# 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 = Ag3Ta # 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 8.224217502e+02 nan nan 1.08 7.443172829e+02 nan nan 1.10 6.732475196e+02 nan nan 1.12 6.088809719e+02 nan nan 1.14 5.507933488e+02 nan nan 1.16 4.984867888e+02 6.599938082e+02 nan 1.18 4.507099685e+02 6.042194005e+02 9.390636552e+02 1.20 4.069812858e+02 5.526679255e+02 8.603942197e+02 1.22 3.672142726e+02 5.052468252e+02 7.879826395e+02 1.24 3.312296323e+02 4.617906265e+02 7.215776159e+02 1.26 2.987919995e+02 4.220870393e+02 6.608577831e+02 1.28 2.696360058e+02 3.858964162e+02 6.054608899e+02 1.30 2.434846288e+02 3.529660657e+02 5.550052609e+02 1.32 2.200618186e+02 3.230405920e+02 5.091052999e+02 1.34 1.991008892e+02 2.958691896e+02 4.673824237e+02 1.36 1.803498056e+02 2.712106171e+02 4.294725168e+02 1.38 1.635742420e+02 2.488364204e+02 3.950307602e+02 1.40 1.485590345e+02 2.285328098e+02 3.637344396e+02 1.42 1.351006856e+02 2.100806652e+02 3.352529496e+02 1.44 1.227885654e+02 1.926733630e+02 3.083745267e+02 1.46 1.114480350e+02 1.761005215e+02 2.827818640e+02 1.48 1.010405453e+02 1.604841324e+02 2.586563022e+02 1.50 9.151692967e+01 1.458900752e+02 2.360950975e+02 1.52 8.282189326e+01 1.323428533e+02 2.151335213e+02 1.54 7.489719962e+01 1.198367775e+02 1.957616306e+02 1.56 6.768397821e+01 1.083446562e+02 1.779373007e+02 1.58 6.112435757e+01 9.782450617e+01 1.615962864e+02 1.60 5.516258831e+01 8.822469146e+01 1.466599277e+02 1.62 4.974577881e+01 7.948782155e+01 1.330409930e+02 1.64 4.482434105e+01 7.155367277e+01 1.206480588e+02 1.66 4.035222314e+01 6.436134453e+01 1.093887405e+02 1.68 3.628698584e+01 5.785081886e+01 9.917202924e+01 1.70 3.258976808e+01 5.196405794e+01 8.990993529e+01 1.72 2.922517449e+01 4.664574606e+01 8.151859851e+01 1.74 2.616111193e+01 4.184376038e+01 7.391899210e+01 1.76 2.336859387e+01 3.750943705e+01 6.703731951e+01 1.78 2.082152633e+01 3.359768486e+01 6.080518271e+01 1.80 1.849648684e+01 3.006698715e+01 5.515958304e+01 1.82 1.637250337e+01 2.687932376e+01 5.004280214e+01 1.84 1.443083884e+01 2.400003728e+01 4.540219957e+01 1.86 1.265478443e+01 2.139766258e+01 4.118995529e+01 1.88 1.102946424e+01 1.904373365e+01 3.736277829e+01 1.90 9.541652622e+00 1.691257854e+01 3.388159742e+01 1.92 8.179603642e+00 1.498111017e+01 3.071124616e+01 1.94 6.932845981e+00 1.322861892e+01 2.782015006e+01 1.96 5.791923836e+00 1.163657095e+01 2.518002287e+01 1.98 4.748256198e+00 1.018841499e+01 2.276557554e+01 2.00 3.794002372e+00 8.869399563e+00 2.055424080e+01 2.02 2.921968562e+00 7.666401593e+00 1.852591491e+01 2.04 2.125557334e+00 6.567766865e+00 1.666271735e+01 2.06 1.398721152e+00 5.563162578e+00 1.494876858e+01 2.08 7.359183965e-01 4.643441691e+00 1.336998561e+01 2.10 1.320720486e-01 3.800518721e+00 1.191389476e+01 2.12 -4.174689275e-01 3.027256440e+00 1.056946088e+01 2.14 -9.169655037e-01 2.317362837e+00 9.326931948e+00 2.16 -1.370321862e+00 1.665286975e+00 8.177682053e+00 2.18 -1.781116097e+00 1.066083972e+00 7.114008164e+00 2.20 -2.152628482e+00 5.153231825e-01 6.128991689e+00 2.22 -2.487867429e+00 9.033757974e-03 5.216416141e+00 2.24 -2.789593266e+00 -4.563437389e-01 4.370693940e+00 2.26 -3.060339979e+00 -8.840011104e-01 3.586800150e+00 2.28 -3.302435079e+00 -1.276802040e+00 2.860212632e+00 2.30 -3.518017717e+00 -1.637317682e+00 2.186858124e+00 2.32 -3.709055189e+00 -1.967858657e+00 1.563063738e+00 2.34 -3.877357965e+00 -2.270503765e+00 9.855134046e-01 2.36 -4.024593370e+00 -2.547125713e+00 4.512088189e-01 2.38 -4.152298034e+00 -2.799414149e+00 -4.256554438e-02 2.40 -4.261889210e+00 -3.028896262e+00 -4.982737517e-01 2.42 -4.354677071e+00 -3.236960491e+00 -9.181643653e-01 2.44 -4.431884791e+00 -3.424901502e+00 -1.304338286e+00 2.46 -4.494660879e+00 -3.593944974e+00 -1.658786291e+00 2.48 -4.544083608e+00 -3.745251786e+00 -1.983395656e+00 2.50 -4.581164914e+00 -3.879921164e+00 -2.279955197e+00 2.52 -4.606854073e+00 -3.998993680e+00 -2.550160083e+00 2.54 -4.622041188e+00 -4.103454114e+00 -2.795616424e+00 2.56 -4.627560491e+00 -4.194234176e+00 -3.017845636e+00 2.58 -4.624193465e+00 -4.272215101e+00 -3.218288606e+00 2.60 -4.612671796e+00 -4.338230122e+00 -3.398309657e+00 2.62 -4.593680176e+00 -4.393066819e+00 -3.559200332e+00 2.64 -4.567858935e+00 -4.437469360e+00 -3.702182985e+00 2.66 -4.535806552e+00 -4.472140636e+00 -3.828414222e+00 2.68 -4.498082011e+00 -4.497744280e+00 -3.938988158e+00 2.70 -4.455207030e+00 -4.514906605e+00 -4.034939532e+00 2.72 -4.407668175e+00 -4.524218428e+00 -4.117246674e+00 2.74 -4.355918846e+00 -4.526236814e+00 -4.186834318e+00 2.76 -4.300381152e+00 -4.521486730e+00 -4.244576299e+00 2.78 -4.241447681e+00 -4.510462609e+00 -4.291298102e+00 2.80 -4.179483164e+00 -4.493629838e+00 -4.327779305e+00 2.82 -4.114826046e+00 -4.471426164e+00 -4.354755892e+00 2.84 -4.047789955e+00 -4.444263018e+00 -4.372922465e+00 2.86 -3.978665081e+00 -4.412526776e+00 -4.382934340e+00 2.88 -3.907719476e+00 -4.376579930e+00 -4.385409548e+00 2.90 -3.835200253e+00 -4.336762200e+00 -4.380930738e+00 2.92 -3.761334717e+00 -4.293391566e+00 -4.370046987e+00 2.94 -3.686331399e+00 -4.246765225e+00 -4.353275520e+00 2.96 -3.610381025e+00 -4.197160481e+00 -4.331103350e+00 2.98 -3.533657385e+00 -4.144835553e+00 -4.303988837e+00 3.00 -3.456318131e+00 -4.090030304e+00 -4.272363166e+00 3.02 -3.378505489e+00 -4.032966879e+00 -4.236631764e+00 3.04 -3.300346871e+00 -3.973850261e+00 -4.197175631e+00 3.06 -3.221955401e+00 -3.912868709e+00 -4.154352623e+00 3.08 -3.143430330e+00 -3.850194082e+00 -4.108498657e+00 3.10 -3.064857333e+00 -3.785982021e+00 -4.059928867e+00 3.12 -2.986308665e+00 -3.720371957e+00 -4.008938697e+00 3.14 -2.907843165e+00 -3.653486912e+00 -3.955804940e+00 3.16 -2.829506053e+00 -3.585433027e+00 -3.900786730e+00 3.18 -2.751328493e+00 -3.516298740e+00 -3.844126478e+00 3.20 -2.673326835e+00 -3.446153497e+00 -3.786050769e+00 3.22 -2.595501461e+00 -3.375045810e+00 -3.726771205e+00 3.24 -2.517835083e+00 -3.303000420e+00 -3.666485214e+00 3.26 -2.440290292e+00 -3.230014129e+00 -3.605376813e+00 3.28 -2.362806055e+00 -3.156049671e+00 -3.543617340e+00 3.30 -2.285292697e+00 -3.081026537e+00 -3.481366136e+00 3.32 -2.207624593e+00 -3.004806910e+00 -3.418771208e+00 3.34 -2.129629368e+00 -2.927173375e+00 -3.355969847e+00 3.36 -2.051071468e+00 -2.847792038e+00 -3.293089223e+00 3.38 -1.971626320e+00 -2.766147994e+00 -3.230246942e+00 3.40 -1.890837846e+00 -2.681423691e+00 -3.167551583e+00 3.42 -1.808044582e+00 -2.592245571e+00 -3.105103200e+00 3.44 -1.722241343e+00 -2.496074820e+00 -3.042993809e+00 3.46 -1.631793191e+00 -2.387371635e+00 -2.981307835e+00 3.48 -1.533753912e+00 -2.249069550e+00 -2.920122554e+00 3.50 -1.421838724e+00 -2.005227808e+00 -2.859508499e+00 3.52 -1.277224929e+00 -1.861530537e+00 -2.799529851e+00 3.54 -1.012793561e+00 -1.787694652e+00 -2.740244813e+00 3.56 -8.755869133e-01 -1.729560371e+00 -2.681705957e+00 3.58 -8.188324449e-01 -1.675267700e+00 -2.623960563e+00 3.60 -7.774248161e-01 -1.622619588e+00 -2.567050932e+00 3.62 -7.395186962e-01 -1.571237785e+00 -2.511014690e+00 3.64 -7.032393337e-01 -1.521055517e+00 -2.455885076e+00 3.66 -6.682884600e-01 -1.472055607e+00 -2.401691206e+00 3.68 -6.345969620e-01 -1.424227591e+00 -2.348458340e+00 3.70 -6.021275137e-01 -1.377561035e+00 -2.296208120e+00 3.72 -5.708472326e-01 -1.332044588e+00 -2.244958807e+00 3.74 -5.407240602e-01 -1.287665935e+00 -2.194725498e+00 3.76 -5.117263259e-01 -1.244411863e+00 -2.145520340e+00 3.78 -4.838227230e-01 -1.202268351e+00 -2.097352721e+00 3.80 -4.569823339e-01 -1.161220654e+00 -2.050229469e+00 3.82 -4.311746580e-01 -1.121253379e+00 -2.004155021e+00 3.84 -4.063696383e-01 -1.082350564e+00 -1.959131601e+00 3.86 -3.825376838e-01 -1.044495743e+00 -1.915159374e+00 3.88 -3.596496898e-01 -1.007672012e+00 -1.872236604e+00 3.90 -3.376770547e-01 -9.718620901e-01 -1.830359796e+00 3.92 -3.165916955e-01 -9.370483768e-01 -1.789523834e+00 3.94 -2.963660600e-01 -9.032130028e-01 -1.749722110e+00 3.96 -2.769731374e-01 -8.703378797e-01 -1.710946648e+00 3.98 -2.583864663e-01 -8.384047460e-01 -1.673188219e+00 4.00 -2.405801424e-01 -8.073952089e-01 -1.636436453e+00 4.02 -2.235288221e-01 -7.772907840e-01 -1.600679939e+00 4.04 -2.072077272e-01 -7.480729318e-01 -1.565906328e+00 4.06 -1.915926462e-01 -7.197230910e-01 -1.532102422e+00 4.08 -1.766599354e-01 -6.922227104e-01 -1.499254262e+00 4.10 -1.623865181e-01 -6.655532770e-01 -1.467347212e+00 4.12 -1.487498836e-01 -6.396963429e-01 -1.436366034e+00 4.14 -1.357280841e-01 -6.146335499e-01 -1.406294962e+00 4.16 -1.232997317e-01 -5.903466513e-01 -1.377117769e+00 4.18 -1.114439942e-01 -5.668175329e-01 -1.348817836e+00 4.20 -1.001405896e-01 -5.440282316e-01 -1.321378203e+00 4.22 -8.936978112e-02 -5.219609522e-01 -1.294781634e+00 4.24 -7.911237054e-02 -5.005980834e-01 -1.269010666e+00 4.26 -6.934969157e-02 -4.799222112e-01 -1.244047656e+00 4.28 -6.006360262e-02 -4.599161321e-01 -1.219874832e+00 4.30 -5.123647907e-02 -4.405628639e-01 -1.196474328e+00 4.32 -4.285120525e-02 -4.218456563e-01 -1.173828233e+00 4.34 -3.489116609e-02 -4.037479996e-01 -1.151918618e+00 4.36 -2.734023847e-02 -3.862536326e-01 -1.130727576e+00 4.38 -2.018278232e-02 -3.693465497e-01 -1.110237252e+00 4.40 -1.340363151e-02 -3.530110067e-01 -1.090429871e+00 4.42 -6.988084687e-03 -3.372315261e-01 -1.071287762e+00 4.44 -9.218957868e-04 -3.219929013e-01 -1.052793390e+00 4.46 4.808735424e-03 -3.072802002e-01 -1.034929368e+00 4.48 1.021717291e-02 -2.930787680e-01 -1.017678484e+00 4.50 1.531635397e-02 -2.793742295e-01 -1.001023719e+00 4.52 2.011879896e-02 -2.661524907e-01 -9.849482576e-01 4.54 2.463662090e-02 -2.533997396e-01 -9.694355110e-01 4.56 2.888153511e-02 -2.411024470e-01 -9.544691240e-01 4.58 3.286486888e-02 -2.292473665e-01 -9.400329894e-01 4.60 3.659757101e-02 -2.178215339e-01 -9.261112578e-01 4.62 4.009022135e-02 -2.068122664e-01 -9.126883469e-01 4.64 4.335304021e-02 -1.962071616e-01 -8.997489492e-01 4.66 4.639589772e-02 -1.859940958e-01 -8.872780386e-01 4.68 4.922832315e-02 -1.761612220e-01 -8.752608764e-01 4.70 5.185951395e-02 -1.666969681e-01 -8.636830159e-01 4.72 5.429834488e-02 -1.575900341e-01 -8.525303060e-01 4.74 5.655337690e-02 -1.488293896e-01 -8.417888941e-01 4.76 5.863286592e-02 -1.404042708e-01 -8.314452286e-01 4.78 6.054477149e-02 -1.323041775e-01 -8.214860599e-01 4.80 6.229676527e-02 -1.245188701e-01 -8.118984413e-01 4.82 6.389623943e-02 -1.170383655e-01 -8.026697291e-01 4.84 6.535031485e-02 -1.098529342e-01 -7.937875821e-01 4.86 6.666584911e-02 -1.029530961e-01 -7.852399605e-01 4.88 6.784944450e-02 -9.632961717e-02 -7.770151247e-01 4.90 6.890745569e-02 -8.997350508e-02 -7.691016329e-01 4.92 6.984599733e-02 -8.387600553e-02 -7.614883395e-01 4.94 7.067095147e-02 -7.802859810e-02 -7.541643915e-01 4.96 7.138797485e-02 -7.242299211e-02 -7.471192263e-01 4.98 7.200250593e-02 -6.705112248e-02 -7.403425679e-01 5.00 7.239037937e-02 -6.190514553e-02 -7.338244235e-01 5.02 7.084624857e-02 -5.697743477e-02 -7.275550797e-01 5.04 6.392679481e-02 -5.226057660e-02 -7.215250981e-01 5.06 5.479013999e-02 -4.774736612e-02 -7.157253119e-01 5.08 5.522712046e-02 -4.343080280e-02 -7.101468206e-01 5.10 5.579797401e-02 -3.930408626e-02 -7.047809860e-01 5.12 5.628951406e-02 -3.536061202e-02 -6.996194276e-01 5.14 5.670572502e-02 -3.159396724e-02 -6.946540175e-01 5.16 5.705043782e-02 -2.799792652e-02 -6.898768760e-01 5.18 5.732733475e-02 -2.456644771e-02 -6.852803663e-01 5.20 5.753995426e-02 -2.129366773e-02 -6.808570897e-01 5.22 5.769169556e-02 -1.817389847e-02 -6.765998808e-01 5.24 5.778582322e-02 -1.520162271e-02 -6.725018022e-01 5.26 5.782547151e-02 -1.237149003e-02 -6.685561396e-01 5.28 5.781364877e-02 -9.678312839e-03 -6.647563968e-01 5.30 5.775324158e-02 -7.117062421e-03 -6.610962905e-01 5.32 5.764701881e-02 -4.682865022e-03 -6.575697454e-01 5.34 5.749763567e-02 -2.370998000e-03 -6.541708891e-01 5.36 5.730763749e-02 -1.768860275e-04 -6.508940475e-01 5.38 5.707946356e-02 1.903902650e-03 -6.477337393e-01 5.40 5.681545071e-02 3.875659902e-03 -6.446846714e-01 5.42 5.651783692e-02 5.742541335e-03 -6.417417341e-01 5.44 5.618876477e-02 7.508569860e-03 -6.388999963e-01 5.46 5.582988340e-02 9.177639197e-03 -6.361547004e-01 5.48 5.492887997e-02 1.075351732e-02 -6.335012584e-01 5.50 4.948619357e-02 1.223984983e-02 -6.309352465e-01 5.52 3.358729491e-02 1.364016328e-02 -6.284524009e-01 5.54 -6.898053404e-02 1.495786844e-02 -6.260486134e-01 5.56 -2.197978992e-02 1.619626345e-02 -6.237199270e-01 5.58 -2.125765616e-02 1.735853699e-02 -6.214625313e-01 5.60 -2.055908306e-02 1.844777132e-02 -6.192727587e-01 5.62 -1.988331406e-02 1.946694528e-02 -6.171470798e-01 5.64 -1.922961610e-02 2.041893724e-02 -6.150820996e-01 5.66 -1.859727900e-02 2.130652795e-02 -6.130745533e-01 5.68 -1.798561472e-02 2.213240338e-02 -6.111213028e-01 5.70 -1.739395678e-02 2.289915743e-02 -6.092193321e-01 5.72 -1.682165954e-02 2.360929464e-02 -6.073657444e-01 5.74 -1.626809767e-02 2.426523282e-02 -6.055577577e-01 5.76 -1.573266549e-02 2.486930559e-02 -6.037927018e-01 5.78 -1.521477640e-02 2.542376491e-02 -6.020680143e-01 5.80 -1.471386231e-02 2.593078349e-02 -6.003812374e-01 5.82 -1.422937310e-02 2.639245720e-02 -5.987300148e-01 5.84 -1.376077606e-02 2.681080739e-02 -5.971120877e-01 5.86 -1.330755534e-02 2.718778315e-02 -5.955252926e-01 5.88 -1.286921150e-02 2.752526354e-02 -5.939675573e-01 5.90 -1.244526096e-02 2.782505972e-02 -5.924368984e-01 5.92 -1.203523556e-02 2.808891708e-02 -5.909314181e-01 5.94 -1.163868204e-02 2.831851726e-02 -5.894493015e-01 5.96 -1.125516161e-02 2.851548016e-02 -5.879888139e-01 5.98 -1.088424951e-02 2.868136589e-02 -5.865482975e-01 6.00 -1.052553459e-02 2.881767666e-02 -5.851261694e-01