# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Kang-K-H-Sa-I-Lee-J-C-et-al--Cu-Zr-Ag # implementation = 2009--Kang-K-H--Cu-Zr-Ag--LAMMPS--ipr1 # composition = Cu3Zr # 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 3.258312323e+02 nan nan 0.92 3.046989037e+02 nan nan 0.94 2.848518918e+02 nan nan 0.96 2.662145409e+02 nan nan 0.98 2.487155660e+02 3.177408716e+02 nan 1.00 2.322878026e+02 2.987854501e+02 nan 1.02 2.168679702e+02 2.808818940e+02 3.158155323e+02 1.04 2.023964502e+02 2.639743764e+02 2.970256461e+02 1.06 1.888170757e+02 2.480099236e+02 2.792785105e+02 1.08 1.760769343e+02 2.329382758e+02 2.625194797e+02 1.10 1.641261814e+02 2.187117526e+02 2.466964727e+02 1.12 1.529178644e+02 2.052851257e+02 2.317598908e+02 1.14 1.424077574e+02 1.926154981e+02 2.176625327e+02 1.16 1.325542046e+02 1.806621877e+02 2.043595081e+02 1.18 1.233179737e+02 1.693866176e+02 1.918081506e+02 1.20 1.146621160e+02 1.587522110e+02 1.799679300e+02 1.22 1.065518367e+02 1.487242913e+02 1.688003648e+02 1.24 9.895437024e+01 1.392699873e+02 1.582689362e+02 1.26 9.183886478e+01 1.303581421e+02 1.483390023e+02 1.28 8.517627191e+01 1.219592271e+02 1.389777143e+02 1.30 7.893924322e+01 1.140452603e+02 1.301539352e+02 1.32 7.310203271e+01 1.065897278e+02 1.218381591e+02 1.34 6.764040454e+01 9.956750963e+01 1.140024346e+02 1.36 6.253154635e+01 9.295480913e+01 1.066202893e+02 1.38 5.775398720e+01 8.672908572e+01 9.966665762e+01 1.40 5.328752040e+01 8.086899088e+01 9.311781096e+01 1.42 4.911313062e+01 7.535430744e+01 8.695129088e+01 1.44 4.521292517e+01 7.016589163e+01 8.114584465e+01 1.46 4.157006924e+01 6.528561819e+01 7.568136378e+01 1.48 3.816872473e+01 6.069632808e+01 7.053882515e+01 1.50 3.499399268e+01 5.638177871e+01 6.570023469e+01 1.52 3.203185885e+01 5.232659683e+01 6.114857389e+01 1.54 2.926914252e+01 4.851623360e+01 5.686774858e+01 1.56 2.669344814e+01 4.493692187e+01 5.284254032e+01 1.58 2.429311977e+01 4.157563582e+01 4.905856016e+01 1.60 2.205719804e+01 3.842005230e+01 4.550220457e+01 1.62 1.997537971e+01 3.545851434e+01 4.216061370e+01 1.64 1.803797941e+01 3.267999644e+01 3.902163169e+01 1.66 1.623589363e+01 3.007407151e+01 3.607376900e+01 1.68 1.456056673e+01 2.763087964e+01 3.330616670e+01 1.70 1.300395897e+01 2.534109827e+01 3.070856264e+01 1.72 1.155851625e+01 2.319591401e+01 2.827125928e+01 1.74 1.021714172e+01 2.118699584e+01 2.598509332e+01 1.76 8.973168892e+00 1.930646962e+01 2.384140687e+01 1.78 7.820336392e+00 1.754689400e+01 2.183202011e+01 1.80 6.752764116e+00 1.590123749e+01 1.994920550e+01 1.82 5.764930755e+00 1.436285670e+01 1.818566324e+01 1.84 4.851652636e+00 1.292547572e+01 1.653449812e+01 1.86 4.008063763e+00 1.158316658e+01 1.498919761e+01 1.88 3.229597016e+00 1.033033064e+01 1.354361100e+01 1.90 2.511966439e+00 9.161681032e+00 1.219192984e+01 1.92 1.851150545e+00 8.072225928e+00 1.092866930e+01 1.94 1.243376590e+00 7.057252717e+00 9.748650525e+00 1.96 6.851057553e-01 6.112313006e+00 8.646984035e+00 1.98 1.730191982e-01 5.233208372e+00 7.619053926e+00 2.00 -2.959951038e-01 4.415976872e+00 6.660502951e+00 2.02 -7.248547249e-01 3.656880263e+00 5.767218424e+00 2.04 -1.116294460e+00 2.952391872e+00 4.935318841e+00 2.06 -1.472877302e+00 2.299185111e+00 4.161141253e+00 2.08 -1.797004781e+00 1.694122601e+00 3.441229319e+00 2.10 -2.090926706e+00 1.134245845e+00 2.772321972e+00 2.12 -2.356750326e+00 6.167654700e-01 2.151342735e+00 2.14 -2.596448961e+00 1.390519694e-01 1.575389593e+00 2.16 -2.811870127e+00 -3.013730701e-01 1.041725399e+00 2.18 -3.004743176e+00 -7.068452591e-01 5.477688316e-01 2.20 -3.176686499e+00 -1.079565275e+00 9.108580964e-02 2.22 -3.329214289e+00 -1.421606310e+00 -3.306186207e-01 2.24 -3.463742920e+00 -1.734921105e+00 -7.195079451e-01 2.26 -3.581596934e+00 -2.021348636e+00 -1.077621453e+00 2.28 -3.684014688e+00 -2.282620425e+00 -1.406881098e+00 2.30 -3.772153654e+00 -2.520366516e+00 -1.709097986e+00 2.32 -3.847095410e+00 -2.736121134e+00 -1.985978528e+00 2.34 -3.909850333e+00 -2.931328041e+00 -2.239130246e+00 2.36 -3.961362012e+00 -3.107345594e+00 -2.470067261e+00 2.38 -4.002511396e+00 -3.265451546e+00 -2.680215507e+00 2.40 -4.034120697e+00 -3.406847572e+00 -2.870917628e+00 2.42 -4.056957057e+00 -3.532663562e+00 -3.043437637e+00 2.44 -4.071735992e+00 -3.643961673e+00 -3.198965315e+00 2.46 -4.079124634e+00 -3.741740163e+00 -3.338620354e+00 2.48 -4.079744777e+00 -3.826937024e+00 -3.463456303e+00 2.50 -4.074175735e+00 -3.900433401e+00 -3.574464277e+00 2.52 -4.062957027e+00 -3.963056838e+00 -3.672576467e+00 2.54 -4.046590909e+00 -4.015584344e+00 -3.758669473e+00 2.56 -4.025544739e+00 -4.058745283e+00 -3.833567435e+00 2.58 -4.000253203e+00 -4.093224111e+00 -3.898045003e+00 2.60 -3.971120413e+00 -4.119662966e+00 -3.952830152e+00 2.62 -3.938521863e+00 -4.138664108e+00 -3.998606820e+00 2.64 -3.902806275e+00 -4.150792223e+00 -4.036017428e+00 2.66 -3.864297332e+00 -4.156576610e+00 -4.065665241e+00 2.68 -3.823295294e+00 -4.156513236e+00 -4.088116609e+00 2.70 -3.780078530e+00 -4.151066678e+00 -4.103903085e+00 2.72 -3.734904941e+00 -4.140671964e+00 -4.113523417e+00 2.74 -3.688013304e+00 -4.125736302e+00 -4.117445444e+00 2.76 -3.639624530e+00 -4.106640720e+00 -4.116107874e+00 2.78 -3.589942840e+00 -4.083741604e+00 -4.109921972e+00 2.80 -3.539156875e+00 -4.057372165e+00 -4.099273147e+00 2.82 -3.487440732e+00 -4.027843805e+00 -4.084522462e+00 2.84 -3.434954933e+00 -3.995447423e+00 -4.066008046e+00 2.86 -3.381847339e+00 -3.960454631e+00 -4.044046440e+00 2.88 -3.328254002e+00 -3.923118918e+00 -4.018933856e+00 2.90 -3.274299965e+00 -3.883676732e+00 -3.990947376e+00 2.92 -3.220100010e+00 -3.842348511e+00 -3.960346079e+00 2.94 -3.165759361e+00 -3.799339649e+00 -3.927372104e+00 2.96 -3.111374339e+00 -3.754841411e+00 -3.892251651e+00 2.98 -3.057032981e+00 -3.709031796e+00 -3.855195936e+00 3.00 -3.002815609e+00 -3.662076342e+00 -3.816402079e+00 3.02 -2.948795372e+00 -3.614128896e+00 -3.776053948e+00 3.04 -2.895038753e+00 -3.565332332e+00 -3.734322958e+00 3.06 -2.841606034e+00 -3.515819231e+00 -3.691368818e+00 3.08 -2.788551743e+00 -3.465712517e+00 -3.647340240e+00 3.10 -2.735925060e+00 -3.415126064e+00 -3.602375606e+00 3.12 -2.683770208e+00 -3.364165259e+00 -3.556603599e+00 3.14 -2.632126810e+00 -3.312927537e+00 -3.510143790e+00 3.16 -2.581030226e+00 -3.261502882e+00 -3.463107205e+00 3.18 -2.530511868e+00 -3.209974303e+00 -3.415596846e+00 3.20 -2.480599492e+00 -3.158418278e+00 -3.367708189e+00 3.22 -2.431317475e+00 -3.106905168e+00 -3.319529653e+00 3.24 -2.382687065e+00 -3.055499619e+00 -3.271143037e+00 3.26 -2.334726629e+00 -3.004260925e+00 -3.222623939e+00 3.28 -2.287451865e+00 -2.953243380e+00 -3.174042143e+00 3.30 -2.240876017e+00 -2.902496607e+00 -3.125461989e+00 3.32 -2.195010068e+00 -2.852065861e+00 -3.076942719e+00 3.34 -2.149862916e+00 -2.801992322e+00 -3.028538802e+00 3.36 -2.105441546e+00 -2.752313366e+00 -2.980300241e+00 3.38 -2.061751188e+00 -2.703062821e+00 -2.932272861e+00 3.40 -2.018795456e+00 -2.654271204e+00 -2.884498582e+00 3.42 -1.976576491e+00 -2.605965950e+00 -2.837015673e+00 3.44 -1.935095085e+00 -2.558171621e+00 -2.789858992e+00 3.46 -1.894350794e+00 -2.510910106e+00 -2.743060210e+00 3.48 -1.854342054e+00 -2.464200805e+00 -2.696648029e+00 3.50 -1.815066277e+00 -2.418060808e+00 -2.650648374e+00 3.52 -1.776519950e+00 -2.372505054e+00 -2.605084584e+00 3.54 -1.738698718e+00 -2.327546487e+00 -2.559977588e+00 3.56 -1.701597465e+00 -2.283196200e+00 -2.515346070e+00 3.58 -1.665210395e+00 -2.239463571e+00 -2.471206622e+00 3.60 -1.629531096e+00 -2.196356387e+00 -2.427573892e+00 3.62 -1.594552604e+00 -2.153880964e+00 -2.384460721e+00 3.64 -1.560267469e+00 -2.112042259e+00 -2.341878269e+00 3.66 -1.526667805e+00 -2.070843973e+00 -2.299836137e+00 3.68 -1.493745341e+00 -2.030288646e+00 -2.258342476e+00 3.70 -1.461491472e+00 -1.990377752e+00 -2.217404100e+00 3.72 -1.429897299e+00 -1.951111781e+00 -2.177026578e+00 3.74 -1.398953672e+00 -1.912490320e+00 -2.137214329e+00 3.76 -1.368651225e+00 -1.874512127e+00 -2.097970712e+00 3.78 -1.338980411e+00 -1.837175199e+00 -2.059298102e+00 3.80 -1.309931533e+00 -1.800476840e+00 -2.021197970e+00 3.82 -1.281494773e+00 -1.764413718e+00 -1.983670953e+00 3.84 -1.253660219e+00 -1.728981923e+00 -1.946716920e+00 3.86 -1.226417891e+00 -1.694177022e+00 -1.910335037e+00 3.88 -1.199757757e+00 -1.659994103e+00 -1.874523821e+00 3.90 -1.173669761e+00 -1.626427826e+00 -1.839281198e+00 3.92 -1.148143836e+00 -1.593472460e+00 -1.804604551e+00 3.94 -1.123169925e+00 -1.561121929e+00 -1.770490771e+00 3.96 -1.098737992e+00 -1.529369845e+00 -1.736936298e+00 3.98 -1.074838041e+00 -1.498209540e+00 -1.703937163e+00 4.00 -1.051460124e+00 -1.467634105e+00 -1.671489028e+00 4.02 -1.028536751e+00 -1.437636413e+00 -1.639587219e+00 4.04 -1.005457117e+00 -1.408209150e+00 -1.608226763e+00 4.06 -9.828178476e-01 -1.379344837e+00 -1.577402416e+00 4.08 -9.653456089e-01 -1.351035858e+00 -1.547108693e+00 4.10 -9.457027557e-01 -1.323274480e+00 -1.517339895e+00 4.12 -9.263326892e-01 -1.296052871e+00 -1.488090135e+00 4.14 -9.073794008e-01 -1.269363122e+00 -1.459353359e+00 4.16 -8.888344077e-01 -1.243197263e+00 -1.431123367e+00 4.18 -8.706893424e-01 -1.217547277e+00 -1.403393836e+00 4.20 -8.529359561e-01 -1.192405117e+00 -1.376158338e+00 4.22 -8.355661221e-01 -1.167762720e+00 -1.349410354e+00 4.24 -8.185718379e-01 -1.143612017e+00 -1.323143291e+00 4.26 -8.019452275e-01 -1.119740380e+00 -1.297350500e+00 4.28 -7.856785428e-01 -1.091909181e+00 -1.272025285e+00 4.30 -7.697641650e-01 -1.045116735e+00 -1.247160915e+00 4.32 -7.541946055e-01 -9.541761511e-01 -1.222750643e+00 4.34 -7.389625065e-01 -9.057003905e-01 -1.198787705e+00 4.36 -7.240606412e-01 -8.873107613e-01 -1.175265339e+00 4.38 -7.094819139e-01 -8.692934590e-01 -1.152176791e+00 4.40 -6.943055211e-01 -8.516418014e-01 -1.129515319e+00 4.42 -6.617186177e-01 -8.343491686e-01 -1.107274209e+00 4.44 -5.557343615e-01 -8.174090067e-01 -1.085446772e+00 4.46 -2.760350897e-01 -8.008148311e-01 -1.064026357e+00 4.48 -1.159969466e-01 -7.845602296e-01 -1.043006354e+00 4.50 -1.129379494e-01 -7.686388653e-01 -1.022380201e+00 4.52 -1.099602164e-01 -7.530444785e-01 -1.002141384e+00 4.54 -1.070614893e-01 -7.377708889e-01 -9.822834466e-01 4.56 -1.042395773e-01 -7.228119979e-01 -9.627999898e-01 4.58 -1.014923553e-01 -7.081617892e-01 -9.436846773e-01 4.60 -9.881776174e-02 -6.938143309e-01 -9.249312377e-01 4.62 -9.621379654e-02 -6.797637758e-01 -9.065334672e-01 4.64 -9.367851921e-02 -6.660043631e-01 -8.884852319e-01 4.66 -9.121004697e-02 -6.525304182e-01 -8.707804698e-01 4.68 -8.880655291e-02 -6.393363536e-01 -8.534131925e-01 4.70 -8.646626419e-02 -6.264166695e-01 -8.363774866e-01 4.72 -8.418746035e-02 -6.137659531e-01 -8.196675152e-01 4.74 -8.196847160e-02 -6.013788797e-01 -8.032775187e-01 4.76 -7.980767724e-02 -5.892502117e-01 -7.872018157e-01 4.78 -7.770350405e-02 -5.773747988e-01 -7.714348037e-01 4.80 -7.565442477e-02 -5.657475780e-01 -7.559709597e-01 4.82 -7.365895665e-02 -5.543635723e-01 -7.408048402e-01 4.84 -7.171566003e-02 -5.432178912e-01 -7.259310820e-01 4.86 -6.982313691e-02 -5.323057295e-01 -7.113444017e-01 4.88 -6.798002968e-02 -5.216223667e-01 -6.970395959e-01 4.90 -6.618501979e-02 -5.111631667e-01 -6.830115413e-01 4.92 -6.426981866e-02 -5.000229301e-01 -6.681597772e-01 4.94 -6.014720327e-02 -4.767102828e-01 -6.384276829e-01 4.96 -4.868942343e-02 -4.090408743e-01 -5.530186449e-01 4.98 -2.482389483e-02 -2.408366708e-01 -3.329634064e-01 5.00 -2.308733925e-23 -3.255373727e-22 -3.381767236e-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 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