# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Gao-H-Otero-de-la-Roza-A-Aouadi-S-M-et-al--AgTaO3 # implementation = 2013--Gao-H--AgTaO3--LAMMPS--ipr2 # composition = Ag3O # 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 nan nan nan 0.88 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 5.219011085e+02 nan nan 1.08 4.829436291e+02 nan nan 1.10 4.460243412e+02 nan nan 1.12 4.112535004e+02 nan nan 1.14 3.786807118e+02 nan nan 1.16 3.482805859e+02 4.244812586e+02 nan 1.18 3.192551685e+02 3.951213203e+02 6.291957220e+02 1.20 2.915457602e+02 3.678681044e+02 5.867037617e+02 1.22 2.654517466e+02 3.420475979e+02 5.464318888e+02 1.24 2.411395847e+02 3.176498087e+02 5.083622435e+02 1.26 2.186790559e+02 2.946851032e+02 4.725075935e+02 1.28 1.980705985e+02 2.731413147e+02 4.388469958e+02 1.30 1.792660821e+02 2.529895439e+02 4.073344966e+02 1.32 1.621845565e+02 2.341885539e+02 3.779057221e+02 1.34 1.467241223e+02 2.166881333e+02 3.504829234e+02 1.36 1.327708037e+02 2.004317038e+02 3.249788856e+02 1.38 1.202051160e+02 1.853583693e+02 3.013000000e+02 1.40 1.089068329e+02 1.714045069e+02 2.793486499e+02 1.42 9.875054307e+01 1.584841314e+02 2.589937554e+02 1.44 8.938959572e+01 1.459075283e+02 2.391987207e+02 1.46 8.070164483e+01 1.335660993e+02 2.197987020e+02 1.48 7.269085111e+01 1.216697675e+02 2.011067118e+02 1.50 6.534297439e+01 1.103598473e+02 1.833329232e+02 1.52 5.863138104e+01 9.972515102e+01 1.666088271e+02 1.54 5.252149493e+01 8.981450593e+01 1.510060067e+02 1.56 4.697414545e+01 8.064671158e+01 1.365510706e+02 1.58 4.194804648e+01 7.221842396e+01 1.232374777e+02 1.60 3.740159831e+01 6.451036510e+01 1.110348493e+02 1.62 3.329416189e+01 5.749218191e+01 9.989625567e+01 1.64 2.958692697e+01 5.112621814e+01 8.976387160e+01 1.66 2.624347102e+01 4.537041435e+01 8.057332470e+01 1.68 2.323008429e+01 4.018051063e+01 7.225699741e+01 1.70 2.051592163e+01 3.551169428e+01 6.474649652e+01 1.72 1.807302413e+01 3.131980749e+01 5.797446288e+01 1.74 1.587608024e+01 2.756220867e+01 5.187586142e+01 1.76 1.390183722e+01 2.419836278e+01 4.638886479e+01 1.78 1.212890204e+01 2.119022153e+01 4.145542191e+01 1.80 1.053768796e+01 1.850244246e+01 3.702158470e+01 1.82 9.110336969e+00 1.610248587e+01 3.303765180e+01 1.84 7.830625625e+00 1.396062082e+01 2.945817584e+01 1.86 6.683860840e+00 1.204986486e+01 2.624187136e+01 1.88 5.656770940e+00 1.034587672e+01 2.335145227e+01 1.90 4.737395910e+00 8.826817250e+00 2.075342163e+01 1.92 3.914979233e+00 7.473189450e+00 1.841783024e+01 1.94 3.179863500e+00 6.267607685e+00 1.631792893e+01 1.96 2.523390889e+00 5.194420451e+00 1.442960130e+01 1.98 1.937800043e+00 4.239499146e+00 1.273104550e+01 2.00 1.416086109e+00 3.390121385e+00 1.120259787e+01 2.02 9.519020807e-01 2.634858100e+00 9.826562282e+00 2.04 5.395035750e-01 1.963464397e+00 8.587045218e+00 2.06 1.736982058e-01 1.366775370e+00 7.469798269e+00 2.08 -1.502020794e-01 8.366076485e-01 6.462069323e+00 2.10 -4.364255692e-01 3.656671472e-01 5.552463077e+00 2.12 -6.887822607e-01 -5.253679548e-02 4.730811190e+00 2.14 -9.107022727e-01 -4.237708564e-01 3.988052101e+00 2.16 -1.105271284e+00 -7.531508579e-01 3.316120360e+00 2.18 -1.275263106e+00 -1.045208797e+00 2.707845149e+00 2.20 -1.423169543e+00 -1.303954049e+00 2.156857578e+00 2.22 -1.551227705e+00 -1.532929061e+00 1.657506290e+00 2.24 -1.661444913e+00 -1.735259880e+00 1.204780841e+00 2.26 -1.755621370e+00 -1.913701868e+00 7.942423515e-01 2.28 -1.835370775e+00 -2.070680961e+00 4.219608605e-01 2.30 -1.902139023e+00 -2.208330827e+00 8.445887642e-02 2.32 -1.957221150e+00 -2.328526257e+00 -2.213394015e-01 2.34 -2.001776670e+00 -2.432913137e+00 -4.981536798e-01 2.36 -2.036843448e+00 -2.522935277e+00 -7.483884559e-01 2.38 -2.063350232e+00 -2.599858437e+00 -9.741696335e-01 2.40 -2.082127977e+00 -2.664791789e+00 -1.177377293e+00 2.42 -2.093922050e+00 -2.718712381e+00 -1.359682925e+00 2.44 -2.099412153e+00 -2.762510779e+00 -1.522618406e+00 2.46 -2.099224437e+00 -2.797016421e+00 -1.667614517e+00 2.48 -2.093935664e+00 -2.823002289e+00 -1.796008421e+00 2.50 -2.084076774e+00 -2.841188470e+00 -1.909049449e+00 2.52 -2.070136212e+00 -2.852245500e+00 -2.007904532e+00 2.54 -2.052563010e+00 -2.856797508e+00 -2.093663323e+00 2.56 -2.031769672e+00 -2.855425160e+00 -2.167342996e+00 2.58 -2.008134847e+00 -2.848668435e+00 -2.229892771e+00 2.60 -1.982005820e+00 -2.837029226e+00 -2.282198154e+00 2.62 -1.953700827e+00 -2.820973777e+00 -2.325084932e+00 2.64 -1.923511211e+00 -2.800934977e+00 -2.359322922e+00 2.66 -1.891703422e+00 -2.777314515e+00 -2.385629492e+00 2.68 -1.858520882e+00 -2.750484895e+00 -2.404672874e+00 2.70 -1.824185713e+00 -2.720791334e+00 -2.417075271e+00 2.72 -1.788900349e+00 -2.688553535e+00 -2.423415779e+00 2.74 -1.752849024e+00 -2.654067363e+00 -2.424233130e+00 2.76 -1.716199168e+00 -2.617606402e+00 -2.420028266e+00 2.78 -1.679102691e+00 -2.579423428e+00 -2.411266761e+00 2.80 -1.641697183e+00 -2.539751783e+00 -2.398381090e+00 2.82 -1.604107023e+00 -2.498806668e+00 -2.381772760e+00 2.84 -1.566444415e+00 -2.456786351e+00 -2.361814311e+00 2.86 -1.528810342e+00 -2.413873301e+00 -2.338851197e+00 2.88 -1.491295453e+00 -2.370235256e+00 -2.313203545e+00 2.90 -1.453980892e+00 -2.326026214e+00 -2.285167808e+00 2.92 -1.416939057e+00 -2.281387372e+00 -2.255018321e+00 2.94 -1.380234309e+00 -2.236447996e+00 -2.223008753e+00 2.96 -1.343923633e+00 -2.191326246e+00 -2.189373469e+00 2.98 -1.308057238e+00 -2.146129939e+00 -2.154328818e+00 3.00 -1.272679127e+00 -2.100957272e+00 -2.118074326e+00 3.02 -1.237827616e+00 -2.055897490e+00 -2.080793825e+00 3.04 -1.203535814e+00 -2.011031521e+00 -2.042656504e+00 3.06 -1.169832075e+00 -1.966432565e+00 -2.003817903e+00 3.08 -1.136740405e+00 -1.922166642e+00 -1.964420835e+00 3.10 -1.104280851e+00 -1.878293111e+00 -1.924596258e+00 3.12 -1.072469845e+00 -1.834865154e+00 -1.884464082e+00 3.14 -1.041320539e+00 -1.791930224e+00 -1.844133936e+00 3.16 -1.010843100e+00 -1.749530471e+00 -1.803705879e+00 3.18 -9.810449903e-01 -1.707703133e+00 -1.763271069e+00 3.20 -9.519312238e-01 -1.666480907e+00 -1.722912383e+00 3.22 -9.235046020e-01 -1.625892292e+00 -1.682705010e+00 3.24 -8.957659320e-01 -1.585961912e+00 -1.642716992e+00 3.26 -8.687142273e-01 -1.546710814e+00 -1.603009739e+00 3.28 -8.423468926e-01 -1.508156752e+00 -1.563638504e+00 3.30 -8.166598936e-01 -1.470314445e+00 -1.524652838e+00 3.32 -7.916479132e-01 -1.433195824e+00 -1.486097002e+00 3.34 -7.673044953e-01 -1.396810256e+00 -1.448010359e+00 3.36 -7.436221764e-01 -1.361164760e+00 -1.410427744e+00 3.38 -7.205926064e-01 -1.326264203e+00 -1.373379801e+00 3.40 -6.982066595e-01 -1.292111483e+00 -1.336893304e+00 3.42 -6.764545359e-01 -1.258707703e+00 -1.300991454e+00 3.44 -6.553258539e-01 -1.226052327e+00 -1.265694158e+00 3.46 -6.348097353e-01 -1.194143333e+00 -1.231018285e+00 3.48 -6.148948827e-01 -1.162977348e+00 -1.196977913e+00 3.50 -5.955696498e-01 -1.132549776e+00 -1.163584551e+00 3.52 -5.768221059e-01 -1.102854921e+00 -1.130847350e+00 3.54 -5.586400941e-01 -1.073886093e+00 -1.098773297e+00 3.56 -5.410112848e-01 -1.045635713e+00 -1.067367402e+00 3.58 -5.239232230e-01 -1.018095409e+00 -1.036632864e+00 3.60 -5.073633724e-01 -9.912561025e-01 -1.006571230e+00 3.62 -4.913191544e-01 -9.651080927e-01 -9.771825420e-01 3.64 -4.757779836e-01 -9.396411294e-01 -9.484654737e-01 3.66 -4.607272994e-01 -9.148444849e-01 -9.204174581e-01 3.68 -4.461545947e-01 -8.907070180e-01 -8.930348049e-01 3.70 -4.320474410e-01 -8.672172338e-01 -8.663128099e-01 3.72 -4.183935116e-01 -8.443633391e-01 -8.402458570e-01 3.74 -4.051806012e-01 -8.221332925e-01 -8.148275125e-01 3.76 -3.923966439e-01 -8.005148517e-01 -7.900506118e-01 3.78 -3.800297289e-01 -7.794956163e-01 -7.659073409e-01 3.80 -3.680681138e-01 -7.590630669e-01 -7.423893108e-01 3.82 -3.565002367e-01 -7.392046017e-01 -7.194876270e-01 3.84 -3.453147265e-01 -7.199075691e-01 -6.971929530e-01 3.86 -3.345004111e-01 -7.011592985e-01 -6.754955697e-01 3.88 -3.240463253e-01 -6.829471273e-01 -6.543854296e-01 3.90 -3.139417161e-01 -6.652584264e-01 -6.338522069e-01 3.92 -3.041760486e-01 -6.480806229e-01 -6.138853437e-01 3.94 -2.947390088e-01 -6.314012207e-01 -5.944740924e-01 3.96 -2.856205073e-01 -6.152078194e-01 -5.756075547e-01 3.98 -2.768106810e-01 -5.994881308e-01 -5.572747170e-01 4.00 -2.682998948e-01 -5.842299943e-01 -5.394644837e-01 4.02 -2.600787415e-01 -5.694213903e-01 -5.221657063e-01 4.04 -2.521380427e-01 -5.550504523e-01 -5.053672115e-01 4.06 -2.444688474e-01 -5.411054776e-01 -4.890578254e-01 4.08 -2.370624315e-01 -5.275749365e-01 -4.732263964e-01 4.10 -2.299102962e-01 -5.144474809e-01 -4.578618157e-01 4.12 -2.230041658e-01 -5.017119510e-01 -4.429530359e-01 4.14 -2.163359856e-01 -4.893573817e-01 -4.284890874e-01 4.16 -2.098979196e-01 -4.773730078e-01 -4.144590940e-01 4.18 -2.036823471e-01 -4.657482682e-01 -4.008522861e-01 4.20 -1.976818600e-01 -4.544728097e-01 -3.876580128e-01 4.22 -1.918892597e-01 -4.435364893e-01 -3.748657526e-01 4.24 -1.862975530e-01 -4.329293771e-01 -3.624651229e-01 4.26 -1.808999490e-01 -4.226417570e-01 -3.504458887e-01 4.28 -1.756898553e-01 -4.126641284e-01 -3.387979694e-01 4.30 -1.706608740e-01 -4.029872063e-01 -3.275114453e-01 4.32 -1.658067977e-01 -3.936019211e-01 -3.165765635e-01 4.34 -1.611216060e-01 -3.844994185e-01 -3.059837415e-01 4.36 -1.565994608e-01 -3.756710586e-01 -2.957235722e-01 4.38 -1.522347028e-01 -3.671084143e-01 -2.857868262e-01 4.40 -1.480218471e-01 -3.588032704e-01 -2.761644545e-01 4.42 -1.439555790e-01 -3.507476212e-01 -2.668475909e-01 4.44 -1.400307505e-01 -3.429336688e-01 -2.578275525e-01 4.46 -1.362423754e-01 -3.353538206e-01 -2.490958413e-01 4.48 -1.325856259e-01 -3.280006866e-01 -2.406441444e-01 4.50 -1.290558284e-01 -3.208670771e-01 -2.324643338e-01 4.52 -1.256484593e-01 -3.139459996e-01 -2.245484665e-01 4.54 -1.223591411e-01 -3.072306556e-01 -2.168887832e-01 4.56 -1.191836390e-01 -3.007144376e-01 -2.094777079e-01 4.58 -1.161178564e-01 -2.943909260e-01 -2.023078461e-01 4.60 -1.131578313e-01 -2.882538853e-01 -1.953719838e-01 4.62 -1.102997330e-01 -2.822972611e-01 -1.886630852e-01 4.64 -1.075398578e-01 -2.765151762e-01 -1.821742910e-01 4.66 -1.048746258e-01 -2.709019273e-01 -1.758989165e-01 4.68 -1.023005774e-01 -2.654519815e-01 -1.698304488e-01 4.70 -9.981436951e-02 -2.601599721e-01 -1.639625448e-01 4.72 -9.741277250e-02 -2.550206958e-01 -1.582890286e-01 4.74 -9.509266672e-02 -2.500291080e-01 -1.528038884e-01 4.76 -9.285103927e-02 -2.451803201e-01 -1.475012744e-01 4.78 -9.068498085e-02 -2.404695953e-01 -1.423754956e-01 4.80 -8.859168265e-02 -2.358923450e-01 -1.374210170e-01 4.82 -8.656843331e-02 -2.314441253e-01 -1.326324565e-01 4.84 -8.461261600e-02 -2.271206332e-01 -1.280045822e-01 4.86 -8.272170548e-02 -2.229177031e-01 -1.235323093e-01 4.88 -8.089326533e-02 -2.188313034e-01 -1.192106970e-01 4.90 -7.912494519e-02 -2.148575327e-01 -1.150349454e-01 4.92 -7.741447809e-02 -2.109926165e-01 -1.110003925e-01 4.94 -7.575967785e-02 -2.072329038e-01 -1.071025113e-01 4.96 -7.415843654e-02 -2.035748635e-01 -1.033369064e-01 4.98 -7.260872200e-02 -2.000150815e-01 -9.969931145e-02 5.00 -7.085233148e-02 -1.965502567e-01 -9.618558558e-02 5.02 -6.542532244e-02 -1.931771986e-01 -9.279171075e-02 5.04 -4.984781928e-02 -1.898928236e-01 -8.951378870e-02 5.06 -3.782871762e-02 -1.866941519e-01 -8.634803793e-02 5.08 -3.655435107e-02 -1.835783048e-01 -8.329079086e-02 5.10 -3.532955565e-02 -1.805425014e-01 -8.033849091e-02 5.12 -3.414600156e-02 -1.775840556e-01 -7.748768964e-02 5.14 -3.300229980e-02 -1.747003737e-01 -7.473504396e-02 5.16 -3.189710770e-02 -1.718889510e-01 -7.207731340e-02 5.18 -3.082912738e-02 -1.691473694e-01 -6.951135732e-02 5.20 -2.979710434e-02 -1.664732948e-01 -6.703413228e-02 5.22 -2.879982605e-02 -1.638644741e-01 -6.464268940e-02 5.24 -2.783612054e-02 -1.613187330e-01 -6.233417178e-02 5.26 -2.690485515e-02 -1.588339735e-01 -6.010581198e-02 5.28 -2.600493519e-02 -1.564081711e-01 -5.795492950e-02 5.30 -2.513530271e-02 -1.540393728e-01 -5.587892836e-02 5.32 -2.429493533e-02 -1.517256948e-01 -5.387529474e-02 5.34 -2.348284501e-02 -1.494653198e-01 -5.194159462e-02 5.36 -2.269807697e-02 -1.472564954e-01 -5.007547151e-02 5.38 -2.193970857e-02 -1.450975316e-01 -4.827464417e-02 5.40 -2.120684823e-02 -1.429867987e-01 -4.653690452e-02 5.42 -2.049863445e-02 -1.409227257e-01 -4.486011540e-02 5.44 -1.981423475e-02 -1.389037977e-01 -4.324220856e-02 5.46 -1.915298763e-02 -1.369285545e-01 -4.168118262e-02 5.48 -1.869256892e-02 -1.349955887e-01 -4.017510103e-02 5.50 -1.973514593e-02 -1.331035436e-01 -3.872209019e-02 5.52 -2.344709308e-02 -1.312511117e-01 -3.732033754e-02 5.54 -2.387188464e-02 -1.294370330e-01 -3.596808973e-02 5.56 -2.197978992e-02 -1.276600932e-01 -3.466365081e-02 5.58 -2.125765616e-02 -1.259191223e-01 -3.340538049e-02 5.60 -2.055908306e-02 -1.242129931e-01 -3.219169245e-02 5.62 -1.988331406e-02 -1.225406193e-01 -3.102105267e-02 5.64 -1.922961610e-02 -1.209009545e-01 -2.989197781e-02 5.66 -1.859727900e-02 -1.192929906e-01 -2.880303366e-02 5.68 -1.798561472e-02 -1.177157565e-01 -2.775283360e-02 5.70 -1.739395678e-02 -1.161683166e-01 -2.674003713e-02 5.72 -1.682165954e-02 -1.146497697e-01 -2.576334842e-02 5.74 -1.626809767e-02 -1.131592479e-01 -2.482151488e-02 5.76 -1.573266549e-02 -1.116959151e-01 -2.391332584e-02 5.78 -1.521477640e-02 -1.102589659e-01 -2.303761121e-02 5.80 -1.471386231e-02 -1.088476246e-01 -2.219324017e-02 5.82 -1.422937310e-02 -1.074611442e-01 -2.137911994e-02 5.84 -1.376077606e-02 -1.060988051e-01 -2.059419457e-02 5.86 -1.330755534e-02 -1.047599143e-01 -1.983744375e-02 5.88 -1.286921150e-02 -1.034438041e-01 -1.910788168e-02 5.90 -1.244526096e-02 -1.021498318e-01 -1.840455591e-02 5.92 -1.203523556e-02 -1.008773781e-01 -1.772654634e-02 5.94 -1.163868204e-02 -9.962584648e-02 -1.707296413e-02 5.96 -1.125516161e-02 -9.839466250e-02 -1.644295066e-02 5.98 -1.088424951e-02 -9.718327279e-02 -1.583567660e-02 6.00 -1.052553459e-02 -9.599114431e-02 -1.525034091e-02