# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Agrawal-A-Mirzaeifar-R--Cu-C # implementation = 2021--Agrawal-A--Cu-C--LAMMPS--ipr1 # composition = CCu # 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 -1.035358988e+02 -1.035358988e+02 nan nan 0.80 nan nan nan nan -9.169697448e+01 -9.169697448e+01 nan nan 0.82 nan nan nan nan -8.104376514e+01 -8.104376514e+01 nan nan 0.84 nan nan nan nan -7.147214114e+01 -7.147214114e+01 nan nan 0.86 nan nan nan nan -6.288625250e+01 -6.288625250e+01 nan nan 0.88 nan nan nan nan -5.519791654e+01 -5.519791654e+01 nan nan 0.90 -7.028508980e+01 -7.028508980e+01 nan nan -4.832604894e+01 -4.832604894e+01 nan nan 0.92 -6.090895642e+01 -6.090895642e+01 nan nan -4.219613571e+01 -4.219613571e+01 nan nan 0.94 -5.255768951e+01 -5.255768951e+01 nan nan -3.673974047e+01 -3.673974047e+01 nan nan 0.96 -4.513634687e+01 -4.513634687e+01 nan nan -3.189404776e+01 -3.189404776e+01 nan nan 0.98 -3.855781206e+01 -3.855781206e+01 8.540169397e+01 8.540169397e+01 -2.760143870e+01 -2.760143870e+01 nan nan 1.00 -3.274220017e+01 -3.274220017e+01 8.517202913e+01 8.517202913e+01 -2.380909568e+01 -2.380909568e+01 7.487156800e+01 7.487156800e+01 1.02 -2.761630790e+01 -2.761630790e+01 8.443803359e+01 8.443803359e+01 -2.046863653e+01 -2.046863653e+01 7.561944701e+01 7.561944701e+01 1.04 -2.311310192e+01 -2.311310192e+01 8.327548264e+01 8.327548264e+01 -1.753577419e+01 -1.753577419e+01 7.579103260e+01 7.579103260e+01 1.06 -1.917124350e+01 -1.917124350e+01 8.175191835e+01 8.175191835e+01 -1.497000057e+01 -1.497000057e+01 7.546472678e+01 7.546472678e+01 1.08 -1.573464875e+01 -1.573464875e+01 7.992743179e+01 7.992743179e+01 -1.273429403e+01 -1.273429403e+01 7.471099742e+01 7.471099742e+01 1.10 -1.275207931e+01 -1.275207931e+01 7.785537762e+01 7.785537762e+01 -1.079484721e+01 -1.079484721e+01 7.359307756e+01 7.359307756e+01 1.12 -1.017676316e+01 -1.017676316e+01 7.558302437e+01 7.558302437e+01 -9.120814910e+00 -9.120814910e+00 7.216760762e+01 7.216760762e+01 1.14 -7.966043704e+00 -7.966043704e+00 7.315214582e+01 7.315214582e+01 -7.684080734e+00 -7.684080734e+00 7.048522432e+01 7.048522432e+01 1.16 -6.081053349e+00 -6.081053349e+00 7.059956072e+01 7.059956072e+01 -6.459040120e+00 -6.459040120e+00 6.859110290e+01 6.859110290e+01 1.18 -4.486411912e+00 -4.486411912e+00 6.795762280e+01 6.795762280e+01 -5.422399833e+00 -5.422399833e+00 6.652545363e+01 6.652545363e+01 1.20 -3.149947239e+00 -3.149947239e+00 6.525466633e+01 6.525466633e+01 -4.552992279e+00 -4.552992279e+00 6.432397739e+01 6.432397739e+01 1.22 -2.042435879e+00 -2.042435879e+00 6.251541205e+01 6.251541205e+01 -3.831603154e+00 -3.831603154e+00 6.201828408e+01 6.201828408e+01 1.24 -1.137363840e+00 -1.137363840e+00 5.976133483e+01 5.976133483e+01 -3.240812468e+00 -3.240812468e+00 5.963627515e+01 5.963627515e+01 1.26 -4.107048373e-01 -4.107048373e-01 5.701099817e+01 5.701099817e+01 -2.764847199e+00 -2.764847199e+00 5.720249438e+01 5.720249438e+01 1.28 1.592849775e-01 1.592849775e-01 5.428035781e+01 5.428035781e+01 -2.389444929e+00 -2.389444929e+00 5.473844931e+01 5.473844931e+01 1.30 5.922562283e-01 5.922562283e-01 5.158303657e+01 5.158303657e+01 -2.101728155e+00 -2.101728155e+00 5.226290453e+01 5.226290453e+01 1.32 9.059417060e-01 9.059417060e-01 4.893057402e+01 4.893057402e+01 -1.890087804e+00 -1.890087804e+00 4.979215057e+01 4.979215057e+01 1.34 1.116318215e+00 1.116318215e+00 4.633265247e+01 4.633265247e+01 -1.744075759e+00 -1.744075759e+00 4.734024942e+01 4.734024942e+01 1.36 1.237755752e+00 1.237755752e+00 4.379730123e+01 4.379730123e+01 -1.654305809e+00 -1.654305809e+00 4.491925831e+01 4.491925831e+01 1.38 1.283155638e+00 1.283155638e+00 4.133108192e+01 4.133108192e+01 -1.612361954e+00 -1.612361954e+00 4.253943460e+01 4.253943460e+01 1.40 1.264077623e+00 1.264077623e+00 3.893925556e+01 3.893925556e+01 -1.610714043e+00 -1.610714043e+00 4.020942221e+01 4.020942221e+01 1.42 1.190857083e+00 1.190857083e+00 3.662593349e+01 3.662593349e+01 -1.642640004e+00 -1.642640004e+00 3.793642138e+01 3.793642138e+01 1.44 1.072713278e+00 1.072713278e+00 3.439421385e+01 3.439421385e+01 -1.702154015e+00 -1.702154015e+00 3.572634373e+01 3.572634373e+01 1.46 9.178487676e-01 9.178487676e-01 3.224630425e+01 3.224630425e+01 -1.783940564e+00 -1.783940564e+00 3.358395284e+01 3.358395284e+01 1.48 7.335410830e-01 7.335410830e-01 3.018363242e+01 3.018363242e+01 -1.883293653e+00 -1.883293653e+00 3.151299220e+01 3.151299220e+01 1.50 5.262271361e-01 5.262271361e-01 2.820694584e+01 2.820694584e+01 -1.996060830e+00 -1.996060830e+00 2.951630155e+01 2.951630155e+01 1.52 3.015806268e-01 3.015806268e-01 2.631640100e+01 2.631640100e+01 -2.118591883e+00 -2.118591883e+00 2.759592210e+01 2.759592210e+01 1.54 6.458337904e-02 6.458337904e-02 2.451164378e+01 2.451164378e+01 -2.247691565e+00 -2.247691565e+00 2.575319219e+01 2.575319219e+01 1.56 -1.804092102e-01 -1.804092102e-01 2.279188138e+01 2.279188138e+01 -2.380576233e+00 -2.380576233e+00 2.398883373e+01 2.398883373e+01 1.58 -4.296081993e-01 -4.296081993e-01 2.115594661e+01 2.115594661e+01 -2.514834133e+00 -2.514834133e+00 2.230303024e+01 2.230303024e+01 1.60 -6.797359320e-01 -6.797359320e-01 1.960235553e+01 1.960235553e+01 -2.648388865e+00 -2.648388865e+00 2.069549763e+01 2.069549763e+01 1.62 -9.279755949e-01 -9.279755949e-01 1.812935871e+01 1.812935871e+01 -2.779466005e+00 -2.779466005e+00 1.916554770e+01 1.916554770e+01 1.64 -1.171925021e+00 -1.171925021e+00 1.673498695e+01 1.673498695e+01 -2.906562534e+00 -2.906562534e+00 1.771214550e+01 1.771214550e+01 1.66 -1.409554326e+00 -1.409554326e+00 1.541709191e+01 1.541709191e+01 -3.028418822e+00 -3.028418822e+00 1.633396082e+01 1.633396082e+01 1.68 -1.639167287e+00 -1.639167287e+00 1.417338214e+01 1.417338214e+01 -3.143993096e+00 -3.143993096e+00 1.502941446e+01 1.502941446e+01 1.70 -1.859366007e+00 -1.859366007e+00 1.300145487e+01 1.300145487e+01 -3.252438087e+00 -3.252438087e+00 1.379671954e+01 1.379671954e+01 1.72 -2.069018643e+00 -2.069018643e+00 1.189882420e+01 1.189882420e+01 -3.353079716e+00 -3.353079716e+00 1.263391864e+01 1.263391864e+01 1.74 -2.267230058e+00 -2.267230058e+00 1.086294576e+01 1.086294576e+01 -3.445397722e+00 -3.445397722e+00 1.153891672e+01 1.153891672e+01 1.76 -2.453315020e+00 -2.453315020e+00 9.891238390e+00 9.891238390e+00 -3.529007974e+00 -3.529007974e+00 1.050951053e+01 1.050951053e+01 1.78 -2.626773847e+00 -2.626773847e+00 8.981103097e+00 8.981103097e+00 -3.603646413e+00 -3.603646413e+00 9.543414684e+00 9.543414684e+00 1.80 -2.787270292e+00 -2.787270292e+00 8.129939442e+00 8.129939442e+00 -3.669154480e+00 -3.669154480e+00 8.638284685e+00 8.638284685e+00 1.82 -2.934611435e+00 -2.934611435e+00 7.335159824e+00 7.335159824e+00 -3.725465873e+00 -3.725465873e+00 7.791737319e+00 7.791737319e+00 1.84 -3.068729480e+00 -3.068729480e+00 6.594201699e+00 6.594201699e+00 -3.772594567e+00 -3.772594567e+00 7.001368495e+00 7.001368495e+00 1.86 -3.189665288e+00 -3.189665288e+00 5.904538030e+00 5.904538030e+00 -3.810623990e+00 -3.810623990e+00 6.264768867e+00 6.264768867e+00 1.88 -3.297553456e+00 -3.297553456e+00 5.263686174e+00 5.263686174e+00 -3.839697221e+00 -3.839697221e+00 5.579537486e+00 5.579537486e+00 1.90 -3.392608898e+00 -3.392608898e+00 4.669215297e+00 4.669215297e+00 -3.860008182e+00 -3.860008182e+00 4.943293562e+00 4.943293562e+00 1.92 -3.475114734e+00 -3.475114734e+00 4.118752553e+00 4.118752553e+00 -3.871793701e+00 -3.871793701e+00 4.353686617e+00 4.353686617e+00 1.94 -3.545411395e+00 -3.545411395e+00 3.609988133e+00 3.609988133e+00 -3.875326375e+00 -3.875326375e+00 3.808405161e+00 3.808405161e+00 1.96 -3.603886874e+00 -3.603886874e+00 3.140679285e+00 3.140679285e+00 -3.870908200e+00 -3.870908200e+00 3.305184013e+00 3.305184013e+00 1.98 -3.650967971e+00 -3.650967971e+00 2.708653471e+00 2.708653471e+00 -3.858864851e+00 -3.858864851e+00 2.841810455e+00 2.841810455e+00 2.00 -3.687112489e+00 -3.687112489e+00 2.311810739e+00 2.311810739e+00 -3.839540596e+00 -3.839540596e+00 2.416129302e+00 2.416129302e+00 2.02 -3.712802286e+00 -3.712802286e+00 1.948125378e+00 1.948125378e+00 -3.813293776e+00 -3.813293776e+00 2.026047014e+00 2.026047014e+00 2.04 -3.728537092e+00 -3.728537092e+00 1.615646999e+00 1.615646999e+00 -3.780492785e+00 -3.780492785e+00 1.669534971e+00 1.669534971e+00 2.06 -3.734829045e+00 -3.734829045e+00 1.312501067e+00 1.312501067e+00 -3.741512540e+00 -3.741512540e+00 1.344631982e+00 1.344631982e+00 2.08 -3.732197874e+00 -3.732197874e+00 1.036888967e+00 1.036888967e+00 -3.696731360e+00 -3.696731360e+00 1.049446118e+00 1.049446118e+00 2.10 -3.721166661e+00 -3.721166661e+00 7.870876813e-01 7.870876813e-01 -3.646528237e+00 -3.646528237e+00 7.821559671e-01 7.821559671e-01 2.12 -3.702258140e+00 -3.702258140e+00 5.614491143e-01 5.614491143e-01 -3.591280467e+00 -3.591280467e+00 5.410113456e-01 5.410113456e-01 2.14 -3.675991482e+00 -3.675991482e+00 3.583991183e-01 3.583991183e-01 -3.531361586e+00 -3.531361586e+00 3.243335695e-01 3.243335695e-01 2.16 -3.642879511e+00 -3.642879511e+00 1.764362745e-01 1.764362745e-01 -3.467139604e+00 -3.467139604e+00 1.305153179e-01 1.305153179e-01 2.18 -3.603426317e+00 -3.603426317e+00 1.413045340e-02 1.413045340e-02 -3.398975493e+00 -3.398975493e+00 -4.197985682e-02 -4.197985682e-02 2.20 -3.558125232e+00 -3.558125232e+00 -1.298787955e-01 -1.298787955e-01 -3.327221915e+00 -3.327221915e+00 -1.946183119e-01 -1.946183119e-01 2.22 -3.507457115e+00 -3.507457115e+00 -2.568840023e-01 -2.568840023e-01 -3.252222154e+00 -3.252222154e+00 -3.287973598e-01 -3.287973598e-01 2.24 -3.451888938e+00 -3.451888938e+00 -3.681116532e-01 -3.681116532e-01 -3.174309245e+00 -3.174309245e+00 -4.458465325e-01 -4.458465325e-01 2.26 -3.391872622e+00 -3.391872622e+00 -4.647241578e-01 -4.647241578e-01 -3.093805266e+00 -3.093805266e+00 -5.470290310e-01 -5.470290310e-01 2.28 -3.327844111e+00 -3.327844111e+00 -5.478218888e-01 -5.478218888e-01 -3.011020785e+00 -3.011020785e+00 -6.335433304e-01 -6.335433304e-01 2.30 -3.260222654e+00 -3.260222654e+00 -6.184452716e-01 -6.184452716e-01 -2.926254442e+00 -2.926254442e+00 -7.065249106e-01 -7.065249106e-01 2.32 -3.189410259e+00 -3.189410259e+00 -6.775769088e-01 -6.775769088e-01 -2.839792648e+00 -2.839792648e+00 -7.670480887e-01 -7.670480887e-01 2.34 -3.115791331e+00 -3.115791331e+00 -7.261437231e-01 -7.261437231e-01 -2.751909394e+00 -2.751909394e+00 -8.161279317e-01 -8.161279317e-01 2.36 -3.039732436e+00 -3.039732436e+00 -7.650191059e-01 -7.650191059e-01 -2.662866149e+00 -2.662866149e+00 -8.547222294e-01 -8.547222294e-01 2.38 -2.961582204e+00 -2.961582204e+00 -7.950250618e-01 -7.950250618e-01 -2.572911843e+00 -2.572911843e+00 -8.837335104e-01 -8.837335104e-01 2.40 -2.881671337e+00 -2.881671337e+00 -8.169343360e-01 -8.169343360e-01 -2.482282921e+00 -2.482282921e+00 -9.040110838e-01 -9.040110838e-01 2.42 -2.800312723e+00 -2.800312723e+00 -8.314725187e-01 -8.314725187e-01 -2.391203458e+00 -2.391203458e+00 -9.163530963e-01 -9.163530963e-01 2.44 -2.717801625e+00 -2.717801625e+00 -8.393201191e-01 -8.393201191e-01 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