 2.119204753e+01 2.119204753e+01 1.80 1.225071797e+00 1.225071797e+00 1.424361595e+01 1.424361595e+01 -5.586560162e+00 -5.586560162e+00 1.941554814e+01 1.941554814e+01 1.82 7.069575792e-01 7.069575792e-01 1.283847297e+01 1.283847297e+01 -5.596925229e+00 -5.596925229e+00 1.773303154e+01 1.773303154e+01 1.84 2.122873346e-01 2.122873346e-01 1.149773884e+01 1.149773884e+01 -5.597897426e+00 -5.597897426e+00 1.613753426e+01 1.613753426e+01 1.86 -2.516086189e-01 -2.516086189e-01 1.022731894e+01 1.022731894e+01 -5.585763079e+00 -5.585763079e+00 1.462555877e+01 1.462555877e+01 1.88 -6.837857698e-01 -6.837857698e-01 9.026679807e+00 9.026679807e+00 -5.560235299e+00 -5.560235299e+00 1.319274734e+01 1.319274734e+01 1.90 -1.085839204e+00 -1.085839204e+00 7.892912608e+00 7.892912608e+00 -5.522402792e+00 -5.522402792e+00 1.183313225e+01 1.183313225e+01 1.92 -1.459019880e+00 -1.459019880e+00 6.823773801e+00 6.823773801e+00 -5.473191455e+00 -5.473191455e+00 1.054007460e+01 1.054007460e+01 1.94 -1.804277948e+00 -1.804277948e+00 5.817606310e+00 5.817606310e+00 -5.413386491e+00 -5.413386491e+00 9.310647395e+00 9.310647395e+00 1.96 -2.123971634e+00 -2.123971634e+00 4.869927491e+00 4.869927491e+00 -5.346991289e+00 -5.346991289e+00 8.143114133e+00 8.143114133e+00 1.98 -2.422241417e+00 -2.422241417e+00 3.972684545e+00 3.972684545e+00 -5.281920859e+00 -5.281920859e+00 7.036285276e+00 7.036285276e+00 2.00 -2.699318465e+00 -2.699318465e+00 3.125639581e+00 3.125639581e+00 -5.218566153e+00 -5.218566153e+00 5.989440182e+00 5.989440182e+00 2.02 -2.955136024e+00 -2.955136024e+00 2.329147004e+00 2.329147004e+00 -5.156965146e+00 -5.156965146e+00 5.002539990e+00 5.002539990e+00 2.04 -3.189507090e+00 -3.189507090e+00 1.583796550e+00 1.583796550e+00 -5.097105941e+00 -5.097105941e+00 4.079359964e+00 4.079359964e+00 2.06 -3.402156632e+00 -3.402156632e+00 8.903454564e-01 8.903454564e-01 -5.038937020e+00 -5.038937020e+00 3.218967157e+00 3.218967157e+00 2.08 -3.592755097e+00 -3.592755097e+00 2.496462392e-01 2.496462392e-01 -4.982376858e+00 -4.982376858e+00 2.416969352e+00 2.416969352e+00 2.10 -3.760953870e+00 -3.760953870e+00 -3.374313333e-01 -3.374313333e-01 -4.927323111e+00 -4.927323111e+00 1.673624633e+00 1.673624633e+00 2.12 -3.906423266e+00 -3.906423266e+00 -8.700852080e-01 -8.700852080e-01 -4.873661583e+00 -4.873661583e+00 9.915536146e-01 9.915536146e-01 2.14 -4.028893386e+00 -4.028893386e+00 -1.348810237e+00 -1.348810237e+00 -4.821275087e+00 -4.821275087e+00 3.740999398e-01 3.740999398e-01 2.16 -4.128197919e+00 -4.128197919e+00 -1.780132155e+00 -1.780132155e+00 -4.770052309e+00 -4.770052309e+00 -1.787638443e-01 -1.787638443e-01 2.18 -4.204320511e+00 -4.204320511e+00 -2.164966570e+00 -2.164966570e+00 -4.719896668e+00 -4.719896668e+00 -6.674401098e-01 -6.674401098e-01 2.20 -4.257442717e+00 -4.257442717e+00 -2.501576823e+00 -2.501576823e+00 -4.669771605e+00 -4.669771605e+00 -1.092800949e+00 -1.092800949e+00 2.22 -4.287991691e+00 -4.287991691e+00 -2.785757964e+00 -2.785757964e+00 -4.617138184e+00 -4.617138184e+00 -1.456336342e+00 -1.456336342e+00 2.24 -4.296684669e+00 -4.296684669e+00 -3.018950083e+00 -3.018950083e+00 -4.561967889e+00 -4.561967889e+00 -1.761982839e+00 -1.761982839e+00 2.26 -4.286814902e+00 -4.286814902e+00 -3.203650998e+00 -3.203650998e+00 -4.504412603e+00 -4.504412603e+00 -2.013691722e+00 -2.013691722e+00 2.28 -4.265502690e+00 -4.265502690e+00 -3.343193429e+00 -3.343193429e+00 -4.444670538e+00 -4.444670538e+00 -2.215192157e+00 -2.215192157e+00 2.30 -4.234558375e+00 -4.234558375e+00 -3.441749798e+00 -3.441749798e+00 -4.382987526e+00 -4.382987526e+00 -2.371077505e+00 -2.371077505e+00 2.32 -4.195821699e+00 -4.195821699e+00 -3.504267187e+00 -3.504267187e+00 -4.319653845e+00 -4.319653845e+00 -2.486738643e+00 -2.486738643e+00 2.34 -4.151401902e+00 -4.151401902e+00 -3.536312714e+00 -3.536312714e+00 -4.254995385e+00 -4.254995385e+00 -2.568202914e+00 -2.568202914e+00 2.36 -4.103569129e+00 -4.103569129e+00 -3.543816131e+00 -3.543816131e+00 -4.189358366e+00 -4.189358366e+00 -2.621864837e+00 -2.621864837e+00 2.38 -4.054603729e+00 -4.054603729e+00 -3.532712546e+00 -3.532712546e+00 -4.123087785e+00 -4.123087785e+00 -2.654399113e+00 -2.654399113e+00 2.40 -4.006616628e+00 -4.006616628e+00 -3.509308118e+00 -3.509308118e+00 -4.057293138e+00 -4.057293138e+00 -2.673203236e+00 -2.673203236e+00 2.42 -3.961370309e+00 -3.961370309e+00 -3.479307569e+00 -3.479307569e+00 -3.993274506e+00 -3.993274506e+00 -2.682112088e+00 -2.682112088e+00 2.44 -3.920145451e+00 -3.920145451e+00 -3.446174738e+00 -3.446174738e+00 -3.931179919e+00 -3.931179919e+00 -2.684773462e+00 -2.684773462e+00 2.46 -3.883700296e+00 -3.883700296e+00 -3.412114367e+00 -3.412114367e+00 -3.871075676e+00 -3.871075676e+00 -2.683652411e+00 -2.683652411e+00 2.48 -3.849376015e+00 -3.849376015e+00 -3.378259348e+00 -3.378259348e+00 -3.812963481e+00 -3.812963481e+00 -2.680077107e+00 -2.680077107e+00 2.50 -3.814521450e+00 -3.814521450e+00 -3.345050413e+00 -3.345050413e+00 -3.756804002e+00 -3.756804002e+00 -2.674638899e+00 -2.674638899e+00 2.52 -3.779195405e+00 -3.779195405e+00 -3.312618581e+00 -3.312618581e+00 -3.702540564e+00 -3.702540564e+00 -2.667595198e+00 -2.667595198e+00 2.54 -3.743420256e+00 -3.743420256e+00 -3.281008080e+00 -3.281008080e+00 -3.650112970e+00 -3.650112970e+00 -2.659101268e+00 -2.659101268e+00 2.56 -3.707211186e+00 -3.707211186e+00 -3.250245640e+00 -3.250245640e+00 -3.599461813e+00 -3.599461813e+00 -2.648287502e+00 -2.648287502e+00 2.58 -3.670580482e+00 -3.670580482e+00 -3.220350622e+00 -3.220350622e+00 -3.550529125e+00 -3.550529125e+00 -2.634510841e+00 -2.634510841e+00 2.60 -3.633538098e+00 -3.633538098e+00 -3.191336312e+00 -3.191336312e+00 -3.503258456e+00 -3.503258456e+00 -2.617924944e+00 -2.617924944e+00 2.62 -3.596092008e+00 -3.596092008e+00 -3.163210728e+00 -3.163210728e+00 -3.457594917e+00 -3.457594917e+00 -2.598670774e+00 -2.598670774e+00 2.64 -3.558248510e+00 -3.558248510e+00 -3.135977331e+00 -3.135977331e+00 -3.413485206e+00 -3.413485206e+00 -2.576877822e+00 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