# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Mahata-A-Mukhopadhyay-T-Asle-Zaeem-M--Al-Cu # implementation = 2022--Mahata-A--Al-Cu--LAMMPS--ipr1 # composition = Cu # 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 A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan 7.217921446e+02 nan nan nan nan 0.80 nan nan nan nan nan 6.599079478e+02 nan nan nan nan 0.82 nan nan nan nan nan 6.040505930e+02 nan nan 6.685141740e+02 nan 0.84 nan nan nan nan nan 5.535516069e+02 nan nan 6.112036366e+02 nan 0.86 nan nan nan nan nan 5.078268692e+02 nan nan 5.594443130e+02 nan 0.88 nan nan nan nan nan 4.663645689e+02 nan nan 5.126319852e+02 nan 0.90 nan 9.000227815e+02 nan nan nan 4.287150880e+02 nan nan 4.691929927e+02 6.510174313e+02 0.92 nan 8.216284087e+02 nan nan nan 3.944824734e+02 6.272408119e+02 nan 4.281919618e+02 5.994271954e+02 0.94 nan 7.484281258e+02 nan nan nan 3.633172038e+02 5.752826141e+02 nan 3.899806773e+02 5.524453003e+02 0.96 nan 6.807718033e+02 nan nan nan 3.349100561e+02 5.278286198e+02 nan 3.547098326e+02 5.096076934e+02 0.98 nan 6.181089806e+02 8.000421312e+02 nan nan 3.089868769e+02 4.845531429e+02 nan 3.223895601e+02 4.705029335e+02 1.00 nan 5.580965326e+02 7.355010095e+02 nan 8.946121548e+02 2.853041078e+02 4.451262077e+02 8.287323242e+02 2.929365084e+02 4.347654778e+02 1.02 8.284659258e+02 5.014456218e+02 6.759097231e+02 8.284739508e+02 8.284819758e+02 2.636449553e+02 4.092270315e+02 7.669456676e+02 2.662080406e+02 4.020699373e+02 1.04 7.678612133e+02 4.488126217e+02 6.211044273e+02 7.678691303e+02 7.678770474e+02 2.438160939e+02 3.760489435e+02 7.103592769e+02 2.420268026e+02 3.721261306e+02 1.06 7.122626266e+02 4.005081003e+02 5.708511694e+02 7.122704364e+02 7.122782461e+02 2.256448216e+02 3.449772392e+02 6.580024241e+02 2.201981048e+02 3.446748172e+02 1.08 6.612172737e+02 3.566026485e+02 5.248821210e+02 6.612249770e+02 6.612326804e+02 2.089805032e+02 3.160967793e+02 6.067175276e+02 2.005249185e+02 3.194898627e+02 1.10 6.121224647e+02 3.167282835e+02 4.814430534e+02 6.121300625e+02 6.121376602e+02 1.929558949e+02 2.886834397e+02 5.561840626e+02 1.822636181e+02 2.952702247e+02 1.12 5.621666118e+02 2.803789864e+02 4.386056050e+02 5.621741046e+02 5.621815975e+02 1.766341103e+02 2.618730204e+02 5.063583498e+02 1.646158909e+02 2.706104025e+02 1.14 5.128187539e+02 2.475142463e+02 3.972736931e+02 5.128261427e+02 5.128335315e+02 1.605051300e+02 2.361780438e+02 4.583258208e+02 1.478555609e+02 2.462452006e+02 1.16 4.651628199e+02 2.180064187e+02 3.580826791e+02 4.651701055e+02 4.651773910e+02 1.449305552e+02 2.119478186e+02 4.128193826e+02 1.321649712e+02 2.227168598e+02 1.18 4.199182057e+02 1.916650044e+02 3.214199288e+02 4.199253887e+02 4.199325717e+02 1.301504680e+02 1.893867656e+02 3.702842356e+02 1.176417854e+02 2.003853463e+02 1.20 3.775292407e+02 1.682629047e+02 2.874891929e+02 3.775363220e+02 3.775434033e+02 1.163132528e+02 1.685927499e+02 3.309525331e+02 1.043221922e+02 1.794730852e+02 1.22 3.382352033e+02 1.475553161e+02 2.563604558e+02 3.382421836e+02 3.382491639e+02 1.034989361e+02 1.495866629e+02 2.949012299e+02 9.219868428e+01 1.600999684e+02 1.24 3.021248000e+02 1.292930590e+02 2.280082784e+02 3.021316801e+02 3.021385602e+02 9.173734537e+01 1.323350965e+02 2.620966398e+02 8.123357561e+01 1.423105943e+02 1.26 2.691784068e+02 1.132317362e+02 2.023411464e+02 2.691851874e+02 2.691919680e+02 8.102219066e+01 1.167676249e+02 2.324285473e+02 7.136921751e+01 1.260953891e+02 1.28 2.393005868e+02 9.913778793e+01 1.792237390e+02 2.393072686e+02 2.393139505e+02 7.132190347e+01 1.027898556e+02 2.057361019e+02 6.253563841e+01 1.114068653e+02 1.30 2.123449284e+02 8.679225453e+01 1.584936584e+02 2.123515123e+02 2.123580962e+02 6.258791662e+01 9.029317855e+01 1.818272826e+02 5.465618783e+01 9.817204122e+01 1.32 1.881328669e+02 7.599287855e+01 1.399738623e+02 1.881393536e+02 1.881458402e+02 5.476093813e+01 7.916196144e+01 1.604933575e+02 4.765164704e+01 8.630185210e+01 1.34 1.664677649e+02 6.655501109e+01 1.234817494e+02 1.664741551e+02 1.664805452e+02 4.777564516e+01 6.927876155e+01 1.415194489e+02 4.144315789e+01 7.569819047e+01 1.36 1.471453049e+02 5.831168481e+01 1.088356693e+02 1.471515993e+02 1.471578937e+02 4.156414815e+01 6.052801861e+01 1.246920981e+02 3.595425339e+01 6.625910247e+01 1.38 1.299610145e+02 5.111311709e+01 9.585945856e+01 1.299672138e+02 1.299734131e+02 3.605849957e+01 5.279858689e+01 1.098045283e+02 3.111220814e+01 5.788255081e+01 1.40 1.147155764e+02 4.482584395e+01 8.438547289e+01 1.147216813e+02 1.147277863e+02 3.119246408e+01 4.598538837e+01 9.666015552e+01 2.684887849e+01 5.046906991e+01 1.42 1.012184447e+02 3.933162931e+01 7.425648965e+01 1.012244560e+02 1.012304674e+02 2.690272411e+01 3.999040840e+01 8.507477970e+01 2.310116538e+01 4.392357416e+01 1.44 8.929016932e+01 3.452625542e+01 6.532676498e+01 8.929608778e+01 8.930200625e+01 2.312965487e+01 3.472320395e+01 7.487779280e+01 1.981120105e+01 3.815652035e+01 1.46 7.876375483e+01 3.031827029e+01 5.746247419e+01 7.876958110e+01 7.877540736e+01 1.981777743e+01 3.010105853e+01 6.591266715e+01 1.692633897e+01 3.308458721e+01 1.48 6.948530042e+01 2.662774350e+01 5.054170653e+01 6.949103519e+01 6.949676996e+01 1.691597227e+01 2.604888525e+01 5.803692530e+01 1.439900664e+01 2.863099560e+01 1.50 6.131411548e+01 2.338506644e+01 4.445414685e+01 6.131975945e+01 6.132540342e+01 1.437751794e+01 2.249895558e+01 5.112174645e+01 1.218646580e+01 2.472556644e+01 1.52 5.412246647e+01 2.052981904e+01 3.910054912e+01 5.412802034e+01 5.413357421e+01 1.216000684e+01 1.939051486e+01 4.505133067e+01 1.025051619e+01 2.130459428e+01 1.54 4.779506466e+01 1.800971654e+01 3.439207409e+01 4.780052912e+01 4.780599357e+01 1.022517459e+01 1.666932689e+01 3.972210812e+01 8.557165894e+00 1.831059130e+01 1.56 4.222838687e+01 1.577964233e+01 3.024955097e+01 4.223376260e+01 4.223913832e+01 8.538673806e+00 1.428718181e+01 3.504186083e+01 7.076288296e+00 1.569194787e+01 1.58 3.732989686e+01 1.380076965e+01 2.660270591e+01 3.733518454e+01 3.734047222e+01 7.069814700e+00 1.220139174e+01 3.092880667e+01 5.781278853e+00 1.340254333e+01 1.60 3.301721210e+01 1.203976943e+01 2.338938460e+01 3.302241240e+01 3.302761271e+01 5.791287442e+00 1.037428957e+01 2.731068004e+01 4.648719988e+00 1.140132954e+01 1.62 2.921725734e+01 1.046810161e+01 2.055479376e+01 2.922237095e+01 2.922748456e+01 4.678880187e+00 8.772744810e+00 2.412383555e+01 3.658061470e+00 9.651907763e+00 1.64 2.586542890e+01 9.061384578e+00 1.805077483e+01 2.587045648e+01 2.587548405e+01 3.711200613e+00 7.367703356e+00 2.131239070e+01 2.791319817e+00 8.122110970e+00 1.66 2.290478601e+01 7.798836536e+00 1.583511804e+01 2.290972822e+01 2.291467043e+01 2.869406512e+00 6.133755789e+00 1.882741782e+01 2.032798472e+00 6.783599609e+00 1.68 2.028528512e+01 6.662783384e+00 1.387092489e+01 2.029014262e+01 2.029500012e+01 2.136950676e+00 5.048729472e+00 1.662619329e+01 1.368830725e+00 5.611478877e+00 1.70 1.796306137e+01 5.638224914e+00 1.212601960e+01 1.796783481e+01 1.797260826e+01 1.499341507e+00 4.093283468e+00 1.467150566e+01 7.875399501e-01 4.583939577e+00 1.72 1.589976214e+01 4.712396653e+00 1.057241062e+01 1.590445218e+01 1.590914223e+01 9.439209892e-01 3.250566088e+00 1.293102322e+01 2.785712836e-01 3.681925002e+00 1.74 1.406193578e+01 3.874314201e+00 9.185802269e+00 1.406654307e+01 1.407115036e+01 4.596610346e-01 2.505927051e+00 1.137672052e+01 -1.671438015e-01 2.888825396e+00 1.76 1.242047264e+01 3.114498261e+00 7.945152923e+00 1.242499782e+01 1.242952300e+01 3.697727791e-02 1.846657501e+00 9.984360729e+00 -5.575382206e-01 2.190198584e+00 1.78 1.095009866e+01 2.424774013e+00 6.832278259e+00 1.095454237e+01 1.095898607e+01 -3.324396192e-01 1.261756183e+00 8.733031239e+00 -8.995391146e-01 1.573516868e+00 1.80 9.628919067e+00 1.798095568e+00 5.831496330e+00 9.633281935e+00 9.637644803e+00 -6.557759705e-01 7.417201385e-01 7.604728680e+00 -1.199184970e+00 1.027938970e+00 1.82 8.438007830e+00 1.228392265e+00 4.929288694e+00 8.442290492e+00 8.446573154e+00 -9.392318094e-01 2.783576648e-01 6.583989292e+00 -1.461731094e+00 5.441048568e-01 1.84 7.361041223e+00 7.104345224e-01 4.113955698e+00 7.365244306e+00 7.369447388e+00 -1.188142941e+00 -1.353777690e-01 5.657561315e+00 -1.691743903e+00 1.139526070e-01 1.86 6.383971274e+00 2.397162040e-01 3.375365390e+00 6.388095400e+00 6.392219525e+00 -1.407089696e+00 -5.055347493e-01 4.814115322e+00 -1.893185053e+00 -2.694447669e-01 1.88 5.494735407e+00 -1.876856386e-01 2.704756622e+00 5.498781196e+00 5.502826984e+00 -1.599993621e+00 -8.372941657e-01 4.043988589e+00 -2.069486379e+00 -6.120244136e-01 1.90 4.682999839e+00 -5.752937101e-01 2.094565266e+00 4.686967905e+00 4.690935971e+00 -1.770202933e+00 -1.135083871e+00 3.338960456e+00 -2.223616243e+00 -9.188618618e-01 1.92 3.939932701e+00 -9.263059959e-01 1.538270396e+00 3.943823655e+00 3.947714610e+00 -1.920568048e+00 -1.402679620e+00 2.692055142e+00 -2.358138316e+00 -1.194284376e+00 1.94 3.258004122e+00 -1.243629011e+00 1.030258593e+00 3.261818573e+00 3.265633023e+00 -2.053508146e+00 -1.643293690e+00 2.097369092e+00 -2.475263489e+00 -1.441970833e+00 1.96 2.630810765e+00 -1.529907153e+00 5.657046763e-01 2.634549315e+00 2.638287864e+00 -2.171069571e+00 -1.859652603e+00 1.549920120e+00 -2.576895548e+00 -1.665039385e+00 1.98 2.052921624e+00 -1.787548985e+00 1.404667446e-01 2.056584873e+00 2.060248122e+00 -2.274977154e+00 -2.054075331e+00 1.045515705e+00 -2.664671424e+00 -1.866124475e+00 2.00 1.519743104e+00 -2.018750712e+00 -2.490058195e-01 1.523331648e+00 1.526920191e+00 -2.366679113e+00 -2.228558389e+00 5.806382853e-01 -2.739996513e+00 -2.047444233e+00 2.02 1.027401133e+00 -2.225517165e+00 -6.057528636e-01 1.030915563e+00 1.034429994e+00 -2.447386271e+00 -2.384827677e+00 1.523436284e-01 -2.804075640e+00 -2.210859346e+00 2.04 5.726380714e-01 -2.409680585e+00 -9.323740155e-01 5.760789768e-01 5.795198822e-01 -2.518106348e+00 -2.524374808e+00 -2.418778067e-01 -2.857940226e+00 -2.357924536e+00 2.06 1.527229358e-01 -2.572917414e+00 -1.231090255e+00 1.560909007e-01 1.594588656e-01 -2.579673818e+00 -2.648488777e+00 -6.042602818e-01 -2.902472044e+00 -2.489933380e+00 2.08 -2.346282985e-01 -2.716763512e+00 -1.503798666e+00 -2.313326933e-01 -2.280370881e-01 -2.632776405e+00 -2.758284170e+00 -9.368165631e-01 -2.938424368e+00 -2.607958096e+00 2.10 -5.913797989e-01 -2.842635010e+00 -1.752158706e+00 -5.881559763e-01 -5.849321537e-01 -2.677997384e+00 -2.854745072e+00 -1.241384074e+00 -2.966454897e+00 -2.712913031e+00 2.12 -9.193542634e-01 -2.951855291e+00 -1.977712576e+00 -9.162016501e-01 -9.130490367e-01 -2.715874982e+00 -2.938785984e+00 -1.519687898e+00 -2.987171430e+00 -2.805643795e+00 2.14 -1.220277550e+00 -3.045664992e+00 -2.181916341e+00 -1.217195577e+00 -1.214113603e+00 -2.746917189e+00 -3.011268068e+00 -1.773359024e+00 -3.001144029e+00 -2.886949514e+00 2.16 -1.495783716e+00 -3.125226805e+00 -2.366144574e+00 -1.492771815e+00 -1.489759915e+00 -2.771603379e+00 -3.073002117e+00 -2.003939223e+00 -3.008907222e+00 -2.957585296e+00 2.18 -1.747419578e+00 -3.191629989e+00 -2.531694614e+00 -1.744477189e+00 -1.741534799e+00 -2.790385773e+00 -3.124751284e+00 -2.212885605e+00 -3.010962033e+00 -3.018264453e+00 2.20 -1.976649081e+00 -3.245894629e+00 -2.679790628e+00 -1.973775643e+00 -1.970902206e+00 -2.803690835e+00 -3.167233684e+00 -2.401574963e+00 -3.007777890e+00 -3.069660634e+00 2.22 -2.184857440e+00 -3.288975666e+00 -2.811587448e+00 -2.182052400e+00 -2.179247359e+00 -2.811920600e+00 -3.201124847e+00 -2.571307903e+00 -2.999794447e+00 -3.112409841e+00 2.24 -2.373355088e+00 -3.321766693e+00 -2.928174228e+00 -2.370617892e+00 -2.367880696e+00 -2.815453935e+00 -3.227060042e+00 -2.723312760e+00 -2.987423285e+00 -3.147112353e+00 2.26 -2.543381433e+00 -3.345103551e+00 -3.030577911e+00 -2.540711534e+00 -2.538041635e+00 -2.814647742e+00 -3.245636491e+00 -2.858749331e+00 -2.971049538e+00 -3.174334560e+00 2.28 -2.696108445e+00 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