# 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 = O3Ta # 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 1.944264176e+02 nan nan 1.08 1.725212422e+02 nan nan 1.10 1.530386711e+02 nan nan 1.12 1.357092741e+02 nan nan 1.14 1.202903942e+02 nan nan 1.16 1.065648803e+02 1.435508655e+02 nan 1.18 9.433930586e+01 1.285585868e+02 2.197416005e+02 1.20 8.344194582e+01 1.150752687e+02 1.980355517e+02 1.22 7.372068846e+01 1.029531384e+02 1.784624061e+02 1.24 6.504100122e+01 9.205619972e+01 1.608123022e+02 1.26 5.728401471e+01 8.226025875e+01 1.448934858e+02 1.28 5.034475844e+01 7.345256298e+01 1.305317394e+02 1.30 4.413056563e+01 6.553120054e+01 1.175694538e+02 1.32 3.855964776e+01 5.840436363e+01 1.058644974e+02 1.34 3.355982985e+01 5.198954914e+01 9.528899419e+01 1.36 2.906743407e+01 4.621274679e+01 8.572808388e+01 1.38 2.502629888e+01 4.100764728e+01 7.707871430e+01 1.40 2.138691833e+01 3.631489113e+01 6.924849606e+01 1.42 1.810568568e+01 3.208136978e+01 6.215463698e+01 1.44 1.514422921e+01 2.825958439e+01 5.572296451e+01 1.46 1.246882802e+01 2.480706362e+01 4.988703776e+01 1.48 1.004989681e+01 2.168583892e+01 4.458734684e+01 1.50 7.861529870e+00 1.886197417e+01 3.977059485e+01 1.52 5.881096875e+00 1.630514545e+01 3.538905596e+01 1.54 4.088883540e+00 1.398826656e+01 3.140000296e+01 1.56 2.467770549e+00 1.188715547e+01 2.776519714e+01 1.58 1.002945996e+00 9.980237442e+00 2.445043376e+01 1.60 -3.183759251e-01 8.248280502e+00 2.142513679e+01 1.62 -1.507524711e+00 6.674159454e+00 1.866199724e+01 1.64 -2.574943945e+00 5.242645083e+00 1.613664959e+01 1.66 -3.530310603e+00 3.940215410e+00 1.382738210e+01 1.68 -4.382590477e+00 2.754886368e+00 1.171487656e+01 1.70 -5.140089522e+00 1.676059514e+00 9.781974163e+00 1.72 -5.810501430e+00 6.943847470e-01 8.013464239e+00 1.74 -6.400951682e+00 -1.983637836e-01 6.395893225e+00 1.76 -6.918038371e+00 -1.009400133e+00 4.917391392e+00 1.78 -7.367870068e+00 -1.745030243e+00 3.567513091e+00 1.80 -7.756100942e+00 -2.410827012e+00 2.336970214e+00 1.82 -8.087963300e+00 -3.011917069e+00 1.217198373e+00 1.84 -8.368297793e+00 -3.553076714e+00 2.002095853e-01 1.86 -8.601581458e+00 -4.038756110e+00 -7.214471704e-01 1.88 -8.791953735e+00 -4.473101188e+00 -1.554721766e+00 1.90 -8.943240603e+00 -4.859974062e+00 -2.306096291e+00 1.92 -9.058977003e+00 -5.202972046e+00 -2.981616139e+00 1.94 -9.142427672e+00 -5.505445379e+00 -3.586918982e+00 1.96 -9.196606474e+00 -5.770513738e+00 -4.127261784e+00 1.98 -9.224294344e+00 -6.001081643e+00 -4.607545983e+00 2.00 -9.228055991e+00 -6.199852805e+00 -5.032340985e+00 2.02 -9.210255392e+00 -6.369343523e+00 -5.405906070e+00 2.04 -9.173070184e+00 -6.511895163e+00 -5.732210844e+00 2.06 -9.118505038e+00 -6.629685805e+00 -6.014954311e+00 2.08 -9.048404098e+00 -6.724741112e+00 -6.257582689e+00 2.10 -8.964462519e+00 -6.798944463e+00 -6.463306034e+00 2.12 -8.868237185e+00 -6.854046411e+00 -6.635113765e+00 2.14 -8.761156677e+00 -6.891673514e+00 -6.775789166e+00 2.16 -8.644530520e+00 -6.913336570e+00 -6.887922927e+00 2.18 -8.519557765e+00 -6.920438304e+00 -6.973925803e+00 2.20 -8.387334959e+00 -6.914280548e+00 -7.036040431e+00 2.22 -8.248863535e+00 -6.896070935e+00 -7.076352385e+00 2.24 -8.105056668e+00 -6.866929152e+00 -7.096800499e+00 2.26 -7.956745613e+00 -6.827892776e+00 -7.099186523e+00 2.28 -7.804685580e+00 -6.779922718e+00 -7.085184145e+00 2.30 -7.649561167e+00 -6.723908302e+00 -7.056347431e+00 2.32 -7.491991359e+00 -6.660672008e+00 -7.014118713e+00 2.34 -7.332534137e+00 -6.590973892e+00 -6.959835970e+00 2.36 -7.171690712e+00 -6.515515710e+00 -6.894739723e+00 2.38 -7.009909385e+00 -6.434944754e+00 -6.819979496e+00 2.40 -6.847589062e+00 -6.349857437e+00 -6.736619845e+00 2.42 -6.685082422e+00 -6.260802616e+00 -6.645646008e+00 2.44 -6.522698741e+00 -6.168284689e+00 -6.547969189e+00 2.46 -6.360706379e+00 -6.072766473e+00 -6.444431494e+00 2.48 -6.199334894e+00 -5.974671857e+00 -6.335810555e+00 2.50 -6.038776798e+00 -5.874388273e+00 -6.222823857e+00 2.52 -5.879188882e+00 -5.772268956e+00 -6.106132777e+00 2.54 -5.720693089e+00 -5.668635031e+00 -5.986346375e+00 2.56 -5.563376839e+00 -5.563777409e+00 -5.864024929e+00 2.58 -5.407292704e+00 -5.457958506e+00 -5.739683246e+00 2.60 -5.252457262e+00 -5.351413780e+00 -5.613793766e+00 2.62 -5.098848898e+00 -5.244353079e+00 -5.486789452e+00 2.64 -4.946404183e+00 -5.136961805e+00 -5.359066503e+00 2.66 -4.795012301e+00 -5.029401858e+00 -5.230986892e+00 2.68 -4.644506686e+00 -4.921812364e+00 -5.102880732e+00 2.70 -4.494652532e+00 -4.814310132e+00 -4.975048493e+00 2.72 -4.345128011e+00 -4.706989817e+00 -4.847763081e+00 2.74 -4.195495478e+00 -4.599923709e+00 -4.721271768e+00 2.76 -4.045156040e+00 -4.493161064e+00 -4.595798010e+00 2.78 -3.893275034e+00 -4.386726846e+00 -4.471543138e+00 2.80 -3.738653254e+00 -4.280619677e+00 -4.348687943e+00 2.82 -3.579488824e+00 -4.174808715e+00 -4.227394156e+00 2.84 -3.412894633e+00 -4.069229013e+00 -4.107805827e+00 2.86 -3.233786434e+00 -3.963774677e+00 -3.990050622e+00 2.88 -3.031769815e+00 -3.858288721e+00 -3.874241029e+00 2.90 -2.778844373e+00 -3.752547779e+00 -3.760475482e+00 2.92 -2.306857997e+00 -3.646238532e+00 -3.648839418e+00 2.94 -1.835596007e+00 -3.538920070e+00 -3.539406257e+00 2.96 -1.648812466e+00 -3.429961149e+00 -3.432238324e+00 2.98 -1.528417545e+00 -3.318429400e+00 -3.327387700e+00 3.00 -1.423151668e+00 -3.202880477e+00 -3.224897029e+00 3.02 -1.323930924e+00 -3.080913764e+00 -3.124800258e+00 3.04 -1.229222622e+00 -2.948089538e+00 -3.027123336e+00 3.06 -1.138682950e+00 -2.794611133e+00 -2.931884863e+00 3.08 -1.052144995e+00 -2.589539684e+00 -2.839096696e+00 3.10 -9.694692866e-01 -2.183863222e+00 -2.748764512e+00 3.12 -8.905227237e-01 -1.917002963e+00 -2.660888337e+00 3.14 -8.151757140e-01 -1.783238436e+00 -2.575463032e+00 3.16 -7.433018119e-01 -1.685159546e+00 -2.492478755e+00 3.18 -6.747776828e-01 -1.596969712e+00 -2.411921381e+00 3.20 -6.094831039e-01 -1.513138543e+00 -2.333772903e+00 3.22 -5.473009621e-01 -1.432539146e+00 -2.258011799e+00 3.24 -4.881172453e-01 -1.354901403e+00 -2.184613373e+00 3.26 -4.318210280e-01 -1.280112636e+00 -2.113550075e+00 3.28 -3.783044502e-01 -1.208088706e+00 -2.044791803e+00 3.30 -3.274626911e-01 -1.138751275e+00 -1.978306168e+00 3.32 -2.791939383e-01 -1.072023937e+00 -1.914058762e+00 3.34 -2.333993528e-01 -1.007831619e+00 -1.852013386e+00 3.36 -1.899830296e-01 -9.461005074e-01 -1.792132277e+00 3.38 -1.488519555e-01 -8.867580779e-01 -1.734376311e+00 3.40 -1.099159643e-01 -8.297331211e-01 -1.678705191e+00 3.42 -7.308768874e-02 -7.749557720e-01 -1.625077625e+00 3.44 -3.828251048e-02 -7.223575322e-01 -1.573451487e+00 3.46 -5.418508506e-03 -6.718712887e-01 -1.523783970e+00 3.48 2.558359404e-02 -6.234313280e-01 -1.476031722e+00 3.50 5.480048462e-02 -5.769733457e-01 -1.430150977e+00 3.52 8.230631703e-02 -5.324344533e-01 -1.386097673e+00 3.54 1.081727677e-01 -4.897531814e-01 -1.343827557e+00 3.56 1.324690928e-01 -4.488694797e-01 -1.303296292e+00 3.58 1.552621855e-01 -4.097247143e-01 -1.264459546e+00 3.60 1.766166339e-01 -3.722616629e-01 -1.227273074e+00 3.62 1.965947788e-01 -3.364245064e-01 -1.191692800e+00 3.64 2.152567711e-01 -3.021588205e-01 -1.157674885e+00 3.66 2.326606294e-01 -2.694115632e-01 -1.125175793e+00 3.68 2.488622976e-01 -2.381310621e-01 -1.094152349e+00 3.70 2.639157007e-01 -2.082669999e-01 -1.064561790e+00 3.72 2.778728019e-01 -1.797703976e-01 -1.036361818e+00 3.74 2.907836581e-01 -1.525935979e-01 -1.009510641e+00 3.76 3.026964745e-01 -1.266902465e-01 -9.839670094e-01 3.78 3.136576590e-01 -1.020152727e-01 -9.596902565e-01 3.80 3.237118758e-01 -7.852486933e-02 -9.366403247e-01 3.82 3.329020976e-01 -5.617647183e-02 -9.147777950e-01 3.84 3.412696578e-01 -3.492873669e-02 -8.940639108e-01 3.86 3.488543007e-01 -1.474151939e-02 -8.744605986e-01 3.88 3.556942317e-01 4.424148063e-03 -8.559304864e-01 3.90 3.618261660e-01 2.260607999e-02 -8.384369185e-01 3.92 3.672853762e-01 3.984096021e-02 -8.219439687e-01 3.94 3.721057392e-01 5.616436535e-02 -8.064164504e-01 3.96 3.763197822e-01 7.161078837e-02 -7.918199253e-01 3.98 3.799587268e-01 8.621366217e-02 -7.781207090e-01 4.00 3.830525330e-01 1.000053832e-01 -7.652858760e-01 4.02 3.856299417e-01 1.130173350e-01 -7.532832619e-01 4.04 3.877185161e-01 1.252799121e-01 -7.420814647e-01 4.06 3.893446821e-01 1.368225430e-01 -7.316498442e-01 4.08 3.905337678e-01 1.476737139e-01 -7.219585204e-01 4.10 3.913100419e-01 1.578609918e-01 -7.129783703e-01 4.12 3.916967506e-01 1.674110473e-01 -7.046810238e-01 4.14 3.917161542e-01 1.763496777e-01 -6.970388585e-01 4.16 3.913895623e-01 1.847018292e-01 -6.900249935e-01 4.18 3.907373678e-01 1.924916193e-01 -6.836132823e-01 4.20 3.897790804e-01 1.997423588e-01 -6.777783051e-01 4.22 3.885333586e-01 2.064765732e-01 -6.724953601e-01 4.24 3.870180412e-01 2.127160245e-01 -6.677404547e-01 4.26 3.852501777e-01 2.184817317e-01 -6.634902951e-01 4.28 3.832460574e-01 2.237939919e-01 -6.597222765e-01 4.30 3.810212381e-01 2.286724001e-01 -6.564144723e-01 4.32 3.785905738e-01 2.331358696e-01 -6.535456231e-01 4.34 3.759682414e-01 2.372026514e-01 -6.510951247e-01 4.36 3.731677664e-01 2.408903531e-01 -6.490430171e-01 4.38 3.702020481e-01 2.442159583e-01 -6.473699718e-01 4.40 3.670833839e-01 2.471958444e-01 -6.460572801e-01 4.42 3.638234927e-01 2.498458010e-01 -6.450868404e-01 4.44 3.604335373e-01 2.521810476e-01 -6.444411456e-01 4.46 3.569241467e-01 2.542162504e-01 -6.441032706e-01 4.48 3.533054370e-01 2.559655397e-01 -6.440568597e-01 4.50 3.495870321e-01 2.574425261e-01 -6.442861136e-01 4.52 3.457780828e-01 2.586603165e-01 -6.447757765e-01 4.54 3.418872868e-01 2.596315300e-01 -6.455111239e-01 4.56 3.379229063e-01 2.603683134e-01 -6.464779492e-01 4.58 3.338927862e-01 2.608823554e-01 -6.476625513e-01 4.60 3.298043710e-01 2.611849022e-01 -6.490517221e-01 4.62 3.256647215e-01 2.612867709e-01 -6.506327338e-01 4.64 3.214805304e-01 2.611983636e-01 -6.523933264e-01 4.66 3.172581380e-01 2.609296810e-01 -6.543216954e-01 4.68 3.130035470e-01 2.604903352e-01 -6.564064799e-01 4.70 3.087224364e-01 2.598895630e-01 -6.586367501e-01 4.72 3.044201755e-01 2.591362377e-01 -6.610019959e-01 4.74 3.001018372e-01 2.582388816e-01 -6.634921146e-01 4.76 2.957722105e-01 2.572056774e-01 -6.660974000e-01 4.78 2.914358129e-01 2.560444802e-01 -6.688085304e-01 4.80 2.870969022e-01 2.547628279e-01 -6.716165579e-01 4.82 2.827594879e-01 2.533679524e-01 -6.745128970e-01 4.84 2.784273420e-01 2.518667901e-01 -6.774893141e-01 4.86 2.741040096e-01 2.502659918e-01 -6.805379168e-01 4.88 2.697928190e-01 2.485719326e-01 -6.836511432e-01 4.90 2.654968914e-01 2.467907219e-01 -6.868217524e-01 4.92 2.612191503e-01 2.449282120e-01 -6.900428137e-01 4.94 2.569623304e-01 2.429900078e-01 -6.933076973e-01 4.96 2.527289862e-01 2.409814752e-01 -6.966100649e-01 4.98 2.485215006e-01 2.389077494e-01 -6.999438597e-01 5.00 2.443420879e-01 2.367737435e-01 -7.033032978e-01 5.02 2.401927551e-01 2.345841563e-01 -7.066828593e-01 5.04 2.360753201e-01 2.323434800e-01 -7.100772789e-01 5.06 2.319916756e-01 2.300560077e-01 -7.134815384e-01 5.08 2.279437894e-01 2.277258406e-01 -7.168908576e-01 5.10 2.239328766e-01 2.253568950e-01 -7.203006864e-01 5.12 2.199603171e-01 2.229529095e-01 -7.237066972e-01 5.14 2.160273808e-01 2.205174507e-01 -7.271047770e-01 5.16 2.121352268e-01 2.180539204e-01 -7.304910197e-01 5.18 2.082849093e-01 2.155655615e-01 -7.338617192e-01 5.20 2.044773823e-01 2.130554638e-01 -7.372133622e-01 5.22 2.007135052e-01 2.105265699e-01 -7.405426212e-01 5.24 1.969940472e-01 2.079816806e-01 -7.438463477e-01 5.26 1.933196924e-01 2.054234608e-01 -7.471215662e-01 5.28 1.896910436e-01 2.028544439e-01 -7.503654672e-01 5.30 1.861086271e-01 2.002770378e-01 -7.535754015e-01 5.32 1.825728966e-01 1.976935287e-01 -7.567488740e-01 5.34 1.790842371e-01 1.951060869e-01 -7.598835381e-01 5.36 1.756429686e-01 1.925167705e-01 -7.629771899e-01 5.38 1.722493496e-01 1.899275302e-01 -7.660277629e-01 5.40 1.689035805e-01 1.873402135e-01 -7.690333226e-01 5.42 1.656058073e-01 1.847565686e-01 -7.719920612e-01 5.44 1.623561239e-01 1.821782488e-01 -7.749022932e-01 5.46 1.591533102e-01 1.796068157e-01 -7.777624500e-01 5.48 1.543895388e-01 1.770437436e-01 -7.805710753e-01 5.50 1.355211595e-01 1.744904222e-01 -7.833268210e-01 5.52 8.159926615e-02 1.719481610e-01 -7.860284423e-01 5.54 7.257846665e-03 1.694181918e-01 -7.886747940e-01 5.56 -4.038230162e-06 1.669016723e-01 -7.912648258e-01 5.58 -3.760409323e-06 1.643996894e-01 -7.937975788e-01 5.60 -3.501628505e-06 1.619132613e-01 -7.962721816e-01 5.62 -3.260588525e-06 1.594433416e-01 -7.986878464e-01 5.64 -3.036078405e-06 1.569908209e-01 -8.010438654e-01 5.66 -2.826969420e-06 1.545565303e-01 -8.033396077e-01 5.68 -2.632209539e-06 1.521412435e-01 -8.055745156e-01 5.70 -2.450818249e-06 1.497456794e-01 -8.077481014e-01 5.72 -2.281881715e-06 1.473705047e-01 -8.098599445e-01 5.74 -2.124548274e-06 1.450163357e-01 -8.119096882e-01 5.76 -1.978024227e-06 1.426837412e-01 -8.138970367e-01 5.78 -1.841569916e-06 1.403732439e-01 -8.158217526e-01 5.80 -1.714496063e-06 1.380853229e-01 -8.176836539e-01 5.82 -1.596160358e-06 1.358204157e-01 -8.194826115e-01 5.84 -1.485964275e-06 1.335789199e-01 -8.212185468e-01 5.86 -1.383350101e-06 1.313611950e-01 -8.228914291e-01 5.88 -1.287798169e-06 1.291675644e-01 -8.245012731e-01 5.90 -1.198824276e-06 1.269983169e-01 -8.260481373e-01 5.92 -1.115977274e-06 1.248537084e-01 -8.275321208e-01 5.94 -1.038836823e-06 1.227339634e-01 -8.289533623e-01 5.96 -9.670113017e-07 1.206392766e-01 -8.303120373e-01 5.98 -9.001358500e-07 1.185698144e-01 -8.316083565e-01 6.00 -8.378705522e-07 1.165257160e-01 -8.328425638e-01