# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Purja-Pun-G-P-Yamakov-V-Mishin-Y--Al-Co # implementation = 2015--Purja-Pun-G-P--Al-Co--LAMMPS--ipr2 # composition = Al3Co # 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 1.699421329e+04 nan nan 1.02 1.536143377e+04 nan nan 1.04 1.384835001e+04 nan nan 1.06 1.244284716e+04 nan nan 1.08 1.113828776e+04 nan nan 1.10 9.924705800e+03 1.633121872e+04 nan 1.12 8.792227934e+03 1.484733641e+04 1.725533255e+04 1.14 7.732262231e+03 1.346651533e+04 1.571762555e+04 1.16 6.739039106e+03 1.218121082e+04 1.428191894e+04 1.18 5.810407673e+03 1.098211181e+04 1.294306687e+04 1.20 4.943760753e+03 9.862182185e+03 1.169215629e+04 1.22 4.132011956e+03 8.811867660e+03 1.052014912e+04 1.24 3.368039182e+03 7.822777868e+03 9.419572683e+03 1.26 2.649301586e+03 6.892292712e+03 8.386102318e+03 1.28 1.975348905e+03 6.018338090e+03 7.416891887e+03 1.30 1.346802849e+03 5.196586855e+03 6.511093955e+03 1.32 8.830496894e+02 4.425398107e+03 5.669024618e+03 1.34 6.560318060e+02 3.707259513e+03 4.890198523e+03 1.36 5.523953940e+02 3.043225615e+03 4.171562337e+03 1.38 4.928355135e+02 2.428530017e+03 3.508566471e+03 1.40 4.398462620e+02 1.856108258e+03 2.893511523e+03 1.42 3.908868719e+02 1.321417477e+03 2.318514042e+03 1.44 3.459066717e+02 9.031393712e+02 1.778750059e+03 1.46 3.048148624e+02 6.689433274e+02 1.271159361e+03 1.48 2.674872857e+02 5.465401872e+02 8.888185152e+02 1.50 2.337276896e+02 4.817165793e+02 6.708360514e+02 1.52 2.032843117e+02 4.339562061e+02 5.552703269e+02 1.54 1.759043024e+02 3.898079487e+02 4.925489857e+02 1.56 1.513719407e+02 3.489726981e+02 4.451338798e+02 1.58 1.294862746e+02 3.113530855e+02 4.010791657e+02 1.60 1.100407186e+02 2.768828337e+02 3.602367301e+02 1.62 9.283221321e+01 2.454708172e+02 3.225004973e+02 1.64 7.767507157e+01 2.169755277e+02 2.876998564e+02 1.66 6.439884819e+01 1.912125689e+02 2.556713613e+02 1.68 5.284341115e+01 1.679728754e+02 2.263058588e+02 1.70 4.285669056e+01 1.470424078e+02 1.995082859e+02 1.72 3.429378249e+01 1.282201914e+02 1.751585788e+02 1.74 2.701577706e+01 1.113278629e+02 1.531071237e+02 1.76 2.088914909e+01 9.621173069e+01 1.331921377e+02 1.78 1.578620743e+01 8.273297639e+01 1.152566624e+02 1.80 1.158551277e+01 7.075869743e+01 9.915860483e+01 1.82 8.172079416e+00 6.016008355e+01 8.477406682e+01 1.84 5.437224726e+00 5.081334134e+01 7.198858772e+01 1.86 3.279500078e+00 4.260125526e+01 6.068753959e+01 1.88 1.605692772e+00 3.541482400e+01 5.075550924e+01 1.90 3.306034267e-01 2.915260736e+01 4.207639984e+01 1.92 -6.222634496e-01 2.372099650e+01 3.453495644e+01 1.94 -1.320396318e+00 1.903408621e+01 2.802035150e+01 1.96 -1.823397843e+00 1.501370862e+01 2.243024328e+01 1.98 -2.183176524e+00 1.158935730e+01 1.767131696e+01 2.00 -2.443702782e+00 8.697259387e+00 1.365781499e+01 2.02 -2.639429179e+00 6.279110831e+00 1.030867184e+01 2.04 -2.795450084e+00 4.279801397e+00 7.545332383e+00 2.06 -2.927157237e+00 2.647390090e+00 5.292316236e+00 2.08 -3.040909456e+00 1.333384606e+00 3.477886499e+00 2.10 -3.138688732e+00 2.925079395e-01 2.034769015e+00 2.12 -3.221775877e+00 -5.186764606e-01 9.003715252e-01 2.14 -3.291257587e+00 -1.141727708e+00 1.714250936e-02 2.16 -3.348388152e+00 -1.615051927e+00 -6.659855019e-01 2.18 -3.394449945e+00 -1.973087705e+00 -1.192810846e+00 2.20 -3.430550577e+00 -2.245489903e+00 -1.600235375e+00 2.22 -3.457777371e+00 -2.456868477e+00 -1.918502477e+00 2.24 -3.477226372e+00 -2.626875646e+00 -2.171797387e+00 2.26 -3.489962103e+00 -2.770483762e+00 -2.379091563e+00 2.28 -3.497015448e+00 -2.898146667e+00 -2.554621278e+00 2.30 -3.499000825e+00 -3.015398860e+00 -2.707705285e+00 2.32 -3.496183867e+00 -3.123539019e+00 -2.842490726e+00 2.34 -3.488985278e+00 -3.221928446e+00 -2.960311423e+00 2.36 -3.477971982e+00 -3.309956578e+00 -3.061985368e+00 2.38 -3.463823158e+00 -3.387486642e+00 -3.148149211e+00 2.40 -3.447185501e+00 -3.454600874e+00 -3.219601798e+00 2.42 -3.428627729e+00 -3.511521402e+00 -3.277906728e+00 2.44 -3.408670312e+00 -3.558746564e+00 -3.325286161e+00 2.46 -3.387856442e+00 -3.596727571e+00 -3.364065469e+00 2.48 -3.366640211e+00 -3.626075234e+00 -3.396482936e+00 2.50 -3.345192702e+00 -3.647467271e+00 -3.424541436e+00 2.52 -3.323456963e+00 -3.661533871e+00 -3.449955116e+00 2.54 -3.301311525e+00 -3.668731312e+00 -3.474035277e+00 2.56 -3.278591871e+00 -3.669326508e+00 -3.497456864e+00 2.58 -3.255112955e+00 -3.663629388e+00 -3.520186492e+00 2.60 -3.230688717e+00 -3.652045399e+00 -3.541904761e+00 2.62 -3.205124177e+00 -3.635065977e+00 -3.562068642e+00 2.64 -3.178147551e+00 -3.613149821e+00 -3.579897598e+00 2.66 -3.149473821e+00 -3.586709036e+00 -3.594588214e+00 2.68 -3.118925768e+00 -3.556125866e+00 -3.605613930e+00 2.70 -3.086463632e+00 -3.521843345e+00 -3.612792289e+00 2.72 -3.052193984e+00 -3.484492376e+00 -3.616198412e+00 2.74 -3.016317667e+00 -3.444693079e+00 -3.616085807e+00 2.76 -2.979092793e+00 -3.402989869e+00 -3.612718517e+00 2.78 -2.940806943e+00 -3.359943515e+00 -3.606331733e+00 2.80 -2.901700854e+00 -3.316104002e+00 -3.597068428e+00 2.82 -2.861855680e+00 -3.271958766e+00 -3.584974641e+00 2.84 -2.821293951e+00 -3.227870788e+00 -3.569971493e+00 2.86 -2.780063501e+00 -3.184134984e+00 -3.552010483e+00 2.88 -2.738226497e+00 -3.140985646e+00 -3.531042937e+00 2.90 -2.695852550e+00 -3.098641523e+00 -3.506981994e+00 2.92 -2.653017698e+00 -3.057285625e+00 -3.479700415e+00 2.94 -2.609816007e+00 -3.017035657e+00 -3.449078555e+00 2.96 -2.566374748e+00 -2.977957339e+00 -3.415071191e+00 2.98 -2.522865636e+00 -2.940072832e+00 -3.377761599e+00 3.00 -2.479501585e+00 -2.903357789e+00 -3.337391239e+00 3.02 -2.436512148e+00 -2.867717935e+00 -3.294332219e+00 3.04 -2.394077994e+00 -2.832968221e+00 -3.248962127e+00 3.06 -2.352196896e+00 -2.798869027e+00 -3.201674957e+00 3.08 -2.310702963e+00 -2.765164253e+00 -3.152880116e+00 3.10 -2.269244626e+00 -2.731631425e+00 -3.102982156e+00 3.12 -2.227256452e+00 -2.698136377e+00 -3.052375476e+00 3.14 -2.184004172e+00 -2.664656235e+00 -3.001446099e+00 3.16 -2.138876195e+00 -2.631264907e+00 -2.950577313e+00 3.18 -2.092772138e+00 -2.598098478e+00 -2.900164105e+00 3.20 -2.048945932e+00 -2.565294496e+00 -2.850566729e+00 3.22 -2.009367299e+00 -2.532894985e+00 -2.802090196e+00 3.24 -1.973057321e+00 -2.500811130e+00 -2.754945460e+00 3.26 -1.938619210e+00 -2.468900079e+00 -2.709268224e+00 3.28 -1.905403673e+00 -2.437001241e+00 -2.665123853e+00 3.30 -1.875992208e+00 -2.404948996e+00 -2.622500841e+00 3.32 -1.853690100e+00 -2.372590048e+00 -2.581306880e+00 3.34 -1.835894880e+00 -2.339734683e+00 -2.541387966e+00 3.36 -1.820041567e+00 -2.306117133e+00 -2.502540110e+00 3.38 -1.805011081e+00 -2.271377903e+00 -2.464513803e+00 3.40 -1.790305387e+00 -2.235080818e+00 -2.427040948e+00 3.42 -1.775676530e+00 -2.196834049e+00 -2.389864876e+00 3.44 -1.760989686e+00 -2.156930201e+00 -2.352763270e+00 3.46 -1.746169804e+00 -2.117344392e+00 -2.315554471e+00 3.48 -1.731177864e+00 -2.080480113e+00 -2.278082872e+00 3.50 -1.716004928e+00 -2.046660525e+00 -2.240192978e+00 3.52 -1.700674292e+00 -2.014892145e+00 -2.201703239e+00 3.54 -1.685209110e+00 -1.984239640e+00 -2.162374616e+00 3.56 -1.669633010e+00 -1.954239814e+00 -2.121989509e+00 3.58 -1.653969732e+00 -1.926205476e+00 -2.080674778e+00 3.60 -1.638243783e+00 -1.902984760e+00 -2.039355477e+00 3.62 -1.622481489e+00 -1.884008780e+00 -1.999571520e+00 3.64 -1.606707849e+00 -1.867196136e+00 -1.962174735e+00 3.66 -1.590945963e+00 -1.851418608e+00 -1.926897960e+00 3.68 -1.575216388e+00 -1.836199510e+00 -1.893154350e+00 3.70 -1.559537233e+00 -1.821349661e+00 -1.860438250e+00 3.72 -1.543920878e+00 -1.806803600e+00 -1.828488441e+00 3.74 -1.528362702e+00 -1.792518493e+00 -1.798206654e+00 3.76 -1.512850580e+00 -1.778463699e+00 -1.772206926e+00 3.78 -1.497369796e+00 -1.764613047e+00 -1.750915479e+00 3.80 -1.481903979e+00 -1.750938030e+00 -1.732549327e+00 3.82 -1.466433448e+00 -1.737406215e+00 -1.715857621e+00 3.84 -1.450937329e+00 -1.723981911e+00 -1.700222032e+00 3.86 -1.435409221e+00 -1.710627852e+00 -1.685318936e+00 3.88 -1.419846978e+00 -1.697315133e+00 -1.670963089e+00 3.90 -1.404246121e+00 -1.684023331e+00 -1.657039104e+00 3.92 -1.388599889e+00 -1.670731160e+00 -1.643468551e+00 3.94 -1.372899296e+00 -1.657416060e+00 -1.630192928e+00 3.96 -1.357133182e+00 -1.644053430e+00 -1.617164325e+00 3.98 -1.341288268e+00 -1.630615157e+00 -1.604340068e+00 4.00 -1.325349200e+00 -1.617068953e+00 -1.591679593e+00 4.02 -1.309300370e+00 -1.603387600e+00 -1.579149769e+00 4.04 -1.293131298e+00 -1.589559072e+00 -1.566745333e+00 4.06 -1.276831313e+00 -1.575573449e+00 -1.554467170e+00 4.08 -1.260387794e+00 -1.561422249e+00 -1.542315260e+00 4.10 -1.243788041e+00 -1.547101585e+00 -1.530289009e+00 4.12 -1.227028507e+00 -1.532605762e+00 -1.518387645e+00 4.14 -1.210108470e+00 -1.517926634e+00 -1.506610414e+00 4.16 -1.193026255e+00 -1.503053705e+00 -1.494956379e+00 4.18 -1.175779269e+00 -1.487974255e+00 -1.483423626e+00 4.20 -1.158364029e+00 -1.472673461e+00 -1.472007953e+00 4.22 -1.140776213e+00 -1.457134550e+00 -1.460701269e+00 4.24 -1.123010716e+00 -1.441338944e+00 -1.449490123e+00 4.26 -1.105060149e+00 -1.425266422e+00 -1.438354777e+00 4.28 -1.086902210e+00 -1.408897759e+00 -1.427272603e+00 4.30 -1.068510563e+00 -1.392222619e+00 -1.416229688e+00 4.32 -1.049860071e+00 -1.375233269e+00 -1.405212048e+00 4.34 -1.030925802e+00 -1.357922641e+00 -1.394203272e+00 4.36 -1.011683210e+00 -1.340287304e+00 -1.383185441e+00 4.38 -9.921083443e-01 -1.322327929e+00 -1.372139832e+00 4.40 -9.721780870e-01 -1.304046900e+00 -1.361047373e+00 4.42 -9.518704202e-01 -1.285448420e+00 -1.349888837e+00 4.44 -9.311647341e-01 -1.266538761e+00 -1.338644835e+00 4.46 -9.100421722e-01 -1.247326491e+00 -1.327296008e+00 4.48 -8.884860157e-01 -1.227822684e+00 -1.315826081e+00 4.50 -8.664817480e-01 -1.208041099e+00 -1.304220090e+00 4.52 -8.440174615e-01 -1.187997261e+00 -1.292462373e+00 4.54 -8.210849449e-01 -1.167702554e+00 -1.280536700e+00 4.56 -7.976804188e-01 -1.147168425e+00 -1.268426232e+00 4.58 -7.738053399e-01 -1.126409205e+00 -1.256113245e+00 4.60 -7.494673428e-01 -1.105441991e+00 -1.243578941e+00 4.62 -7.246813159e-01 -1.084286425e+00 -1.230803689e+00 4.64 -6.994706149e-01 -1.062964390e+00 -1.217768124e+00 4.66 -6.738683668e-01 -1.041499607e+00 -1.204451864e+00 4.68 -6.479187880e-01 -1.019917150e+00 -1.190833967e+00 4.70 -6.216788688e-01 -9.982442654e-01 -1.176895050e+00 4.72 -5.952212356e-01 -9.765152801e-01 -1.162625641e+00 4.74 -5.686324526e-01 -9.547661675e-01 -1.148019084e+00 4.76 -5.420112672e-01 -9.330317000e-01 -1.133068368e+00 4.78 -5.154663526e-01 -9.113447648e-01 -1.117766185e+00 4.80 -4.891126407e-01 -8.897357174e-01 -1.102105008e+00 4.82 -4.630664933e-01 -8.682318076e-01 -1.086077166e+00 4.84 -4.374402743e-01 -8.468567029e-01 -1.069674940e+00 4.86 -4.123372101e-01 -8.256301423e-01 -1.052890658e+00 4.88 -3.878474350e-01 -8.045677414e-01 -1.035716807e+00 4.90 -3.640458755e-01 -7.836809705e-01 -1.018146150e+00 4.92 -3.409921568e-01 -7.629773152e-01 -1.000171858e+00 4.94 -3.187321746e-01 -7.424606130e-01 -9.817876507e-01 4.96 -2.973006735e-01 -7.221315527e-01 -9.629879486e-01 4.98 -2.767240179e-01 -7.019882997e-01 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