# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Oliveira-D-S-Cotta-M-A--Ga-As-Au # implementation = 2021--Oliveira-D-S--Ga-As-Au--LAMMPS--ipr1 # composition = AsGa3 # 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 2025-07-01 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 3.657511514e+02 nan nan 0.96 3.379473192e+02 nan nan 0.98 3.124042866e+02 nan nan 1.00 2.889000727e+02 nan nan 1.02 2.673232832e+02 nan nan 1.04 2.475887644e+02 3.439440607e+02 nan 1.06 2.294118441e+02 3.199952696e+02 3.874694086e+02 1.08 2.127064735e+02 2.979813794e+02 3.632927479e+02 1.10 1.973487620e+02 2.776834557e+02 3.399647029e+02 1.12 1.832643348e+02 2.588900249e+02 3.179538372e+02 1.14 1.701543140e+02 2.414087653e+02 2.963507728e+02 1.16 1.579384482e+02 2.250731022e+02 2.762757168e+02 1.18 1.465401370e+02 2.097371008e+02 2.566876448e+02 1.20 1.357864928e+02 1.953159680e+02 2.385337253e+02 1.22 1.256860799e+02 1.817497552e+02 2.215109147e+02 1.24 1.162391748e+02 1.689964657e+02 2.053303497e+02 1.26 1.072685992e+02 1.570168611e+02 1.894239350e+02 1.28 9.881936069e+01 1.457711752e+02 1.754044589e+02 1.30 9.094796971e+01 1.352220294e+02 1.623480366e+02 1.32 8.317250107e+01 1.253171316e+02 1.501227902e+02 1.34 7.617234832e+01 1.159972961e+02 1.387993323e+02 1.36 6.971479770e+01 1.072054118e+02 1.282504056e+02 1.38 6.360037842e+01 9.889945207e+01 1.183492033e+02 1.40 5.780491580e+01 9.105048689e+01 1.092026077e+02 1.42 5.234478558e+01 8.364632407e+01 1.006791013e+02 1.44 4.711955800e+01 7.666591692e+01 9.273175799e+01 1.46 4.221134346e+01 7.009198826e+01 8.537040612e+01 1.48 3.762645486e+01 6.391615109e+01 7.843016921e+01 1.50 3.331745006e+01 5.812225681e+01 7.193130812e+01 1.52 2.926994729e+01 5.269225894e+01 6.583499897e+01 1.54 2.552587873e+01 4.761139443e+01 6.010861103e+01 1.56 2.201466632e+01 4.286342749e+01 5.479640295e+01 1.58 1.876947010e+01 3.843188226e+01 4.974270321e+01 1.60 1.578735446e+01 3.430495962e+01 4.500529750e+01 1.62 1.306472657e+01 3.047153949e+01 4.057042089e+01 1.64 1.064505156e+01 2.691873463e+01 3.642253487e+01 1.66 8.423644294e+00 2.363523821e+01 3.254529030e+01 1.68 6.507158672e+00 2.061044939e+01 2.891783289e+01 1.70 4.750884492e+00 1.782998006e+01 2.555908007e+01 1.72 3.213019269e+00 1.527894203e+01 2.244202033e+01 1.74 1.879414361e+00 1.294227222e+01 1.955368774e+01 1.76 7.355537556e-01 1.080904569e+01 1.688697079e+01 1.78 -2.617121968e-01 8.871417527e+00 1.443263965e+01 1.80 -1.070618615e+00 7.119734225e+00 1.217969305e+01 1.82 -1.738718364e+00 5.542165926e+00 1.010995694e+01 1.84 -2.289298509e+00 4.126718837e+00 8.227365120e+00 1.86 -2.738139075e+00 2.863311260e+00 6.515961185e+00 1.88 -3.099943103e+00 1.741316566e+00 4.965320862e+00 1.90 -3.388855436e+00 7.481490756e-01 3.564460738e+00 1.92 -3.618153661e+00 -1.290083716e-01 2.305958516e+00 1.94 -3.800062900e+00 -9.023494436e-01 1.182230105e+00 1.96 -3.939140204e+00 -1.580037440e+00 1.842555006e-01 1.98 -4.059762220e+00 -2.168822989e+00 -6.960676287e-01 2.00 -4.151023357e+00 -2.676064261e+00 -1.456194982e+00 2.02 -4.223318632e+00 -3.108872388e+00 -2.114052805e+00 2.04 -4.281274813e+00 -3.472154827e+00 -2.681214412e+00 2.06 -4.323455402e+00 -3.773096392e+00 -3.155799496e+00 2.08 -4.350899129e+00 -4.018206342e+00 -3.545012739e+00 2.10 -4.364712073e+00 -4.213650781e+00 -3.856090009e+00 2.12 -4.366235946e+00 -4.365583058e+00 -4.096383961e+00 2.14 -4.355943815e+00 -4.478270959e+00 -4.273772589e+00 2.16 -4.334104412e+00 -4.555142084e+00 -4.397111515e+00 2.18 -4.302241411e+00 -4.601807378e+00 -4.476167984e+00 2.20 -4.269670045e+00 -4.624503602e+00 -4.521025636e+00 2.22 -4.220330644e+00 -4.629638673e+00 -4.542169543e+00 2.24 -4.160949787e+00 -4.622892885e+00 -4.549008607e+00 2.26 -4.100431304e+00 -4.606860123e+00 -4.545486772e+00 2.28 -4.035746778e+00 -4.583225638e+00 -4.524402113e+00 2.30 -3.967992907e+00 -4.553613512e+00 -4.501306274e+00 2.32 -3.898171470e+00 -4.519324419e+00 -4.469943441e+00 2.34 -3.827108172e+00 -4.480721614e+00 -4.431729397e+00 2.36 -3.755491796e+00 -4.437287251e+00 -4.387676162e+00 2.38 -3.683862217e+00 -4.389662961e+00 -4.338676838e+00 2.40 -3.612343626e+00 -4.337880324e+00 -4.285572928e+00 2.42 -3.541061317e+00 -4.281121777e+00 -4.229155962e+00 2.44 -3.470150750e+00 -4.219758509e+00 -4.170117622e+00 2.46 -3.399807034e+00 -4.154375601e+00 -4.108908852e+00 2.48 -3.330364262e+00 -4.085582345e+00 -4.045231667e+00 2.50 -3.262149540e+00 -4.014064730e+00 -3.979309176e+00 2.52 -3.195522308e+00 -3.940655464e+00 -3.911640409e+00 2.54 -3.130897064e+00 -3.866203799e+00 -3.843101469e+00 2.56 -3.067964034e+00 -3.791558988e+00 -3.774576307e+00 2.58 -3.008271540e+00 -3.717570285e+00 -3.706917631e+00 2.60 -2.951187806e+00 -3.645058453e+00 -3.640891229e+00 2.62 -2.895161600e+00 -3.574342193e+00 -3.577014156e+00 2.64 -2.867867871e+00 -3.505774833e+00 -3.515740001e+00 2.66 -2.875654498e+00 -3.439856959e+00 -3.457448119e+00 2.68 -2.878519680e+00 -3.376749314e+00 -3.402253907e+00 2.70 -2.881241239e+00 -3.316500745e+00 -3.307996388e+00 2.72 -2.880322289e+00 -3.259039591e+00 -3.257099617e+00 2.74 -2.876195829e+00 -3.204088177e+00 -3.207390683e+00 2.76 -2.868828781e+00 -3.151348224e+00 -3.158674078e+00 2.78 -2.858717586e+00 -3.100521455e+00 -3.110761316e+00 2.80 -2.846244669e+00 -3.051313132e+00 -3.063470091e+00 2.82 -2.831583756e+00 -3.003500158e+00 -3.016807497e+00 2.84 -2.814872260e+00 -2.960908405e+00 -2.970960065e+00 2.86 -2.796337347e+00 -2.921796348e+00 -2.926127845e+00 2.88 -2.776467931e+00 -2.892884711e+00 -2.882519384e+00 2.90 -2.756000442e+00 -2.894718064e+00 -2.840353444e+00 2.92 -2.735507990e+00 -2.892244644e+00 -2.820941691e+00 2.94 -2.715388147e+00 -2.887549258e+00 -2.816117168e+00 2.96 -2.695828250e+00 -2.881860510e+00 -2.828829668e+00 2.98 -2.676472169e+00 -2.874855866e+00 -2.839143727e+00 3.00 -2.656853275e+00 -2.866085771e+00 -2.846746835e+00 3.02 -2.636813777e+00 -2.855224173e+00 -2.851937359e+00 3.04 -2.615758099e+00 -2.842307805e+00 -2.853497147e+00 3.06 -2.593615037e+00 -2.827809400e+00 -2.852165238e+00 3.08 -2.570197042e+00 -2.812174887e+00 -2.848527972e+00 3.10 -2.545308972e+00 -2.795709006e+00 -2.843035096e+00 3.12 -2.518953562e+00 -2.778695334e+00 -2.835962720e+00 3.14 -2.491297178e+00 -2.761455585e+00 -2.827438050e+00 3.16 -2.462607830e+00 -2.743607240e+00 -2.817553114e+00 3.18 -2.433161028e+00 -2.725524966e+00 -2.806365520e+00 3.20 -2.403234677e+00 -2.707669201e+00 -2.793908889e+00 3.22 -2.372837757e+00 -2.690340889e+00 -2.780220791e+00 3.24 -2.341839403e+00 -2.673724577e+00 -2.765388850e+00 3.26 -2.310413344e+00 -2.657725141e+00 -2.749628928e+00 3.28 -2.278910760e+00 -2.641804740e+00 -2.733177761e+00 3.30 -2.247627582e+00 -2.625475870e+00 -2.716249782e+00 3.32 -2.216679994e+00 -2.608340560e+00 -2.699041146e+00 3.34 -2.186233381e+00 -2.590071497e+00 -2.681731800e+00 3.36 -2.156281619e+00 -2.570379051e+00 -2.664364997e+00 3.38 -2.127018713e+00 -2.549014909e+00 -2.646779878e+00 3.40 -2.098600330e+00 -2.525994964e+00 -2.628790815e+00 3.42 -2.071178238e+00 -2.501399234e+00 -2.610187142e+00 3.44 -2.044889367e+00 -2.475308134e+00 -2.590760880e+00 3.46 -2.019840198e+00 -2.447955720e+00 -2.570306925e+00 3.48 -1.996030023e+00 -2.419580533e+00 -2.552909249e+00 3.50 -1.973371482e+00 -2.390426829e+00 -2.528474210e+00 3.52 -1.951899512e+00 -2.360818539e+00 -2.502079860e+00 3.54 -1.931612552e+00 -2.331090340e+00 -2.474122028e+00 3.56 -1.912194130e+00 -2.301563126e+00 -2.444998598e+00 3.58 -1.893205940e+00 -2.272539511e+00 -2.415103136e+00 3.60 -1.874358612e+00 -2.244246558e+00 -2.384818936e+00 3.62 -1.855475556e+00 -2.216808283e+00 -2.354513616e+00 3.64 -1.836457104e+00 -2.190341085e+00 -2.324534319e+00 3.66 -1.817251952e+00 -2.164956331e+00 -2.295198452e+00 3.68 -1.797834712e+00 -2.140710605e+00 -2.266696115e+00 3.70 -1.778175017e+00 -2.117119179e+00 -2.238997889e+00 3.72 -1.757889868e+00 -2.094032825e+00 -2.212039614e+00 3.74 -1.736313488e+00 -2.071478103e+00 -2.185785077e+00 3.76 -1.712916170e+00 -2.049479253e+00 -2.160218879e+00 3.78 -1.687290706e+00 -2.028061872e+00 -2.135340267e+00 3.80 -1.659120693e+00 -2.007254312e+00 -2.111157997e+00 3.82 -1.628153096e+00 -1.987084615e+00 -2.087686110e+00 3.84 -1.594174299e+00 -1.967388315e+00 -2.064940471e+00 3.86 -1.556988941e+00 -1.947709929e+00 -2.042932720e+00 3.88 -1.516414974e+00 -1.927714604e+00 -2.021666458e+00 3.90 -1.472454815e+00 -1.907207715e+00 -2.001141773e+00 3.92 -1.425285817e+00 -1.886099653e+00 -1.981346498e+00 3.94 -1.375106269e+00 -1.864359808e+00 -1.962234169e+00 3.96 -1.322134797e+00 -1.842006051e+00 -1.943716489e+00 3.98 -1.266608519e+00 -1.819089783e+00 -1.925540893e+00 4.00 -1.208778480e+00 -1.795680253e+00 -1.907470877e+00 4.02 -1.148905748e+00 -1.771807928e+00 -1.889358352e+00 4.04 -1.087257907e+00 -1.747080596e+00 -1.871124755e+00 4.06 -1.024105716e+00 -1.720936593e+00 -1.852744713e+00 4.08 -9.597197463e-01 -1.692855910e+00 -1.834232160e+00 4.10 -8.943667878e-01 -1.662344547e+00 -1.815628643e+00 4.12 -8.283058759e-01 -1.628964985e+00 -1.796993574e+00 4.14 -7.617837834e-01 -1.592433641e+00 -1.778380908e+00 4.16 -6.950298628e-01 -1.552596361e+00 -1.759545878e+00 4.18 -6.282501049e-01 -1.509386435e+00 -1.740050073e+00 4.20 -5.616203317e-01 -1.462823145e+00 -1.719588040e+00 4.22 -4.952715376e-01 -1.413009984e+00 -1.697984413e+00 4.24 -4.289909655e-01 -1.360132253e+00 -1.675178020e+00 4.26 -3.622551094e-01 -1.304454013e+00 -1.651161526e+00 4.28 -2.950241352e-01 -1.246314328e+00 -1.625902577e+00 4.30 -2.273995498e-01 -1.186122787e+00 -1.599411055e+00 4.32 -1.610386297e-01 -1.124354285e+00 -1.571711587e+00 4.34 -1.392076131e-01 -1.061548227e+00 -1.542839641e+00 4.36 -2.460596025e-01 -9.983138592e-01 -1.512845655e+00 4.38 -5.561230381e-01 -9.353066161e-01 -1.481776744e+00 4.40 -1.127068366e+00 -8.732151334e-01 -1.449668153e+00 4.42 -1.995738548e+00 -8.127519672e-01 -1.416539122e+00 4.44 -3.175233316e+00 -7.546438922e-01 -1.382389554e+00 4.46 -4.653222491e+00 -6.996218299e-01 -1.347197328e+00 4.48 -6.391626375e+00 -6.483822802e-01 -1.310916095e+00 4.50 -8.327757323e+00 -6.011851749e-01 -1.273473418e+00 4.52 -1.037696596e+01 -5.579002521e-01 -1.234769108e+00 4.54 -1.243677826e+01 -5.182941899e-01 -1.194673665e+00 4.56 -1.439244712e+01 -4.820488759e-01 -1.153026686e+00 4.58 -1.612393250e+01 -4.487721916e-01 -1.109635154e+00 4.60 -1.751392141e+01 -4.180080420e-01 -1.064271517e+00 4.62 -1.845640100e+01 -3.892452999e-01 -1.016671429e+00 4.64 -1.889006157e+01 -3.619253987e-01 -9.665311177e-01 4.66 -1.882547209e+01 -3.354483590e-01 -9.135042500e-01 4.68 -1.830484810e+01 -3.091770749e-01 -8.571982128e-01 4.70 -1.739100565e+01 -2.824548940e-01 -7.971697238e-01 4.72 -1.616041664e+01 -2.555362688e-01 -7.329196784e-01 4.74 -1.469655958e+01 -2.300493842e-01 -6.638871375e-01 4.76 -1.308393562e+01 -2.081988243e-01 -5.896025616e-01 4.78 -1.140300616e+01 -1.931877455e-01 -5.101254892e-01 4.80 -9.726091382e+00 -1.890030832e-01 -4.256879238e-01 4.82 -8.114425675e+00 -2.004922478e-01 -3.365903723e-01 4.84 -6.616349439e+00 -2.335461262e-01 -2.549314350e-01 4.86 -5.266581383e+00 -2.950072321e-01 -2.354282140e-01 4.88 -4.086432936e+00 -3.948740182e-01 -3.375032152e-01 4.90 -3.083902826e+00 -5.459411685e-01 -6.117968749e-01 4.92 -2.259336395e+00 -7.599048499e-01 -1.097535290e+00 4.94 -1.601400237e+00 -1.046078078e+00 -1.821192164e+00 4.96 -1.093184413e+00 -1.410285212e+00 -2.816550138e+00 4.98 -7.138351137e-01 -1.854073227e+00 -4.120915453e+00 5.00 -4.407151892e-01 -2.376127314e+00 -5.745807133e+00 5.02 -2.500644220e-01 -2.970705302e+00 -7.673764795e+00 5.04 -1.205895403e-01 -3.625399003e+00 -9.858103520e+00 5.06 -3.578755119e-02 -4.320852991e+00 -1.222436513e+01 5.08 1.692163441e-02 -5.031023345e+00 -1.467351552e+01 5.10 4.702390816e-02 -5.724002997e+00 -1.708686949e+01 5.12 6.160270639e-02 -6.363438802e+00 -1.933264811e+01 5.14 6.590671708e-02 -6.910532108e+00 -2.127398903e+01 5.16 6.380548057e-02 -7.326576490e+00 -2.277813943e+01 5.18 5.813072826e-02 -7.580514355e+00 -2.374171181e+01 5.20 5.088837531e-02 -7.663669991e+00 -2.413955284e+01 5.22 4.346412822e-02 -7.579817429e+00 -2.398913235e+01 5.24 3.678672988e-02 -7.343053020e+00 -2.333479200e+01 5.26 3.144290122e-02 -6.974002939e+00 -2.224152773e+01 5.28 2.775775246e-02 -6.497355362e+00 -2.078853103e+01 5.30 2.584868632e-02 -5.940003687e+00 -1.906291050e+01 5.32 2.566002835e-02 -5.329339346e+00 -1.715391900e+01 5.34 2.698488617e-02 -4.691764620e+00 -1.514792354e+01 5.36 2.948007483e-02 -4.051472333e+00 -1.312427613e+01 5.38 3.232707873e-02 -3.429518372e+00 -1.115217262e+01 5.40 3.465508184e-02 -2.843194521e+00 -9.288524716e+00 5.42 3.624087278e-02 -2.305693201e+00 -7.576816474e+00 5.44 3.703625264e-02 -1.826042370e+00 -6.046871501e+00 5.46 3.703633915e-02 -1.409277969e+00 -4.715420586e+00 5.48 3.627594361e-02 -1.056813019e+00 -3.587331369e+00 5.50 3.482442904e-02 -7.669567099e-01 -2.657342266e+00 5.52 3.277950480e-02 -5.355335870e-01 -1.912131870e+00 5.54 3.026042231e-02 -3.565522316e-01 -1.332552739e+00 5.56 2.740102477e-02 -2.228746816e-01 -8.958645998e-01 5.58 2.434306960e-02 -1.268421629e-01 -5.778166109e-01 5.60 2.121896202e-02 -6.067187729e-02 -3.538346649e-01 5.62 1.811481836e-02 -1.695187136e-02 -2.002993420e-01 5.64 1.509177621e-02 1.029005881e-02 -9.831749199e-02 5.66 1.219580381e-02 2.568569656e-02 -3.342466230e-02 5.68 9.460354673e-03 3.278903895e-02 5.325781226e-03 5.70 6.908643277e-03 3.429358180e-02 2.611220952e-02 5.72 4.555584881e-03 3.221098880e-02 3.495637132e-02 5.74 2.409435098e-03 2.801709038e-02 3.621801765e-02 5.76 4.731652371e-04 2.277038246e-02 3.299105797e-02 5.78 -1.254394203e-03 1.720744236e-02 2.741758435e-02 5.80 -2.777612571e-03 1.182051207e-02 2.093404458e-02 5.82 -4.103293280e-03 6.917465194e-03 1.446193667e-02 5.84 -5.240059162e-03 2.669655190e-03 8.553636638e-03 5.86 -6.197865218e-03 -8.502110179e-04 3.502367161e-03 5.88 -6.987619798e-03 -3.638601356e-03 -5.761472079e-04 5.90 -7.620895697e-03 -5.739127500e-03 -3.684104958e-03 5.92 -8.109714461e-03 -7.226454191e-03 -5.899050924e-03 5.94 -8.466390844e-03 -8.194203126e-03 -7.344238012e-03 5.96 -8.703423609e-03 -8.746721339e-03 -8.168716016e-03 5.98 -8.833422864e-03 -8.993799717e-03 -8.534658164e-03 6.00 -9.007642754e-03 -8.976369400e-03 -8.910095893e-03