# 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 = OTa3 # 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 6.769214478e+02 nan nan 1.08 6.110370582e+02 nan nan 1.10 5.520724391e+02 nan nan 1.12 4.990331119e+02 nan nan 1.14 4.504247139e+02 nan nan 1.16 4.060154088e+02 6.182798342e+02 nan 1.18 3.656163301e+02 5.621656764e+02 8.811182233e+02 1.20 3.289912249e+02 5.099581238e+02 8.015636135e+02 1.22 2.958777218e+02 4.617232429e+02 7.280193172e+02 1.24 2.660026916e+02 4.174109599e+02 6.604078146e+02 1.26 2.390930566e+02 3.768908284e+02 5.985311372e+02 1.28 2.148831817e+02 3.399791466e+02 5.421115398e+02 1.30 1.931197412e+02 3.064593271e+02 4.908220511e+02 1.32 1.735647255e+02 2.760970211e+02 4.443091565e+02 1.34 1.559970882e+02 2.486511845e+02 4.022093928e+02 1.36 1.402134269e+02 2.238820171e+02 3.641612537e+02 1.38 1.260279742e+02 2.015565100e+02 3.298135073e+02 1.40 1.132721253e+02 1.814521745e+02 2.988307856e+02 1.42 1.017936533e+02 1.633594022e+02 2.708971208e+02 1.44 9.145573264e+01 1.470828037e+02 2.457179505e+02 1.46 8.213585950e+01 1.324417983e+02 2.230209983e+02 1.48 7.372472558e+01 1.192706622e+02 2.025563429e+02 1.50 6.612509233e+01 1.074181951e+02 1.840959155e+02 1.52 5.925069361e+01 9.674712827e+01 1.674326075e+02 1.54 5.302518718e+01 8.713336390e+01 1.523791277e+02 1.56 4.738116715e+01 7.846511691e+01 1.387667114e+02 1.58 4.225924287e+01 7.064200803e+01 1.264437576e+02 1.60 3.760716601e+01 6.357414594e+01 1.152744491e+02 1.62 3.337871312e+01 5.718122428e+01 1.051373957e+02 1.64 2.953261382e+01 5.139165147e+01 9.592432650e+01 1.66 2.603197584e+01 4.614172521e+01 8.753884885e+01 1.68 2.284381739e+01 4.137485863e+01 7.989528566e+01 1.70 1.993864586e+01 3.704086195e+01 7.291759545e+01 1.72 1.729007865e+01 3.309528073e+01 6.653837770e+01 1.74 1.487450369e+01 2.949879012e+01 6.069796218e+01 1.76 1.267077591e+01 2.621664324e+01 5.534357962e+01 1.78 1.065994638e+01 2.321816962e+01 5.042860749e+01 1.80 8.825021125e+00 2.047624130e+01 4.591176744e+01 1.82 7.150746506e+00 1.796666409e+01 4.175621052e+01 1.84 5.623418458e+00 1.566779366e+01 3.792893969e+01 1.86 4.230713026e+00 1.356025467e+01 3.440038707e+01 1.88 2.961528718e+00 1.162669077e+01 3.114403750e+01 1.90 1.805794480e+00 9.851541909e+00 2.813609309e+01 1.92 7.543163482e-01 8.220846284e+00 2.535517496e+01 1.94 -2.013092648e-01 6.722064527e+00 2.278205822e+01 1.96 -1.068769712e+00 5.343923693e+00 2.039943684e+01 1.98 -1.855102703e+00 4.076278974e+00 1.819171510e+01 2.00 -2.566756134e+00 2.909991178e+00 1.614482281e+01 2.02 -3.209641874e+00 1.836818211e+00 1.424605151e+01 2.04 -3.789184097e+00 8.493189622e-01 1.248390940e+01 2.06 -4.310362814e+00 -5.923183078e-02 1.084799275e+01 2.08 -4.777753076e+00 -8.949190113e-01 9.328871915e+00 2.10 -5.195560310e+00 -1.663253868e+00 7.917990256e+00 2.12 -5.567652233e+00 -2.369233444e+00 6.607574418e+00 2.14 -5.897587686e+00 -3.017393189e+00 5.390554648e+00 2.16 -6.188642738e+00 -3.611853738e+00 4.260493939e+00 2.18 -6.443834338e+00 -4.156362529e+00 3.211524968e+00 2.20 -6.665941775e+00 -4.654330860e+00 2.238293891e+00 2.22 -6.857526202e+00 -5.108866941e+00 1.335910170e+00 2.24 -7.020948390e+00 -5.522805422e+00 4.999017311e-01 2.26 -7.158384928e+00 -5.898733795e+00 -2.738251971e-01 2.28 -7.271843013e+00 -6.239016071e+00 -9.890221101e-01 2.30 -7.363176092e+00 -6.545819653e+00 -1.649139052e+00 2.32 -7.434108952e+00 -6.821168308e+00 -2.257404567e+00 2.34 -7.486254796e+00 -7.066974614e+00 -2.816874852e+00 2.36 -7.521122361e+00 -7.285046612e+00 -3.330444219e+00 2.38 -7.540122191e+00 -7.477092948e+00 -3.800853278e+00 2.40 -7.544572532e+00 -7.644727731e+00 -4.230696704e+00 2.42 -7.535704905e+00 -7.789475138e+00 -4.622430631e+00 2.44 -7.514669352e+00 -7.912773768e+00 -4.978379680e+00 2.46 -7.482539375e+00 -8.015980759e+00 -5.300743637e+00 2.48 -7.440316594e+00 -8.100375655e+00 -5.591603809e+00 2.50 -7.388935129e+00 -8.167164061e+00 -5.852929061e+00 2.52 -7.329265739e+00 -8.217481049e+00 -6.086581555e+00 2.54 -7.262119705e+00 -8.252394356e+00 -6.294322208e+00 2.56 -7.188252499e+00 -8.272907340e+00 -6.477815876e+00 2.58 -7.108367228e+00 -8.279961715e+00 -6.638636285e+00 2.60 -7.023117887e+00 -8.274440035e+00 -6.778270708e+00 2.62 -6.933112413e+00 -8.257167938e+00 -6.898124424e+00 2.64 -6.838915559e+00 -8.228916114e+00 -6.999524936e+00 2.66 -6.741051609e+00 -8.190401977e+00 -7.083725999e+00 2.68 -6.640006917e+00 -8.142291004e+00 -7.151911426e+00 2.70 -6.536232308e+00 -8.085197693e+00 -7.205198721e+00 2.72 -6.430145331e+00 -8.019686056e+00 -7.244642519e+00 2.74 -6.322132382e+00 -7.946269564e+00 -7.271237860e+00 2.76 -6.212550692e+00 -7.865410378e+00 -7.285923291e+00 2.78 -6.101730205e+00 -7.777517684e+00 -7.289583819e+00 2.80 -5.989975340e+00 -7.682944818e+00 -7.283053713e+00 2.82 -5.877566648e+00 -7.581984753e+00 -7.267119164e+00 2.84 -5.764762364e+00 -7.474863278e+00 -7.242520809e+00 2.86 -5.651799875e+00 -7.361728848e+00 -7.209956129e+00 2.88 -5.538897089e+00 -7.242637478e+00 -7.170081729e+00 2.90 -5.426253727e+00 -7.117529966e+00 -7.123515493e+00 2.92 -5.314052534e+00 -6.986196845e+00 -7.070838639e+00 2.94 -5.202460417e+00 -6.848222691e+00 -7.012597666e+00 2.96 -5.091629508e+00 -6.702893882e+00 -6.949306197e+00 2.98 -4.981698170e+00 -6.549037078e+00 -6.881446738e+00 3.00 -4.872791935e+00 -6.384714903e+00 -6.809472335e+00 3.02 -4.765024384e+00 -6.206592311e+00 -6.733808157e+00 3.04 -4.658497970e+00 -6.008414019e+00 -6.654852992e+00 3.06 -4.553304797e+00 -5.776420038e+00 -6.572980665e+00 3.08 -4.449527343e+00 -5.468054212e+00 -6.488541389e+00 3.10 -4.347239136e+00 -4.906539983e+00 -6.401863038e+00 3.12 -4.246505393e+00 -4.589057198e+00 -6.313252363e+00 3.14 -4.147383613e+00 -4.437707652e+00 -6.222996140e+00 3.16 -4.049924135e+00 -4.324960019e+00 -6.131362259e+00 3.18 -3.954170655e+00 -4.220712670e+00 -6.038600755e+00 3.20 -3.860160715e+00 -4.118936788e+00 -5.944944793e+00 3.22 -3.767926155e+00 -4.018562682e+00 -5.850611592e+00 3.24 -3.677493538e+00 -3.919452715e+00 -5.755803305e+00 3.26 -3.588884545e+00 -3.821631199e+00 -5.660707855e+00 3.28 -3.502116342e+00 -3.725145327e+00 -5.565499726e+00 3.30 -3.417201927e+00 -3.630041210e+00 -5.470340711e+00 3.32 -3.334150444e+00 -3.536360117e+00 -5.375380622e+00 3.34 -3.252967487e+00 -3.444138152e+00 -5.280757962e+00 3.36 -3.173655374e+00 -3.353406487e+00 -5.186600564e+00 3.38 -3.096213400e+00 -3.264191675e+00 -5.093026196e+00 3.40 -3.020638084e+00 -3.176515962e+00 -5.000143128e+00 3.42 -2.946923383e+00 -3.090397579e+00 -4.908050680e+00 3.44 -2.875060903e+00 -3.005851020e+00 -4.816839731e+00 3.46 -2.805040084e+00 -2.922887307e+00 -4.726593208e+00 3.48 -2.736848380e+00 -2.841514237e+00 -4.637386544e+00 3.50 -2.670471422e+00 -2.761736617e+00 -4.549288117e+00 3.52 -2.605893166e+00 -2.683556483e+00 -4.462359663e+00 3.54 -2.543096036e+00 -2.606973309e+00 -4.376656666e+00 3.56 -2.482061049e+00 -2.531984201e+00 -4.292228727e+00 3.58 -2.422767937e+00 -2.458584084e+00 -4.209119921e+00 3.60 -2.365195256e+00 -2.386765872e+00 -4.127369125e+00 3.62 -2.309320489e+00 -2.316520637e+00 -4.047010334e+00 3.64 -2.255120137e+00 -2.247837755e+00 -3.968072960e+00 3.66 -2.202569809e+00 -2.180705058e+00 -3.890582115e+00 3.68 -2.151644304e+00 -2.115108963e+00 -3.814558879e+00 3.70 -2.102317682e+00 -2.051034605e+00 -3.740020552e+00 3.72 -2.054563336e+00 -1.988465953e+00 -3.666980897e+00 3.74 -2.008354058e+00 -1.927385923e+00 -3.595450367e+00 3.76 -1.963662100e+00 -1.867776484e+00 -3.525436321e+00 3.78 -1.920459229e+00 -1.809618756e+00 -3.456943226e+00 3.80 -1.878716785e+00 -1.752893104e+00 -3.389972856e+00 3.82 -1.838405728e+00 -1.697579221e+00 -3.324524473e+00 3.84 -1.799496689e+00 -1.643656213e+00 -3.260595001e+00 3.86 -1.761960017e+00 -1.591102671e+00 -3.198179192e+00 3.88 -1.725765821e+00 -1.539896745e+00 -3.137269780e+00 3.90 -1.690884015e+00 -1.490016206e+00 -3.077857637e+00 3.92 -1.657284358e+00 -1.441438511e+00 -3.019931902e+00 3.94 -1.624936496e+00 -1.394140859e+00 -2.963480127e+00 3.96 -1.593809999e+00 -1.348100244e+00 -2.908488392e+00 3.98 -1.563874400e+00 -1.303293503e+00 -2.854941433e+00 4.00 -1.535099232e+00 -1.259697366e+00 -2.802822753e+00 4.02 -1.507454063e+00 -1.217288494e+00 -2.752114728e+00 4.04 -1.480908535e+00 -1.176043524e+00 -2.702798711e+00 4.06 -1.455432394e+00 -1.135939100e+00 -2.654855126e+00 4.08 -1.430995529e+00 -1.096951909e+00 -2.608263564e+00 4.10 -1.407568000e+00 -1.059058715e+00 -2.563002865e+00 4.12 -1.385120074e+00 -1.022236382e+00 -2.519051203e+00 4.14 -1.363622255e+00 -9.864619049e-01 -2.476386161e+00 4.16 -1.343045315e+00 -9.517124330e-01 -2.434984805e+00 4.18 -1.323360321e+00 -9.179652905e-01 -2.394823755e+00 4.20 -1.304538667e+00 -8.851979980e-01 -2.355879248e+00 4.22 -1.286552096e+00 -8.533882903e-01 -2.318127200e+00 4.24 -1.269372732e+00 -8.225141334e-01 -2.281543264e+00 4.26 -1.252973096e+00 -7.925537396e-01 -2.246102888e+00 4.28 -1.237326138e+00 -7.634855809e-01 -2.211781360e+00 4.30 -1.222405252e+00 -7.352884013e-01 -2.178553862e+00 4.32 -1.208184296e+00 -7.079412276e-01 -2.146395513e+00 4.34 -1.194637612e+00 -6.814233791e-01 -2.115281411e+00 4.36 -1.181740046e+00 -6.557144761e-01 -2.085186674e+00 4.38 -1.169466953e+00 -6.307944472e-01 -2.056086477e+00 4.40 -1.157794220e+00 -6.066435359e-01 -2.027956087e+00 4.42 -1.146698272e+00 -5.832423058e-01 -2.000770894e+00 4.44 -1.136156086e+00 -5.605716454e-01 -1.974506441e+00 4.46 -1.126145193e+00 -5.386127716e-01 -1.949138456e+00 4.48 -1.116643690e+00 -5.173472331e-01 -1.924642870e+00 4.50 -1.107630243e+00 -4.967569123e-01 -1.900995848e+00 4.52 -1.099084091e+00 -4.768240271e-01 -1.878173807e+00 4.54 -1.090985047e+00 -4.575311322e-01 -1.856153439e+00 4.56 -1.083313501e+00 -4.388611189e-01 -1.834911723e+00 4.58 -1.076050414e+00 -4.207972157e-01 -1.814425949e+00 4.60 -1.069177324e+00 -4.033229873e-01 -1.794673730e+00 4.62 -1.062676333e+00 -3.864223340e-01 -1.775633014e+00 4.64 -1.056530114e+00 -3.700794900e-01 -1.757282097e+00 4.66 -1.050721895e+00 -3.542790217e-01 -1.739599636e+00 4.68 -1.045235459e+00 -3.390058254e-01 -1.722564655e+00 4.70 -1.040055136e+00 -3.242451252e-01 -1.706156555e+00 4.72 -1.035165794e+00 -3.099824702e-01 -1.690355121e+00 4.74 -1.030552829e+00 -2.962037311e-01 -1.675140528e+00 4.76 -1.026202160e+00 -2.828950975e-01 -1.660493345e+00 4.78 -1.022100215e+00 -2.700430738e-01 -1.646394540e+00 4.80 -1.018233922e+00 -2.576344762e-01 -1.632825482e+00 4.82 -1.014590699e+00 -2.456564286e-01 -1.619767946e+00 4.84 -1.011158443e+00 -2.340963584e-01 -1.607204109e+00 4.86 -1.007925518e+00 -2.229419926e-01 -1.595116557e+00 4.88 -1.004880741e+00 -2.121813534e-01 -1.583488278e+00 4.90 -1.002013376e+00 -2.018027541e-01 -1.572302668e+00 4.92 -9.993131169e-01 -1.917947942e-01 -1.561543525e+00 4.94 -9.967700774e-01 -1.821463553e-01 -1.551195051e+00 4.96 -9.943747794e-01 -1.728465962e-01 -1.541241844e+00 4.98 -9.921181399e-01 -1.638849484e-01 -1.531668901e+00 5.00 -9.998498679e-01 -1.552511111e-01 -1.522461610e+00 5.02 -1.130685508e+00 -1.469350470e-01 -1.513605750e+00 5.04 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