# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Pascuet-M-I-Fernandez-J-R--Al-U # implementation = 2015--Pascuet-M-I--Al-U--LAMMPS--ipr2 # composition = AlU3 # 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 3.237169516e+03 nan nan 0.92 2.941872038e+03 nan nan 0.94 2.675438635e+03 nan nan 0.96 2.435045740e+03 nan nan 0.98 2.218098938e+03 3.130343854e+03 nan 1.00 2.022232264e+03 2.863817506e+03 nan 1.02 1.845300464e+03 2.621494341e+03 3.125746273e+03 1.04 1.685366947e+03 2.401190238e+03 2.867614353e+03 1.06 1.540689368e+03 2.200881884e+03 2.632154497e+03 1.08 1.409704089e+03 2.018707268e+03 2.417374469e+03 1.10 1.291010403e+03 1.852961706e+03 2.221428774e+03 1.12 1.183355171e+03 1.702090950e+03 2.042617501e+03 1.14 1.085618252e+03 1.564682534e+03 1.879381881e+03 1.16 9.967988886e+02 1.439456082e+03 1.730297677e+03 1.18 9.160031733e+02 1.325253252e+03 1.594067261e+03 1.20 8.424326162e+02 1.221027607e+03 1.469510999e+03 1.22 7.753737391e+02 1.125444464e+03 1.355558363e+03 1.24 7.141889007e+02 1.036557972e+03 1.251239111e+03 1.26 6.575271286e+02 9.541331012e+02 1.155674695e+03 1.28 6.028433543e+02 8.779777550e+02 1.068070100e+03 1.30 5.506753544e+02 8.078201562e+02 9.877062061e+02 1.32 5.015341132e+02 7.433372428e+02 9.139326253e+02 1.34 4.557081665e+02 6.841762914e+02 8.461610977e+02 1.36 4.133200415e+02 6.299711606e+02 7.838594618e+02 1.38 3.743707878e+02 5.803542782e+02 7.265461437e+02 1.40 3.387749321e+02 5.348783562e+02 6.736547403e+02 1.42 3.063876729e+02 4.919261932e+02 6.228851094e+02 1.44 2.770256181e+02 4.512497657e+02 5.740018935e+02 1.46 2.504826651e+02 4.130613435e+02 5.274637737e+02 1.48 2.265419272e+02 3.774629701e+02 4.835623712e+02 1.50 2.049845054e+02 3.444738350e+02 4.424595925e+02 1.52 1.855958065e+02 3.140521072e+02 4.042180517e+02 1.54 1.681699236e+02 2.861122741e+02 3.688256550e+02 1.56 1.525125170e+02 2.605387831e+02 3.362153241e+02 1.58 1.384425576e+02 2.371966817e+02 3.062807368e+02 1.60 1.257932048e+02 2.159398338e+02 2.788888050e+02 1.62 1.144119465e+02 1.966171694e+02 2.538894777e+02 1.64 1.041604088e+02 1.790773658e+02 2.311233306e+02 1.66 9.491395996e+01 1.631722754e+02 2.104273495e+02 1.68 8.656096105e+01 1.487593571e+02 1.916393070e+02 1.70 7.900187872e+01 1.357033279e+02 1.746009929e+02 1.72 7.214834205e+01 1.238771955e+02 1.591605674e+02 1.74 6.592215143e+01 1.131628408e+02 1.451740865e+02 1.76 6.025429420e+01 1.034512444e+02 1.325064376e+02 1.78 5.508400696e+01 9.464243948e+01 1.210318775e+02 1.80 5.035788817e+01 8.664527371e+01 1.106342327e+02 1.82 4.602907004e+01 7.937703390e+01 1.012068375e+02 1.84 4.205645618e+01 7.276298163e+01 9.265228526e+01 1.86 3.840411293e+01 6.673583391e+01 8.488203076e+01 1.88 3.504073295e+01 6.123521406e+01 7.781589718e+01 1.90 3.193880425e+01 5.620709354e+01 7.138158016e+01 1.92 2.907405384e+01 5.160324078e+01 6.551408873e+01 1.94 2.642503658e+01 4.738068735e+01 6.015516951e+01 1.96 2.397277419e+01 4.350122062e+01 5.525273157e+01 1.98 2.170042002e+01 3.993091372e+01 5.076021711e+01 2.00 1.959299092e+01 3.663966850e+01 4.663610792e+01 2.02 1.763714259e+01 3.360077525e+01 4.284349432e+01 2.04 1.582095869e+01 3.079053479e+01 3.934960480e+01 2.06 1.413376745e+01 2.818792439e+01 3.612536925e+01 2.08 1.256598314e+01 2.577429482e+01 3.314501736e+01 2.10 1.110896911e+01 2.353309665e+01 3.038571135e+01 2.12 9.754919760e+00 2.144963475e+01 2.782721325e+01 2.14 8.496699162e+00 1.951084855e+01 2.545159395e+01 2.16 7.327564135e+00 1.770511610e+01 2.324299412e+01 2.18 6.241326379e+00 1.602207802e+01 2.118734327e+01 2.20 5.232364919e+00 1.445246117e+01 1.927213130e+01 2.22 4.295562131e+00 1.298792749e+01 1.748621840e+01 2.24 3.426248039e+00 1.162096168e+01 1.581966692e+01 2.26 2.620136549e+00 1.034477324e+01 1.426359757e+01 2.28 1.873258435e+00 9.153200344e+00 1.281014540e+01 2.30 1.181914217e+00 8.040634844e+00 1.145231575e+01 2.32 5.426265986e-01 7.001949675e+00 1.018376514e+01 2.34 -4.787841752e-02 6.032434023e+00 8.998702947e+00 2.36 -5.926832082e-01 5.127749065e+00 7.891828269e+00 2.38 -1.094689259e+00 4.283889915e+00 6.858275880e+00 2.40 -1.556627293e+00 3.497152292e+00 5.893569222e+00 2.42 -1.981066839e+00 2.764103309e+00 4.993579434e+00 2.44 -2.370425270e+00 2.081555855e+00 4.154489681e+00 2.46 -2.726962301e+00 1.446546099e+00 3.372764055e+00 2.48 -3.052556593e+00 8.563136682e-01 2.645120423e+00 2.50 -3.348793063e+00 3.082969052e-01 1.968506651e+00 2.52 -3.617201610e+00 -1.998531510e-01 1.340072697e+00 2.54 -3.859264091e+00 -6.703523619e-01 7.571220530e-01 2.56 -4.076413631e+00 -1.105313890e+00 2.170876794e-01 2.58 -4.270015325e+00 -1.506776464e+00 -2.824738531e-01 2.60 -4.441299110e+00 -1.876869980e+00 -7.438875183e-01 2.62 -4.591451002e+00 -2.217088720e+00 -1.169418802e+00 2.64 -4.721662965e+00 -2.529065212e+00 -1.561360261e+00 2.66 -4.833095578e+00 -2.814606810e+00 -1.921894485e+00 2.68 -4.926870309e+00 -3.075267532e+00 -2.253073662e+00 2.70 -5.004069152e+00 -3.312526209e+00 -2.556827015e+00 2.72 -5.065734610e+00 -3.527789282e+00 -2.834967783e+00 2.74 -5.114710131e+00 -3.722393573e+00 -3.089199809e+00 2.76 -5.166731878e+00 -3.897608991e+00 -3.321123762e+00 2.78 -5.203545439e+00 -4.054641200e+00 -3.532243004e+00 2.80 -5.211924994e+00 -4.194634221e+00 -3.723969137e+00 2.82 -5.209390581e+00 -4.318672980e+00 -3.897627229e+00 2.84 -5.196756463e+00 -4.427785802e+00 -4.054480303e+00 2.86 -5.174801139e+00 -4.522946837e+00 -4.196805557e+00 2.88 -5.144268274e+00 -4.605072401e+00 -4.328369975e+00 2.90 -5.105867689e+00 -4.674988876e+00 -4.442357842e+00 2.92 -5.060276399e+00 -4.733465382e+00 -4.542492272e+00 2.94 -5.008139671e+00 -4.781235115e+00 -4.630715566e+00 2.96 -4.950072110e+00 -4.818996620e+00 -4.707812772e+00 2.98 -4.886658739e+00 -4.847414977e+00 -4.774526263e+00 3.00 -4.818456108e+00 -4.867123064e+00 -4.831557776e+00 3.02 -4.745980526e+00 -4.878688279e+00 -4.879519038e+00 3.04 -4.669678722e+00 -4.882536759e+00 -4.918812107e+00 3.06 -4.589969662e+00 -4.879077522e+00 -4.949794256e+00 3.08 -4.507256216e+00 -4.868662883e+00 -4.972822419e+00 3.10 -4.421925316e+00 -4.851673727e+00 -4.988251806e+00 3.12 -4.334348125e+00 -4.828480147e+00 -4.996434742e+00 3.14 -4.244880174e+00 -4.799444615e+00 -4.997719630e+00 3.16 -4.153861474e+00 -4.764921991e+00 -4.992450051e+00 3.18 -4.061616570e+00 -4.725259193e+00 -4.980963983e+00 3.20 -3.968454530e+00 -4.680794962e+00 -4.963593117e+00 3.22 -3.874668867e+00 -4.631859697e+00 -4.940662272e+00 3.24 -3.780537365e+00 -4.578775354e+00 -4.912488905e+00 3.26 -3.686321812e+00 -4.521855398e+00 -4.879382689e+00 3.28 -3.592267626e+00 -4.461404799e+00 -4.841645176e+00 3.30 -3.498603375e+00 -4.397720073e+00 -4.799569514e+00 3.32 -3.405540191e+00 -4.331089337e+00 -4.753440233e+00 3.34 -3.313271098e+00 -4.261792400e+00 -4.703533082e+00 3.36 -3.221970272e+00 -4.190100851e+00 -4.650114907e+00 3.38 -3.131792280e+00 -4.116278159e+00 -4.593443587e+00 3.40 -3.042871369e+00 -4.040579770e+00 -4.533767995e+00 3.42 -2.955320879e+00 -3.963253188e+00 -4.471328002e+00 3.44 -2.869232907e+00 -3.884538033e+00 -4.406354509e+00 3.46 -2.784678335e+00 -3.804666080e+00 -4.339069508e+00 3.48 -2.701707365e+00 -3.723861257e+00 -4.269667575e+00 3.50 -2.620350661e+00 -3.642339596e+00 -4.198027880e+00 3.52 -2.540621165e+00 -3.560309134e+00 -4.124185026e+00 3.54 -2.462516541e+00 -3.477969758e+00 -4.049990982e+00 3.56 -2.386022068e+00 -3.395512964e+00 -3.975253023e+00 3.58 -2.311113668e+00 -3.313121549e+00 -3.899320425e+00 3.60 -2.237760610e+00 -3.230969208e+00 -3.822355726e+00 3.62 -2.165927436e+00 -3.149220023e+00 -3.744513820e+00 3.64 -2.095574757e+00 -3.068027854e+00 -3.665942142e+00 3.66 -2.026658897e+00 -2.987535612e+00 -3.586780857e+00 3.68 -1.959130814e+00 -2.907874412e+00 -3.507163054e+00 3.70 -1.892935110e+00 -2.829162626e+00 -3.427214941e+00 3.72 -1.828010175e+00 -2.751504848e+00 -3.347056047e+00 3.74 -1.764290256e+00 -2.674990809e+00 -3.266799424e+00 3.76 -1.701709691e+00 -2.599694304e+00 -3.186551850e+00 3.78 -1.640208691e+00 -2.525672225e+00 -3.106414028e+00 3.80 -1.579739432e+00 -2.452963818e+00 -3.026480795e+00 3.82 -1.520270934e+00 -2.381590325e+00 -2.946841315e+00 3.84 -1.461791547e+00 -2.311555172e+00 -2.867579286e+00 3.86 -1.404308510e+00 -2.242844891e+00 -2.788773131e+00 3.88 -1.347844879e+00 -2.175430902e+00 -2.710496197e+00 3.90 -1.292434713e+00 -2.109272200e+00 -2.632816946e+00 3.92 -1.238117626e+00 -2.044318852e+00 -2.555799142e+00 3.94 -1.184933772e+00 -1.980516031e+00 -2.479502038e+00 3.96 -1.132919935e+00 -1.917808127e+00 -2.403980557e+00 3.98 -1.082107034e+00 -1.856142388e+00 -2.329285473e+00 4.00 -1.032518976e+00 -1.795471561e+00 -2.255463578e+00 4.02 -9.835340732e-01 -1.735755241e+00 -2.182557859e+00 4.04 -9.275062375e-01 -1.676959978e+00 -2.110607659e+00 4.06 -8.520924129e-01 -1.619058611e+00 -2.039648840e+00 4.08 -7.749453595e-01 -1.562029487e+00 -1.969713940e+00 4.10 -7.433065574e-01 -1.505856215e+00 -1.900832324e+00 4.12 -7.136370193e-01 -1.450528212e+00 -1.833030334e+00 4.14 -6.848562103e-01 -1.396041871e+00 -1.766331433e+00 4.16 -6.569506751e-01 -1.342401758e+00 -1.700756342e+00 4.18 -6.299064225e-01 -1.289621182e+00 -1.636323176e+00 4.20 -6.037089903e-01 -1.237721667e+00 -1.573047575e+00 4.22 -5.783435055e-01 -1.186731244e+00 -1.510942832e+00 4.24 -5.537947406e-01 -1.136681870e+00 -1.450020010e+00 4.26 -5.300471666e-01 -1.088226189e+00 -1.390288065e+00 4.28 -5.070850026e-01 -1.054380711e+00 -1.331753956e+00 4.30 -4.848922617e-01 -1.069855877e+00 -1.274422758e+00 4.32 -4.634527941e-01 -1.131307556e+00 -1.218297764e+00 4.34 -4.427503277e-01 -1.116546334e+00 -1.163380591e+00 4.36 -4.227685046e-01 -1.076872821e+00 -1.109671271e+00 4.38 -4.034909166e-01 -1.038052225e+00 -1.057168354e+00 4.40 -3.857843758e-01 -1.000084633e+00 -1.005868991e+00 4.42 -3.852566907e-01 -9.629684459e-01 -9.557690239e-01 4.44 -4.293428394e-01 -9.267007256e-01 -9.068630701e-01 4.46 -4.326894499e-01 -8.912774354e-01 -8.591445994e-01 4.48 -2.589947598e-01 -8.566936110e-01 -8.126060129e-01 4.50 -2.492122472e-01 -8.229434797e-01 -7.672387152e-01 4.52 -2.396699578e-01 -7.900205478e-01 -7.230331854e-01 4.54 -2.303636923e-01 -7.579176692e-01 -6.799790439e-01 4.56 -2.212892961e-01 -7.266271019e-01 -6.380651168e-01 4.58 -2.124426596e-01 -6.961405583e-01 -5.972794971e-01 4.60 -2.038197172e-01 -6.664492506e-01 -5.576096038e-01 4.62 -1.954164478e-01 -6.375439335e-01 -5.190422372e-01 4.64 -1.872288738e-01 -6.094149444e-01 -4.815636327e-01 4.66 -1.792530615e-01 -5.820522412e-01 -4.451595114e-01 4.68 -1.714851204e-01 -5.554454385e-01 -4.098151285e-01 4.70 -1.639212034e-01 -5.295838420e-01 -3.755153196e-01 4.72 -1.565575065e-01 -5.044564803e-01 -3.422445438e-01 4.74 -1.493902683e-01 -4.800521365e-01 -3.099869262e-01 4.76 -1.424157704e-01 -4.563593768e-01 -2.787262963e-01 4.78 -1.356303371e-01 -4.333665782e-01 -2.484462265e-01 4.80 -1.290303352e-01 -4.110619547e-01 -2.191300667e-01 4.82 -1.226121740e-01 -3.894335820e-01 -1.907609784e-01 4.84 -1.163723050e-01 -3.684694205e-01 -1.633219663e-01 4.86 -1.103072221e-01 -3.481573374e-01 -1.367959082e-01 4.88 -1.044134617e-01 -3.284851278e-01 -1.111655836e-01 4.90 -9.868760202e-02 -3.094405335e-01 -8.641370029e-02 4.92 -9.287419195e-02 -2.911760129e-01 -6.325358807e-02 4.94 -8.396817481e-02 -2.759719046e-01 -5.154360045e-02 4.96 -6.525946369e-02 -2.635295146e-01 -7.192024403e-02 4.98 -3.161972599e-02 -2.029002518e-01 -9.928944731e-02 5.00 -2.550461503e-23 -3.295739305e-22 -3.397566540e-22 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 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