# 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 = AlCo3 # 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 4.126133632e+04 nan nan 1.02 3.691347951e+04 nan nan 1.04 3.290957057e+04 nan nan 1.06 2.921594090e+04 nan nan 1.08 2.580226086e+04 nan nan 1.10 2.263625009e+04 3.947290333e+04 nan 1.12 1.968925308e+04 3.557582691e+04 4.186359194e+04 1.14 1.693996914e+04 3.196356082e+04 3.788697449e+04 1.16 1.437632576e+04 2.861285724e+04 3.418771903e+04 1.18 1.199278752e+04 2.549648170e+04 3.074240790e+04 1.20 9.783151654e+03 2.258964955e+04 2.752550972e+04 1.22 7.734909190e+03 1.986798683e+04 2.451363018e+04 1.24 5.833062863e+03 1.731263571e+04 2.168890277e+04 1.26 4.064583542e+03 1.491540609e+04 1.904084637e+04 1.28 2.420484974e+03 1.267098650e+04 1.656322245e+04 1.30 1.331038874e+03 1.057232343e+04 1.425193472e+04 1.32 8.427338811e+02 8.614910072e+03 1.210323286e+04 1.34 6.679785883e+02 6.797009636e+03 1.011087516e+04 1.36 5.979679242e+02 5.113500745e+03 8.264070928e+03 1.38 5.363585379e+02 3.551893933e+03 6.549662121e+03 1.40 4.785088879e+02 2.132571719e+03 4.951078675e+03 1.42 4.247272269e+02 1.228439923e+03 3.452040049e+03 1.44 3.751136547e+02 7.881365271e+02 2.073689647e+03 1.46 3.297026565e+02 6.091087113e+02 1.204442234e+03 1.48 2.884576077e+02 5.395596975e+02 7.780497840e+02 1.50 2.512272607e+02 4.875701920e+02 6.062763504e+02 1.52 2.177605979e+02 4.393978272e+02 5.417119649e+02 1.54 1.877785205e+02 3.947615585e+02 4.920831388e+02 1.56 1.610329774e+02 3.534258518e+02 4.452474511e+02 1.58 1.372828412e+02 3.152419515e+02 4.012648563e+02 1.60 1.162794084e+02 2.801209542e+02 3.602008389e+02 1.62 9.777872878e+01 2.479869460e+02 3.220581938e+02 1.64 8.155859669e+01 2.187395126e+02 2.867706200e+02 1.66 6.741545017e+01 1.922433401e+02 2.542559022e+02 1.68 5.515765438e+01 1.683347747e+02 2.244592957e+02 1.70 4.460222067e+01 1.468293305e+02 1.973142971e+02 1.72 3.557365844e+01 1.275347720e+02 1.727129055e+02 1.74 2.790612036e+01 1.102687842e+02 1.505072149e+02 1.76 2.144606120e+01 9.486971669e+01 1.305257708e+02 1.78 1.605388890e+01 8.119004872e+01 1.125937612e+02 1.80 1.160239782e+01 6.908438448e+01 9.654773609e+01 1.82 7.973814499e+00 5.840666536e+01 8.224171700e+01 1.84 5.057126442e+00 4.901455356e+01 6.954294180e+01 1.86 2.747962468e+00 4.077568624e+01 5.832391322e+01 1.88 9.496622661e-01 3.357043240e+01 4.846008270e+01 1.90 -4.261893558e-01 2.729064514e+01 3.983094243e+01 1.92 -1.459228560e+00 2.183990983e+01 3.232180468e+01 1.94 -2.220110801e+00 1.713263164e+01 2.582522322e+01 1.96 -2.770464167e+00 1.309247551e+01 2.024227047e+01 1.98 -3.163009151e+00 9.651045335e+00 1.548246488e+01 2.00 -3.441760376e+00 6.747249004e+00 1.146274233e+01 2.02 -3.642002361e+00 4.325696004e+00 8.105295577e+00 2.04 -3.790174976e+00 2.333456096e+00 5.335495196e+00 2.06 -3.903720227e+00 7.189879192e-01 3.081548619e+00 2.08 -3.992349033e+00 -5.674532285e-01 1.274089804e+00 2.10 -4.061942007e+00 -1.573374707e+00 -1.529021505e-01 2.12 -4.116987306e+00 -2.343754463e+00 -1.261154388e+00 2.14 -4.160357464e+00 -2.920579089e+00 -2.107349614e+00 2.16 -4.192924815e+00 -3.342266060e+00 -2.742506582e+00 2.18 -4.214978662e+00 -3.643137655e+00 -3.211603534e+00 2.20 -4.226610964e+00 -3.853028214e+00 -3.553464536e+00 2.22 -4.227890873e+00 -3.997127762e+00 -3.800726120e+00 2.24 -4.219278999e+00 -4.096215421e+00 -3.979938529e+00 2.26 -4.201567287e+00 -4.167040712e+00 -4.111775077e+00 2.28 -4.175615042e+00 -4.221506114e+00 -4.211248896e+00 2.30 -4.142293233e+00 -4.266602243e+00 -4.287851495e+00 2.32 -4.102454340e+00 -4.304825496e+00 -4.345884727e+00 2.34 -4.057047962e+00 -4.335995058e+00 -4.387368943e+00 2.36 -4.007160934e+00 -4.359641116e+00 -4.414418066e+00 2.38 -3.953918146e+00 -4.375573770e+00 -4.429248541e+00 2.40 -3.898349598e+00 -4.383875341e+00 -4.434129731e+00 2.42 -3.841420053e+00 -4.384837087e+00 -4.431222599e+00 2.44 -3.783993555e+00 -4.378875934e+00 -4.422075066e+00 2.46 -3.726802360e+00 -4.366489388e+00 -4.407856385e+00 2.48 -3.670414471e+00 -4.348277529e+00 -4.389589922e+00 2.50 -3.615210668e+00 -4.324814039e+00 -4.368182988e+00 2.52 -3.561376266e+00 -4.296590423e+00 -4.344377327e+00 2.54 -3.508897959e+00 -4.263969979e+00 -4.318731681e+00 2.56 -3.457615213e+00 -4.227219673e+00 -4.291709929e+00 2.58 -3.407280135e+00 -4.186519522e+00 -4.263640508e+00 2.60 -3.357603769e+00 -4.141961239e+00 -4.234657334e+00 2.62 -3.308286835e+00 -4.093610353e+00 -4.204740388e+00 2.64 -3.259022016e+00 -4.041489079e+00 -4.173733157e+00 2.66 -3.209512101e+00 -3.985595880e+00 -4.141407333e+00 2.68 -3.159477778e+00 -3.925949450e+00 -4.107562446e+00 2.70 -3.108666146e+00 -3.862630389e+00 -4.072065134e+00 2.72 -3.056865305e+00 -3.795820586e+00 -4.034828197e+00 2.74 -3.003934988e+00 -3.725831037e+00 -3.995790590e+00 2.76 -2.949811095e+00 -3.653111681e+00 -3.954902762e+00 2.78 -2.894483819e+00 -3.578228865e+00 -3.912124195e+00 2.80 -2.837965619e+00 -3.501822857e+00 -3.867429099e+00 2.82 -2.780286017e+00 -3.424571174e+00 -3.820811882e+00 2.84 -2.721486313e+00 -3.347156889e+00 -3.772280956e+00 2.86 -2.661620464e+00 -3.270251866e+00 -3.721855566e+00 2.88 -2.600755768e+00 -3.194483049e+00 -3.669549964e+00 2.90 -2.538966601e+00 -3.120424164e+00 -3.615361613e+00 2.92 -2.476329223e+00 -3.048566022e+00 -3.559258504e+00 2.94 -2.412930028e+00 -2.979289188e+00 -3.501221714e+00 2.96 -2.348862040e+00 -2.912856412e+00 -3.441262122e+00 2.98 -2.284222108e+00 -2.849409890e+00 -3.379430266e+00 3.00 -2.219108919e+00 -2.788974262e+00 -3.315836964e+00 3.02 -2.153624240e+00 -2.731466641e+00 -3.250657249e+00 3.04 -2.087871273e+00 -2.676713008e+00 -3.184121173e+00 3.06 -2.021981825e+00 -2.624467065e+00 -3.116500748e+00 3.08 -1.956154442e+00 -2.574430126e+00 -3.048100143e+00 3.10 -1.890765029e+00 -2.526273364e+00 -2.979248440e+00 3.12 -1.826563361e+00 -2.479653349e+00 -2.910293650e+00 3.14 -1.764733949e+00 -2.434222103e+00 -2.841596030e+00 3.16 -1.706616561e+00 -2.389633183e+00 -2.773520255e+00 3.18 -1.653214342e+00 -2.345545741e+00 -2.706429449e+00 3.20 -1.604898828e+00 -2.301625136e+00 -2.640665780e+00 3.22 -1.561464433e+00 -2.257540100e+00 -2.576535288e+00 3.24 -1.522372161e+00 -2.212992763e+00 -2.514287750e+00 3.26 -1.486990642e+00 -2.167795382e+00 -2.454101872e+00 3.28 -1.454749910e+00 -2.122013413e+00 -2.396085397e+00 3.30 -1.425154397e+00 -2.076073065e+00 -2.340272360e+00 3.32 -1.397762663e+00 -2.030629568e+00 -2.286619240e+00 3.34 -1.372177929e+00 -1.986175595e+00 -2.235019265e+00 3.36 -1.348044000e+00 -1.942799908e+00 -2.185313062e+00 3.38 -1.325046388e+00 -1.900255329e+00 -2.137295121e+00 3.40 -1.302916423e+00 -1.858215183e+00 -2.090727158e+00 3.42 -1.281442232e+00 -1.816409148e+00 -2.045351619e+00 3.44 -1.260484518e+00 -1.774650679e+00 -2.000899992e+00 3.46 -1.239970633e+00 -1.732864501e+00 -1.957098896e+00 3.48 -1.219908782e+00 -1.691196593e+00 -1.913678348e+00 3.50 -1.200383480e+00 -1.650127788e+00 -1.870391976e+00 3.52 -1.181547049e+00 -1.610485162e+00 -1.827065748e+00 3.54 -1.163570546e+00 -1.573216387e+00 -1.783642222e+00 3.56 -1.146603083e+00 -1.539000651e+00 -1.740254561e+00 3.58 -1.130730395e+00 -1.507980973e+00 -1.697254299e+00 3.60 -1.115956114e+00 -1.479853705e+00 -1.655147069e+00 3.62 -1.102212055e+00 -1.454121212e+00 -1.614444593e+00 3.64 -1.089384764e+00 -1.430288596e+00 -1.575510709e+00 3.66 -1.077346593e+00 -1.407960233e+00 -1.538487200e+00 3.68 -1.065975489e+00 -1.386835967e+00 -1.503299105e+00 3.70 -1.055162579e+00 -1.366688817e+00 -1.469729805e+00 3.72 -1.044815367e+00 -1.347344489e+00 -1.437535086e+00 3.74 -1.034857416e+00 -1.328665403e+00 -1.406496163e+00 3.76 -1.025226582e+00 -1.310540286e+00 -1.376428296e+00 3.78 -1.015872781e+00 -1.292880131e+00 -1.347174589e+00 3.80 -1.006755418e+00 -1.275619116e+00 -1.318612701e+00 3.82 -9.978411741e-01 -1.258717801e+00 -1.290659285e+00 3.84 -9.891009561e-01 -1.242169096e+00 -1.263315348e+00 3.86 -9.805081014e-01 -1.226004623e+00 -1.236730491e+00 3.88 -9.720386823e-01 -1.210298663e+00 -1.211277315e+00 3.90 -9.636710001e-01 -1.195154569e+00 -1.187562168e+00 3.92 -9.553851217e-01 -1.180676320e+00 -1.166239200e+00 3.94 -9.471624969e-01 -1.166933470e+00 -1.147666607e+00 3.96 -9.389856358e-01 -1.153935627e+00 -1.131738466e+00 3.98 -9.308378390e-01 -1.141635469e+00 -1.118040766e+00 4.00 -9.227029647e-01 -1.129943636e+00 -1.106090681e+00 4.02 -9.145652302e-01 -1.118763782e+00 -1.095468359e+00 4.04 -9.064090406e-01 -1.107997367e+00 -1.085848195e+00 4.06 -8.982188390e-01 -1.097555549e+00 -1.076987554e+00 4.08 -8.899789768e-01 -1.087362150e+00 -1.068706633e+00 4.10 -8.816736010e-01 -1.077353421e+00 -1.060870078e+00 4.12 -8.732865587e-01 -1.067476628e+00 -1.053373611e+00 4.14 -8.648013137e-01 -1.057688030e+00 -1.046135416e+00 4.16 -8.562008768e-01 -1.047950830e+00 -1.039090713e+00 4.18 -8.474677560e-01 -1.038233622e+00 -1.032188359e+00 4.20 -8.385839130e-01 -1.028509221e+00 -1.025388639e+00 4.22 -8.295307422e-01 -1.018753811e+00 -1.018661597e+00 4.24 -8.202890631e-01 -1.008946288e+00 -1.011985470e+00 4.26 -8.108391304e-01 -9.990677912e-01 -1.005345013e+00 4.28 -8.011606670e-01 -9.891010451e-01 -9.987292773e-01 4.30 -7.912329184e-01 -9.790291315e-01 -9.921285017e-01 4.32 -7.810347301e-01 -9.688361717e-01 -9.855340143e-01 4.34 -7.705446553e-01 -9.585075682e-01 -9.789376734e-01 4.36 -7.597410900e-01 -9.480296817e-01 -9.723312392e-01 4.38 -7.486024453e-01 -9.373898704e-01 -9.657060615e-01 4.40 -7.371073519e-01 -9.265769175e-01 -9.590529956e-01 4.42 -7.252349025e-01 -9.155811591e-01 -9.523624586e-01 4.44 -7.129649375e-01 -9.043946167e-01 -9.456245578e-01 4.46 -7.002783700e-01 -8.930111382e-01 -9.388293761e-01 4.48 -6.871575404e-01 -8.814265455e-01 -9.319681669e-01 4.50 -6.735860936e-01 -8.696387768e-01 -9.250327655e-01 4.52 -6.595492796e-01 -8.576480145e-01 -9.180150394e-01 4.54 -6.450351236e-01 -8.454567878e-01 -9.109071882e-01 4.56 -6.300349869e-01 -8.330700443e-01 -9.037016195e-01 4.58 -6.145440947e-01 -8.204951715e-01 -8.963898922e-01 4.60 -5.985620742e-01 -8.077419689e-01 -8.889619194e-01 4.62 -5.820934802e-01 -7.948225544e-01 -8.814067299e-01 4.64 -5.651483010e-01 -7.817512062e-01 -8.737156724e-01 4.66 -5.477424172e-01 -7.685441263e-01 -8.658784629e-01 4.68 -5.298980003e-01 -7.552191405e-01 -8.578844389e-01 4.70 -5.116438205e-01 -7.417953248e-01 -8.497225575e-01 4.72 -4.930154462e-01 -7.282925778e-01 -8.413813985e-01 4.74 -4.740553126e-01 -7.147311393e-01 -8.328491691e-01 4.76 -4.548126398e-01 -7.011310857e-01 -8.241137211e-01 4.78 -4.353431802e-01 -6.875118074e-01 -8.151625751e-01 4.80 -4.157087874e-01 -6.738914930e-01 -8.059829518e-01 4.82 -3.959768047e-01 -6.602866457e-01 -7.965618176e-01 4.84 -3.762192689e-01 -6.467116457e-01 -7.868859413e-01 4.86 -3.565119457e-01 -6.331783784e-01 -7.769419634e-01 4.88 -3.369332148e-01 -6.196959464e-01 -7.667164829e-01 4.90 -3.175628323e-01 -6.062704714e-01 -7.561961585e-01 4.92 -2.984806048e-01 -5.929050002e-01 -7.453678306e-01 4.94 -2.797650181e-01 -5.795995087e-01 -7.342186594e-01 4.96 -2.614918628e-01 -5.663510164e-01 -7.227362842e-01 4.98 -2.437329030e-01 -5.531537982e-01 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