# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Apostol-F-Mishin-Y--Al-Cu # implementation = 2011--Apostol-F--Al-Cu--LAMMPS--ipr1 # composition = AlCu3 # 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 3.098910879e+02 nan nan 0.98 2.860280330e+02 nan nan 1.00 2.623423753e+02 nan nan 1.02 2.396209923e+02 nan nan 1.04 2.182542710e+02 nan nan 1.06 1.984528387e+02 nan nan 1.08 1.801973464e+02 2.717931402e+02 3.031079066e+02 1.10 1.634127451e+02 2.509462373e+02 2.825200657e+02 1.12 1.480186362e+02 2.310593384e+02 2.622895307e+02 1.14 1.338891065e+02 2.122921968e+02 2.426709524e+02 1.16 1.209393621e+02 1.946002350e+02 2.237547418e+02 1.18 1.091494746e+02 1.780026337e+02 2.057179196e+02 1.20 9.847941318e+01 1.624941441e+02 1.886855995e+02 1.22 8.888690430e+01 1.480179536e+02 1.727611307e+02 1.24 8.027825330e+01 1.346028447e+02 1.579917347e+02 1.26 7.251827527e+01 1.222994275e+02 1.443475636e+02 1.28 6.550932805e+01 1.110704058e+02 1.318259998e+02 1.30 5.913420525e+01 1.007767778e+02 1.203819561e+02 1.32 5.327065340e+01 9.132649839e+01 1.098871256e+02 1.34 4.788554256e+01 8.271646410e+01 1.002442155e+02 1.36 4.297504425e+01 7.493368887e+01 9.140106729e+01 1.38 3.848199008e+01 6.790126453e+01 8.329917412e+01 1.40 3.435938716e+01 6.152542500e+01 7.586211458e+01 1.42 3.060045817e+01 5.575006662e+01 6.903800352e+01 1.44 2.719594923e+01 5.054506836e+01 6.280032044e+01 1.46 2.410438233e+01 4.589589308e+01 5.709963082e+01 1.48 2.128075331e+01 4.177442776e+01 5.184735073e+01 1.50 1.871076642e+01 3.808833675e+01 4.697257196e+01 1.52 1.640078542e+01 3.473004093e+01 4.245558370e+01 1.54 1.435329688e+01 3.162491402e+01 3.831483438e+01 1.56 1.254766528e+01 2.871610418e+01 3.456394519e+01 1.58 1.093927171e+01 2.596131337e+01 3.117216760e+01 1.60 9.486660734e+00 2.336305886e+01 2.809175755e+01 1.62 8.167943739e+00 2.095341264e+01 2.530247744e+01 1.64 6.971777821e+00 1.874850112e+01 2.279920436e+01 1.66 5.892326018e+00 1.673218516e+01 2.055953300e+01 1.68 4.917960916e+00 1.487615294e+01 1.856007014e+01 1.70 4.029931410e+00 1.316214121e+01 1.676848216e+01 1.72 3.212679423e+00 1.157974492e+01 1.513788232e+01 1.74 2.460546427e+00 1.011859585e+01 1.362114987e+01 1.76 1.774799524e+00 8.765401343e+00 1.218937607e+01 1.78 1.155189601e+00 7.507927712e+00 1.083435775e+01 1.80 6.014736445e-01 6.337361334e+00 9.551377540e+00 1.82 1.126512751e-01 5.252303344e+00 8.342692480e+00 1.84 -3.126577129e-01 4.258315504e+00 7.218314722e+00 1.86 -6.791086619e-01 3.361246818e+00 6.191365043e+00 1.88 -9.952404844e-01 2.559112492e+00 5.264764355e+00 1.90 -1.271533993e+00 1.839214045e+00 4.426844161e+00 1.92 -1.516928177e+00 1.188359859e+00 3.662071642e+00 1.94 -1.739811768e+00 6.007115072e-01 2.958962922e+00 1.96 -1.950697907e+00 7.529854593e-02 2.311483963e+00 1.98 -2.160712858e+00 -3.913373754e-01 1.712632507e+00 2.00 -2.375577435e+00 -8.039151352e-01 1.154445952e+00 2.02 -2.593056983e+00 -1.168591633e+00 6.298783132e-01 2.04 -2.804147312e+00 -1.492493415e+00 1.347020768e-01 2.06 -2.997474944e+00 -1.782348467e+00 -3.307175435e-01 2.08 -3.163010997e+00 -2.043830187e+00 -7.604468696e-01 2.10 -3.299901765e+00 -2.280991974e+00 -1.145997817e+00 2.12 -3.413665255e+00 -2.496425148e+00 -1.481592441e+00 2.14 -3.508618679e+00 -2.691544357e+00 -1.772631500e+00 2.16 -3.584628976e+00 -2.865720040e+00 -2.030525926e+00 2.18 -3.639641343e+00 -3.018648315e+00 -2.264085770e+00 2.20 -3.673661826e+00 -3.152054362e+00 -2.476731790e+00 2.22 -3.689162978e+00 -3.267202937e+00 -2.668183286e+00 2.24 -3.689386705e+00 -3.366158190e+00 -2.837905859e+00 2.26 -3.678043468e+00 -3.452379644e+00 -2.986717278e+00 2.28 -3.659067866e+00 -3.528538912e+00 -3.116170085e+00 2.30 -3.636349064e+00 -3.595875213e+00 -3.227333415e+00 2.32 -3.613426602e+00 -3.653599452e+00 -3.321544841e+00 2.34 -3.592994491e+00 -3.700198164e+00 -3.400537843e+00 2.36 -3.575086615e+00 -3.735118423e+00 -3.466310745e+00 2.38 -3.557231452e+00 -3.757604097e+00 -3.521041922e+00 2.40 -3.535378030e+00 -3.766475230e+00 -3.566371666e+00 2.42 -3.504909424e+00 -3.760670724e+00 -3.602956397e+00 2.44 -3.461584229e+00 -3.740063968e+00 -3.631001366e+00 2.46 -3.404273491e+00 -3.706066800e+00 -3.649516304e+00 2.48 -3.334448811e+00 -3.660774064e+00 -3.656900153e+00 2.50 -3.253866765e+00 -3.606261880e+00 -3.651777969e+00 2.52 -3.163190166e+00 -3.544607274e+00 -3.635555629e+00 2.54 -3.063881653e+00 -3.478123008e+00 -3.611946676e+00 2.56 -2.957658710e+00 -3.409173723e+00 -3.584928971e+00 2.58 -2.846781195e+00 -3.340123788e+00 -3.557281697e+00 2.60 -2.733971702e+00 -3.273349410e+00 -3.530337748e+00 2.62 -2.621984530e+00 -3.210577788e+00 -3.504124060e+00 2.64 -2.513524907e+00 -3.151788425e+00 -3.477555437e+00 2.66 -2.411283131e+00 -3.096976860e+00 -3.449725532e+00 2.68 -2.317944360e+00 -3.046003270e+00 -3.419775872e+00 2.70 -2.235770916e+00 -2.998472218e+00 -3.386857961e+00 2.72 -2.164419537e+00 -2.953662568e+00 -3.350090964e+00 2.74 -2.102472924e+00 -2.910533530e+00 -3.308520169e+00 2.76 -2.048475470e+00 -2.867864509e+00 -3.261086616e+00 2.78 -2.000964022e+00 -2.824247359e+00 -3.206613721e+00 2.80 -1.958678713e+00 -2.778476126e+00 -3.143817784e+00 2.82 -1.920697062e+00 -2.730022054e+00 -3.071817509e+00 2.84 -1.886203449e+00 -2.679349395e+00 -2.991639047e+00 2.86 -1.854459513e+00 -2.626468423e+00 -2.904751323e+00 2.88 -1.824892505e+00 -2.570751849e+00 -2.812561716e+00 2.90 -1.797559353e+00 -2.511186266e+00 -2.716478723e+00 2.92 -1.772723670e+00 -2.447184560e+00 -2.618383236e+00 2.94 -1.750602220e+00 -2.379970155e+00 -2.520472551e+00 2.96 -1.731297750e+00 -2.312293597e+00 -2.424963520e+00 2.98 -1.714722067e+00 -2.247263086e+00 -2.334202558e+00 3.00 -1.700514684e+00 -2.187495214e+00 -2.250697382e+00 3.02 -1.687976024e+00 -2.134476209e+00 -2.176628807e+00 3.04 -1.676086887e+00 -2.087702081e+00 -2.112380502e+00 3.06 -1.663710157e+00 -2.046016990e+00 -2.057877494e+00 3.08 -1.649661451e+00 -2.008683092e+00 -2.012934378e+00 3.10 -1.633033748e+00 -1.975219426e+00 -1.977096587e+00 3.12 -1.613655476e+00 -1.945125510e+00 -1.949469317e+00 3.14 -1.591926819e+00 -1.917871644e+00 -1.928590818e+00 3.16 -1.568529096e+00 -1.892900172e+00 -1.912452974e+00 3.18 -1.544098360e+00 -1.869634696e+00 -1.898781546e+00 3.20 -1.518982550e+00 -1.847492132e+00 -1.885218145e+00 3.22 -1.493242521e+00 -1.825952818e+00 -1.869667546e+00 3.24 -1.466747284e+00 -1.804798264e+00 -1.851622594e+00 3.26 -1.439403502e+00 -1.783904304e+00 -1.831761272e+00 3.28 -1.411329767e+00 -1.763165272e+00 -1.811279280e+00 3.30 -1.382671063e+00 -1.742487772e+00 -1.791284698e+00 3.32 -1.353561437e+00 -1.721783685e+00 -1.772419258e+00 3.34 -1.324114886e+00 -1.700965229e+00 -1.754767628e+00 3.36 -1.294424417e+00 -1.679942087e+00 -1.737957476e+00 3.38 -1.264567975e+00 -1.658619705e+00 -1.721371817e+00 3.40 -1.234615568e+00 -1.636900032e+00 -1.704663007e+00 3.42 -1.204632680e+00 -1.614687988e+00 -1.687720759e+00 3.44 -1.174680057e+00 -1.591895477e+00 -1.670445058e+00 3.46 -1.144809991e+00 -1.568443286e+00 -1.652734336e+00 3.48 -1.115064252e+00 -1.544265224e+00 -1.634480353e+00 3.50 -1.085472934e+00 -1.519323831e+00 -1.615568306e+00 3.52 -1.056055717e+00 -1.493617778e+00 -1.595902623e+00 3.54 -1.026824523e+00 -1.467212716e+00 -1.575472013e+00 3.56 -9.977882697e-01 -1.440198276e+00 -1.554288946e+00 3.58 -9.689542932e-01 -1.412673632e+00 -1.532375039e+00 3.60 -9.403389740e-01 -1.384744019e+00 -1.509759254e+00 3.62 -9.119854115e-01 -1.356514644e+00 -1.486477007e+00 3.64 -8.839379283e-01 -1.328082735e+00 -1.462568283e+00 3.66 -8.562378283e-01 -1.299530473e+00 -1.438074830e+00 3.68 -8.289224748e-01 -1.270920774e+00 -1.413039358e+00 3.70 -8.020228243e-01 -1.242297889e+00 -1.387504621e+00 3.72 -7.755637821e-01 -1.213700261e+00 -1.361510605e+00 3.74 -7.495646006e-01 -1.185166165e+00 -1.335101003e+00 3.76 -7.240391381e-01 -1.156732572e+00 -1.308324001e+00 3.78 -6.989961169e-01 -1.128438375e+00 -1.281231012e+00 3.80 -6.744395876e-01 -1.100325787e+00 -1.253875706e+00 3.82 -6.503702602e-01 -1.072440308e+00 -1.226311719e+00 3.84 -6.268064871e-01 -1.044829391e+00 -1.198591668e+00 3.86 -6.037864798e-01 -1.017540535e+00 -1.170765115e+00 3.88 -5.813486699e-01 -9.906221422e-01 -1.142877970e+00 3.90 -5.595309728e-01 -9.641220239e-01 -1.114970869e+00 3.92 -5.383711419e-01 -9.380744366e-01 -1.087079332e+00 3.94 -5.179070655e-01 -9.124830281e-01 -1.059234231e+00 3.96 -4.981770569e-01 -8.873433494e-01 -1.031462743e+00 3.98 -4.792201761e-01 -8.626472897e-01 -1.003788620e+00 4.00 -4.610764514e-01 -8.383829057e-01 -9.762320863e-01 4.02 -4.437869971e-01 -8.145380829e-01 -9.488158650e-01 4.04 -4.273886842e-01 -7.911112039e-01 -9.215813315e-01 4.06 -4.118733205e-01 -7.681007198e-01 -8.945731716e-01 4.08 -3.972094724e-01 -7.455018042e-01 -8.678348864e-01 4.10 -3.833645832e-01 -7.233066987e-01 -8.414091360e-01 4.12 -3.703037008e-01 -7.015049515e-01 -8.153373969e-01 4.14 -3.579877366e-01 -6.800835645e-01 -7.896591084e-01 4.16 -3.463716975e-01 -6.590273253e-01 -7.644103164e-01 4.18 -3.354032460e-01 -6.383191303e-01 -7.396216492e-01 4.20 -3.250219728e-01 -6.179403554e-01 -7.153161024e-01 4.22 -3.151596822e-01 -5.978711692e-01 -6.915074489e-01 4.24 -3.057417742e-01 -5.780908432e-01 -6.681997541e-01 4.26 -2.966895316e-01 -5.585780495e-01 -6.453881510e-01 4.28 -2.879228878e-01 -5.393148739e-01 -6.230661045e-01 4.30 -2.793631521e-01 -5.202984207e-01 -6.012441744e-01 4.32 -2.709352524e-01 -5.015300902e-01 -5.799370160e-01 4.34 -2.625692235e-01 -4.830131146e-01 -5.591599241e-01 4.36 -2.542008998e-01 -4.647837741e-01 -5.389298935e-01 4.38 -2.457719386e-01 -4.469114301e-01 -5.192660773e-01 4.40 -2.372293872e-01 -4.294656856e-01 -5.001897048e-01 4.42 -2.285247295e-01 -4.125140735e-01 -4.817236864e-01 4.44 -2.196131890e-01 -3.961213396e-01 -4.638920713e-01 4.46 -2.104540751e-01 -3.803489318e-01 -4.467195048e-01 4.48 -2.010104754e-01 -3.652548059e-01 -4.302316665e-01 4.50 -1.912998446e-01 -3.508935087e-01 -4.144544970e-01 4.52 -1.814104973e-01 -3.373104327e-01 -3.994045903e-01 4.54 -1.714370780e-01 -3.245240352e-01 -3.850624192e-01 4.56 -1.614758989e-01 -3.125432205e-01 -3.713990352e-01 4.58 -1.516244993e-01 -3.013720168e-01 -3.583849423e-01 4.60 -1.419810662e-01 -2.910072409e-01 -3.459900424e-01 4.62 -1.326437440e-01 -2.814350071e-01 -3.341835696e-01 4.64 -1.237098080e-01 -2.726262373e-01 -3.229340204e-01 4.66 -1.152746053e-01 -2.645316755e-01 -3.122090790e-01 4.68 -1.074300918e-01 -2.570773959e-01 -3.019755435e-01 4.70 -1.002627207e-01 -2.501623176e-01 -2.921992565e-01 4.72 -9.385039047e-02 -2.436596626e-01 -2.828450499e-01 4.74 -8.825816464e-02 -2.374242470e-01 -2.738767068e-01 4.76 -8.353257053e-02 -2.313065840e-01 -2.652569523e-01 4.78 -7.969449829e-02 -2.251639335e-01 -2.569474788e-01 4.80 -7.673111509e-02 -2.188342353e-01 -2.489090111e-01 4.82 -7.458781114e-02 -2.121896008e-01 -2.411014306e-01 4.84 -7.316199208e-02 -2.051686428e-01 -2.334839540e-01 4.86 -7.230136563e-02 -1.977736516e-01 -2.260153682e-01 4.88 -7.180985937e-02 -1.900573296e-01 -2.186543214e-01 4.90 -7.146387873e-02 -1.821018220e-01 -2.113596579e-01 4.92 -7.103969835e-02 -1.739973083e-01 -2.040907794e-01 4.94 -7.031976161e-02 -1.658248817e-01 -1.968077799e-01 4.96 -6.905251922e-02 -1.576459788e-01 -1.894717924e-01 4.98 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