# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Chen-Y-Liao-X-Gao-N-et-al--W-Mo # implementation = 2020--Chen-Y--W-Mo--LAMMPS--ipr1 # composition = MoW # 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 2022-12-14 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 3.824891422e+03 3.824891422e+03 nan nan 0.76 nan nan nan nan 3.404274558e+03 3.404274558e+03 nan nan 0.78 nan nan nan nan 3.039967084e+03 3.039967084e+03 nan nan 0.80 nan nan nan nan 2.723271080e+03 2.723271080e+03 nan nan 0.82 nan nan nan nan 2.446790093e+03 2.446790093e+03 nan nan 0.84 nan nan nan nan 2.203454851e+03 2.203454851e+03 nan nan 0.86 3.345914767e+03 3.345914767e+03 nan nan 1.988337143e+03 1.988337143e+03 nan nan 0.88 3.016105424e+03 3.016105424e+03 nan nan 1.798165033e+03 1.798165033e+03 nan nan 0.90 2.725759362e+03 2.725759362e+03 nan nan 1.629761930e+03 1.629761930e+03 nan nan 0.92 2.469692006e+03 2.469692006e+03 nan nan 1.480310149e+03 1.480310149e+03 nan nan 0.94 2.242308191e+03 2.242308191e+03 nan nan 1.347451785e+03 1.347451785e+03 nan nan 0.96 2.039740678e+03 2.039740678e+03 2.980596324e+03 2.980596324e+03 1.228813197e+03 1.228813197e+03 3.289570750e+03 3.289570750e+03 0.98 1.858736539e+03 1.858736539e+03 2.709142472e+03 2.709142472e+03 1.122357658e+03 1.122357658e+03 2.991091120e+03 2.991091120e+03 1.00 1.696492307e+03 1.696492307e+03 2.466609061e+03 2.466609061e+03 1.026401629e+03 1.026401629e+03 2.720205100e+03 2.720205100e+03 1.02 1.519148462e+03 1.519148462e+03 2.207297305e+03 2.207297305e+03 9.183432703e+02 9.183432703e+02 2.435573411e+03 2.435573411e+03 1.04 1.362675389e+03 1.362675389e+03 1.978724609e+03 1.978724609e+03 8.227043031e+02 8.227043031e+02 2.183952348e+03 2.183952348e+03 1.06 1.224634953e+03 1.224634953e+03 1.777821439e+03 1.777821439e+03 7.384871355e+02 7.384871355e+02 1.961266338e+03 1.961266338e+03 1.08 1.102763443e+03 1.102763443e+03 1.600152933e+03 1.600152933e+03 6.639083688e+02 6.639083688e+02 1.763920392e+03 1.763920392e+03 1.10 9.948024447e+02 9.948024447e+02 1.442538399e+03 1.442538399e+03 5.977116433e+02 5.977116433e+02 1.588776337e+03 1.588776337e+03 1.12 8.987100965e+02 8.987100965e+02 1.302513595e+03 1.302513595e+03 5.389166284e+02 5.389166284e+02 1.433208942e+03 1.433208942e+03 1.14 8.128797337e+02 8.128797337e+02 1.177980477e+03 1.177980477e+03 4.866760120e+02 4.866760120e+02 1.295409323e+03 1.295409323e+03 1.16 7.362421564e+02 7.362421564e+02 1.067108269e+03 1.067108269e+03 4.402166943e+02 4.402166943e+02 1.172810961e+03 1.172810961e+03 1.18 6.679444092e+02 6.679444092e+02 9.682554060e+02 9.682554060e+02 3.988138620e+02 3.988138620e+02 1.063504567e+03 1.063504567e+03 1.20 6.067109264e+02 6.067109264e+02 8.799645053e+02 8.799645053e+02 3.618331259e+02 3.618331259e+02 9.658918173e+02 9.658918173e+02 1.22 5.516439379e+02 5.516439379e+02 8.009579454e+02 8.009579454e+02 3.287229643e+02 3.287229643e+02 8.784850299e+02 8.784850299e+02 1.24 5.020415602e+02 5.020415602e+02 7.305086347e+02 7.305086347e+02 2.993640507e+02 2.993640507e+02 8.001273949e+02 8.001273949e+02 1.26 4.573056426e+02 4.573056426e+02 6.672907906e+02 6.672907906e+02 2.729674800e+02 2.729674800e+02 7.298031871e+02 7.298031871e+02 1.28 4.169270674e+02 4.169270674e+02 6.103427753e+02 6.103427753e+02 2.490662336e+02 2.490662336e+02 6.666111170e+02 6.666111170e+02 1.30 3.804865752e+02 3.804865752e+02 5.589124076e+02 5.589124076e+02 2.273600011e+02 2.273600011e+02 6.097348687e+02 6.097348687e+02 1.32 3.476113956e+02 3.476113956e+02 5.123236988e+02 5.123236988e+02 2.075832834e+02 2.075832834e+02 5.584420034e+02 5.584420034e+02 1.34 3.179264931e+02 3.179264931e+02 4.700452804e+02 4.700452804e+02 1.895526917e+02 1.895526917e+02 5.120513666e+02 5.120513666e+02 1.36 2.910735948e+02 2.910735948e+02 4.316653903e+02 4.316653903e+02 1.731352126e+02 1.731352126e+02 4.699466244e+02 4.699466244e+02 1.38 2.667241478e+02 2.667241478e+02 3.967984146e+02 3.967984146e+02 1.581944494e+02 1.581944494e+02 4.317201374e+02 4.317201374e+02 1.40 2.445884885e+02 2.445884885e+02 3.650124890e+02 3.650124890e+02 1.445556699e+02 1.445556699e+02 3.967867550e+02 3.967867550e+02 1.42 2.245470646e+02 2.245470646e+02 3.359034458e+02 3.359034458e+02 1.320479727e+02 1.320479727e+02 3.647322251e+02 3.647322251e+02 1.44 2.064959374e+02 2.064959374e+02 3.091394285e+02 3.091394285e+02 1.205229343e+02 1.205229343e+02 3.352981765e+02 3.352981765e+02 1.46 1.899021537e+02 1.899021537e+02 2.844442772e+02 2.844442772e+02 1.098545659e+02 1.098545659e+02 3.083145280e+02 3.083145280e+02 1.48 1.746341140e+02 1.746341140e+02 2.615810483e+02 2.615810483e+02 9.993394539e+01 9.993394539e+01 2.836528773e+02 2.836528773e+02 1.50 1.605877744e+02 1.605877744e+02 2.403955742e+02 2.403955742e+02 9.070381530e+01 9.070381530e+01 2.611089162e+02 2.611089162e+02 1.52 1.476620723e+02 1.476620723e+02 2.207858235e+02 2.207858235e+02 8.214196825e+01 8.214196825e+01 2.404347719e+02 2.404347719e+02 1.54 1.357340522e+02 1.357340522e+02 2.026626975e+02 2.026626975e+02 7.423173026e+01 7.423173026e+01 2.214442808e+02 2.214442808e+02 1.56 1.246921013e+02 1.246921013e+02 1.859446658e+02 1.859446658e+02 6.695657639e+01 6.695657639e+01 2.039531886e+02 2.039531886e+02 1.58 1.144386678e+02 1.144386678e+02 1.705552767e+02 1.705552767e+02 6.031926529e+01 6.031926529e+01 1.877837407e+02 1.877837407e+02 1.60 1.048912212e+02 1.048912212e+02 1.564213548e+02 1.564213548e+02 5.430385465e+01 5.430385465e+01 1.727847763e+02 1.727847763e+02 1.62 9.597367633e+01 9.597367633e+01 1.434502851e+02 1.434502851e+02 4.886393512e+01 4.886393512e+01 1.588485578e+02 1.588485578e+02 1.64 8.762021246e+01 8.762021246e+01 1.315247528e+02 1.315247528e+02 4.392615074e+01 4.392615074e+01 1.458786110e+02 1.458786110e+02 1.66 7.977869071e+01 7.977869071e+01 1.205330754e+02 1.205330754e+02 3.942050569e+01 3.942050569e+01 1.337927175e+02 1.337927175e+02 1.68 7.240340852e+01 7.240340852e+01 1.103809410e+02 1.103809410e+02 3.529221574e+01 3.529221574e+01 1.225332727e+02 1.225332727e+02 1.70 6.545335012e+01 6.545335012e+01 1.009903384e+02 1.009903384e+02 3.150319842e+01 3.150319842e+01 1.120525564e+02 1.120525564e+02 1.72 5.891759071e+01 5.891759071e+01 9.228523839e+01 9.228523839e+01 2.801633845e+01 2.801633845e+01 1.023044881e+02 1.023044881e+02 1.74 5.281918971e+01 5.281918971e+01 8.427191060e+01 8.427191060e+01 2.480100614e+01 2.480100614e+01 9.324389902e+01 9.324389902e+01 1.76 4.715645369e+01 4.715645369e+01 7.690705252e+01 7.690705252e+01 2.183728437e+01 2.183728437e+01 8.482991351e+01 8.482991351e+01 1.78 4.192487401e+01 4.192487401e+01 7.002809665e+01 7.002809665e+01 1.910773697e+01 1.910773697e+01 7.702697358e+01 7.702697358e+01 1.80 3.711590117e+01 3.711590117e+01 6.359962341e+01 6.359962341e+01 1.659790411e+01 1.659790411e+01 6.979923617e+01 6.979923617e+01 1.82 3.271979062e+01 3.271979062e+01 5.759878267e+01 5.759878267e+01 1.429666810e+01 1.429666810e+01 6.310677669e+01 6.310677669e+01 1.84 2.872977970e+01 2.872977970e+01 5.203612389e+01 5.203612389e+01 1.219383240e+01 1.219383240e+01 5.691443901e+01 5.691443901e+01 1.86 2.513248117e+01 2.513248117e+01 4.689149522e+01 4.689149522e+01 1.027860824e+01 1.027860824e+01 5.121854241e+01 5.121854241e+01 1.88 2.188910021e+01 2.188910021e+01 4.213553422e+01 4.213553422e+01 8.538236236e+00 8.538236236e+00 4.599114562e+01 4.599114562e+01 1.90 1.895586674e+01 1.895586674e+01 3.774092229e+01 3.774092229e+01 6.960817358e+00 6.960817358e+00 4.119838170e+01 4.119838170e+01 1.92 1.628952082e+01 1.628952082e+01 3.368419781e+01 3.368419781e+01 5.536438643e+00 5.536438643e+00 3.680707933e+01 3.680707933e+01 1.94 1.385810302e+01 1.385810302e+01 2.994358323e+01 2.994358323e+01 4.255872539e+00 4.255872539e+00 3.285319863e+01 3.285319863e+01 1.96 1.163947894e+01 1.163947894e+01 2.649907248e+01 2.649907248e+01 3.110699170e+00 3.110699170e+00 2.926402460e+01 2.926402460e+01 1.98 9.612790490e+00 9.612790490e+00 2.333171866e+01 2.333171866e+01 2.092679330e+00 2.092679330e+00 2.597112912e+01 2.597112912e+01 2.00 7.761387186e+00 7.761387186e+00 2.042260652e+01 2.042260652e+01 1.192461590e+00 1.192461590e+00 2.295150904e+01 2.295150904e+01 2.02 6.215588761e+00 6.215588761e+00 1.794002070e+01 1.794002070e+01 4.939548397e-01 4.939548397e-01 2.037211553e+01 2.037211553e+01 2.04 4.796932087e+00 4.796932087e+00 1.563908871e+01 1.563908871e+01 -1.256256574e-01 -1.256256574e-01 1.798869467e+01 1.798869467e+01 2.06 3.499530357e+00 3.499530357e+00 1.350554217e+01 1.350554217e+01 -6.738530048e-01 -6.738530048e-01 1.578844114e+01 1.578844114e+01 2.08 2.318223171e+00 2.318223171e+00 1.152639083e+01 1.152639083e+01 -1.157833923e+00 -1.157833923e+00 1.375957329e+01 1.375957329e+01 2.10 1.248215310e+00 1.248215310e+00 9.690942377e+00 9.690942377e+00 -1.584361022e+00 -1.584361022e+00 1.189105356e+01 1.189105356e+01 2.12 2.852495273e-01 2.852495273e-01 7.995344028e+00 7.995344028e+00 -1.958367585e+00 -1.958367585e+00 1.017248503e+01 1.017248503e+01 2.14 -5.754793435e-01 -5.754793435e-01 6.436692489e+00 6.436692489e+00 -2.284108231e+00 -2.284108231e+00 8.593717720e+00 8.593717720e+00 2.16 -1.340435385e+00 -1.340435385e+00 5.011421022e+00 5.011421022e+00 -2.565896162e+00 -2.565896162e+00 7.145103231e+00 7.145103231e+00 2.18 -2.016392186e+00 -2.016392186e+00 3.715028328e+00 3.715028328e+00 -2.808245045e+00 -2.808245045e+00 5.817532531e+00 5.817532531e+00 2.20 -2.609878092e+00 -2.609878092e+00 2.542122570e+00 2.542122570e+00 -3.015749642e+00 -3.015749642e+00 4.602053771e+00 4.602053771e+00 2.22 -3.127079251e+00 -3.127079251e+00 1.486375963e+00 1.486375963e+00 -3.193391448e+00 -3.193391448e+00 3.489438174e+00 3.489438174e+00 2.24 -3.573887427e+00 -3.573887427e+00 5.417156618e-01 5.417156618e-01 -3.345800484e+00 -3.345800484e+00 2.470370561e+00 2.470370561e+00 2.26 -3.956057983e+00 -3.956057983e+00 -2.973185227e-01 -2.973185227e-01 -3.477210685e+00 -3.477210685e+00 1.535820096e+00 1.535820096e+00 2.28 -4.279456758e+00 -4.279456758e+00 -1.040046194e+00 -1.040046194e+00 -3.591726792e+00 -3.591726792e+00 6.772219031e-01 6.772219031e-01 2.30 -4.551060631e+00 -4.551060631e+00 -1.700497601e+00 -1.700497601e+00 -3.693071148e+00 -3.693071148e+00 -1.135408545e-01 -1.135408545e-01 2.32 -4.778080281e+00 -4.778080281e+00 -2.292295698e+00 -2.292295698e+00 -3.784592725e+00 -3.784592725e+00 -8.440765904e-01 -8.440765904e-01 2.34 -4.967406012e+00 -4.967406012e+00 -2.828309877e+00 -2.828309877e+00 -3.869314917e+00 -3.869314917e+00 -1.520461985e+00 -1.520461985e+00 2.36 -5.125577418e+00 -5.125577418e+00 -3.319632339e+00 -3.319632339e+00 -3.949760226e+00 -3.949760226e+00 -2.146673401e+00 -2.146673401e+00 2.38 -5.258742289e+00 -5.258742289e+00 -3.774082575e+00 -3.774082575e+00 -4.028050403e+00 -4.028050403e+00 -2.726599856e+00 -2.726599856e+00 2.40 -5.372666654e+00 -5.372666654e+00 -4.198546466e+00 -4.198546466e+00 -4.105936118e+00 -4.105936118e+00 -3.264774419e+00 -3.264774419e+00 2.42 -5.472366613e+00 -5.472366613e+00 -4.599130073e+00 -4.599130073e+00 -4.184586006e+00 -4.184586006e+00 -3.765459780e+00 -3.765459780e+00 2.44 -5.560979384e+00 -5.560979384e+00 -4.980623389e+00 -4.980623389e+00 -4.264394726e+00 -4.264394726e+00 -4.231782737e+00 -4.231782737e+00 2.46 -5.640929331e+00 -5.640929331e+00 -5.345594423e+00 -5.345594423e+00 -4.345240195e+00 -4.345240195e+00 -4.665922700e+00 -4.665922700e+00 2.48 -5.714271898e+00 -5.714271898e+00 -5.695275700e+00 -5.695275700e+00 -4.426517829e+00 -4.426517829e+00 -5.069378366e+00 -5.069378366e+00 2.50 -5.782605932e+00 -5.782605932e+00 -6.030368665e+00 -6.030368665e+00 -4.507139289e+00 -4.507139289e+00 -5.443104001e+00 -5.443104001e+00 2.52 -5.846017483e+00 -5.846017483e+00 -6.349496918e+00 -6.349496918e+00 -4.585045665e+00 -4.585045665e+00 -5.786125785e+00 -5.786125785e+00 2.54 -5.902192506e+00 -5.902192506e+00 -6.647501692e+00 -6.647501692e+00 -4.657317809e+00 -4.657317809e+00 -6.096158387e+00 -6.096158387e+00 2.56 -5.948467892e+00 -5.948467892e+00 -6.918679080e+00 -6.918679080e+00 -4.721090526e+00 -4.721090526e+00 -6.371791808e+00 -6.371791808e+00 2.58 -5.981763767e+00 -5.981763767e+00 -7.157305115e+00 -7.157305115e+00 -4.773500476e+00 -4.773500476e+00 -6.611539027e+00 -6.611539027e+00 2.60 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