# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Starikov-S-Grigorev-P-Olsson-P-A-T--W-Mo-Nb # implementation = 2024--Starikov-S--W-Mo-Nb--LAMMPS--ipr1 # composition = MoNb3 # 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 2024-01-04 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 2.193730282e+03 nan nan 0.98 1.947866519e+03 nan nan 1.00 1.732269802e+03 nan nan 1.02 1.542973594e+03 nan nan 1.04 1.376698002e+03 nan nan 1.06 1.230641782e+03 2.010578967e+03 nan 1.08 1.102426064e+03 1.803435533e+03 2.122047975e+03 1.10 9.896791431e+02 1.620245432e+03 1.906753383e+03 1.12 8.900653303e+02 1.457797696e+03 1.715135882e+03 1.14 8.022032525e+02 1.313334929e+03 1.544411413e+03 1.16 7.250568366e+02 1.184749176e+03 1.392346379e+03 1.18 6.570286348e+02 1.070159452e+03 1.257354314e+03 1.20 5.967385293e+02 9.680513052e+02 1.137647107e+03 1.22 5.436239280e+02 8.773256703e+02 1.031929340e+03 1.24 4.969505310e+02 7.967636293e+02 9.375746857e+02 1.26 4.557479106e+02 7.252714792e+02 8.532889421e+02 1.28 4.192809145e+02 6.618280115e+02 7.778543405e+02 1.30 3.870223068e+02 6.053222878e+02 7.104056679e+02 1.32 3.584533132e+02 5.550195140e+02 6.500663878e+02 1.34 3.332164265e+02 5.102457646e+02 5.962677780e+02 1.36 3.109862146e+02 4.703142086e+02 5.482201876e+02 1.38 2.912787981e+02 4.347204452e+02 5.052220060e+02 1.40 2.743069412e+02 4.030126076e+02 4.667755508e+02 1.42 2.588935048e+02 3.746660168e+02 4.324182662e+02 1.44 2.453858437e+02 3.493586548e+02 4.017127671e+02 1.46 2.334562250e+02 3.268048648e+02 3.742351101e+02 1.48 2.228644106e+02 3.068442392e+02 3.496508763e+02 1.50 2.134911734e+02 2.888664800e+02 3.276380285e+02 1.52 2.053109004e+02 2.727720470e+02 3.079825348e+02 1.54 1.981657434e+02 2.584315339e+02 2.904366978e+02 1.56 1.918846625e+02 2.457010475e+02 2.747792584e+02 1.58 1.863535034e+02 2.344075443e+02 2.607721605e+02 1.60 1.814583952e+02 2.243393572e+02 2.481650574e+02 1.62 1.771685790e+02 2.153307480e+02 2.368305466e+02 1.64 1.734410475e+02 2.072859886e+02 2.266887929e+02 1.66 1.702173232e+02 2.000976670e+02 2.176778138e+02 1.68 1.674315617e+02 1.936698892e+02 2.096441920e+02 1.70 1.649763914e+02 1.879985700e+02 2.024186097e+02 1.72 1.628225667e+02 1.833447303e+02 1.963725678e+02 1.74 1.607589901e+02 1.790055672e+02 1.905590899e+02 1.76 1.588990003e+02 1.752947083e+02 1.853671061e+02 1.78 1.572459249e+02 1.720516466e+02 1.807709280e+02 1.80 1.556827019e+02 1.691872356e+02 1.767644153e+02 1.82 1.543745693e+02 1.666794678e+02 1.732582500e+02 1.84 1.532940098e+02 1.645199501e+02 1.701322184e+02 1.86 1.523677163e+02 1.626456262e+02 1.673149900e+02 1.88 1.515914049e+02 1.609759893e+02 1.648076559e+02 1.90 1.509320823e+02 1.594586098e+02 1.626158506e+02 1.92 1.503731409e+02 1.580675585e+02 1.606786790e+02 1.94 1.498965127e+02 1.567854602e+02 1.589495371e+02 1.96 1.494520434e+02 1.556085022e+02 1.574276926e+02 1.98 1.490150560e+02 1.545414236e+02 1.561324131e+02 2.00 1.485908123e+02 1.535981500e+02 1.550481023e+02 2.02 1.481889918e+02 1.526990713e+02 1.540342073e+02 2.04 1.477899296e+02 1.519442160e+02 1.532454314e+02 2.06 1.474057641e+02 1.512607711e+02 1.525719909e+02 2.08 1.423087381e+02 1.506392878e+02 1.519955103e+02 2.10 1.006574577e+02 1.500951512e+02 1.515337224e+02 2.12 6.410747020e+01 1.496236431e+02 1.511657514e+02 2.14 3.812771601e+01 1.491880407e+02 1.508485731e+02 2.16 2.078915726e+01 1.487509193e+02 1.505244765e+02 2.18 9.979200215e+00 1.483053151e+02 1.501627022e+02 2.20 3.385270370e+00 1.405632760e+02 1.497589672e+02 2.22 -7.820714572e-01 1.328098770e+02 1.493219578e+02 2.24 -3.209746671e+00 1.274755969e+02 1.488738690e+02 2.26 -4.510973546e+00 1.103532369e+02 1.484328224e+02 2.28 -5.169179308e+00 9.409477421e+01 1.479992089e+02 2.30 -5.531944730e+00 8.020870065e+01 1.390360490e+02 2.32 -5.788449797e+00 6.675888369e+01 9.000939759e+01 2.34 -6.000719994e+00 5.283956167e+01 6.048256387e+01 2.36 -6.221624075e+00 3.847936944e+01 4.429522259e+01 2.38 -6.418483284e+00 2.492776887e+01 3.362639781e+01 2.40 -6.594187720e+00 1.381189027e+01 2.585945596e+01 2.42 -6.760903786e+00 5.424226403e+00 1.950279540e+01 2.44 -6.896665283e+00 -1.592527529e-01 1.394199089e+01 2.46 -7.004997207e+00 -3.193416687e+00 9.133909590e+00 2.48 -7.102296751e+00 -4.632990588e+00 5.058888984e+00 2.50 -7.194403647e+00 -5.290490571e+00 1.731063419e+00 2.52 -7.277360955e+00 -5.613314639e+00 -8.074664252e-01 2.54 -7.340659014e+00 -5.860041000e+00 -2.593833535e+00 2.56 -7.375898638e+00 -6.107980973e+00 -3.808355402e+00 2.58 -7.400467014e+00 -6.330907333e+00 -4.590767030e+00 2.60 -7.393506633e+00 -6.530982895e+00 -5.092793889e+00 2.62 -7.371958467e+00 -6.702586076e+00 -5.460322224e+00 2.64 -7.338415207e+00 -6.854651248e+00 -5.762752702e+00 2.66 -7.279008308e+00 -6.994301477e+00 -6.016167648e+00 2.68 -7.203229500e+00 -7.116023710e+00 -6.212728412e+00 2.70 -7.141872569e+00 -7.220779198e+00 -6.344192222e+00 2.72 -7.110341111e+00 -7.308152286e+00 -6.453737691e+00 2.74 -7.083301758e+00 -7.375965361e+00 -6.592112731e+00 2.76 -7.056924364e+00 -7.424430673e+00 -6.710038741e+00 2.78 -7.022388229e+00 -7.456417366e+00 -6.775467939e+00 2.80 -6.975443349e+00 -7.475942521e+00 -6.848011436e+00 2.82 -6.918171218e+00 -7.485463764e+00 -6.906587475e+00 2.84 -6.853105399e+00 -7.486063657e+00 -6.962302889e+00 2.86 -6.784388046e+00 -7.477772856e+00 -6.977457926e+00 2.88 -6.714039300e+00 -7.459683062e+00 -6.988400911e+00 2.90 -6.644213946e+00 -7.430670601e+00 -6.996561625e+00 2.92 -6.577520373e+00 -7.392749673e+00 -7.005189960e+00 2.94 -6.511662156e+00 -7.346321321e+00 -7.016151298e+00 2.96 -6.443669212e+00 -7.291283612e+00 -7.024716473e+00 2.98 -6.370269005e+00 -7.229307876e+00 -7.027825327e+00 3.00 -6.289921137e+00 -7.164804826e+00 -7.024378650e+00 3.02 -6.199764979e+00 -7.101972726e+00 -7.013742739e+00 3.04 -6.097838898e+00 -7.043344441e+00 -6.994252244e+00 3.06 -5.988924592e+00 -6.984967915e+00 -6.965627894e+00 3.08 -5.880222946e+00 -6.920254288e+00 -6.931071224e+00 3.10 -5.779086282e+00 -6.845582567e+00 -6.895715187e+00 3.12 -5.685322019e+00 -6.752397205e+00 -6.854336140e+00 3.14 -5.588072201e+00 -6.641785209e+00 -6.802255337e+00 3.16 -5.478242004e+00 -6.521535277e+00 -6.742783941e+00 3.18 -5.345755069e+00 -6.398520104e+00 -6.678988229e+00 3.20 -5.186815409e+00 -6.283969707e+00 -6.613414736e+00 3.22 -5.005730926e+00 -6.191559591e+00 -6.548974173e+00 3.24 -4.813931972e+00 -6.133376988e+00 -6.489572247e+00 3.26 -4.626305916e+00 -6.090133261e+00 -6.439085872e+00 3.28 -4.452957853e+00 -6.045256197e+00 -6.397612455e+00 3.30 -4.300974101e+00 -5.994261627e+00 -6.363365830e+00 3.32 -4.176028098e+00 -5.934519268e+00 -6.334883357e+00 3.34 -4.071204798e+00 -5.864211960e+00 -6.310775930e+00 3.36 -3.975442051e+00 -5.781763010e+00 -6.291651880e+00 3.38 -3.877975534e+00 -5.685809267e+00 -6.275103470e+00 3.40 -3.773675272e+00 -5.575381274e+00 -6.248861600e+00 3.42 -3.669848847e+00 -5.450757891e+00 -6.203508689e+00 3.44 -3.587360927e+00 -5.314889629e+00 -6.134260823e+00 3.46 -3.497446007e+00 -5.167450229e+00 -6.043320688e+00 3.48 -3.384156860e+00 -5.012087771e+00 -5.934549261e+00 3.50 -3.259348396e+00 -4.865562632e+00 -5.812112672e+00 3.52 -3.123679544e+00 -4.742172097e+00 -5.683120401e+00 3.54 -2.984539112e+00 -4.645918195e+00 -5.553628632e+00 3.56 -2.851792060e+00 -4.558949493e+00 -5.430798826e+00 3.58 -2.735556747e+00 -4.484631393e+00 -5.328866007e+00 3.60 -2.637024575e+00 -4.422917150e+00 -5.239539365e+00 3.62 -2.556381440e+00 -4.368197446e+00 -5.154651788e+00 3.64 -2.498148936e+00 -4.315040315e+00 -5.077606955e+00 3.66 -2.461503610e+00 -4.261977451e+00 -5.011213776e+00 3.68 -2.442422508e+00 -4.208771744e+00 -4.954598354e+00 3.70 -2.436205668e+00 -4.153427515e+00 -4.903916015e+00 3.72 -2.438128902e+00 -4.093938557e+00 -4.854965836e+00 3.74 -2.443404331e+00 -4.030521286e+00 -4.803460749e+00 3.76 -2.447535589e+00 -3.965896054e+00 -4.745124345e+00 3.78 -2.448122641e+00 -3.902923370e+00 -4.675469536e+00 3.80 -2.443611291e+00 -3.844200036e+00 -4.590643632e+00 3.82 -2.432755271e+00 -3.778527757e+00 -4.491356565e+00 3.84 -2.414313106e+00 -3.700526799e+00 -4.384847419e+00 3.86 -2.386849561e+00 -3.609857769e+00 -4.262404689e+00 3.88 -2.349599880e+00 -3.506069938e+00 -4.105345200e+00 3.90 -2.303333766e+00 -3.388530995e+00 -3.928866514e+00 3.92 -2.249008181e+00 -3.256423940e+00 -3.731878488e+00 3.94 -2.188226764e+00 -3.110204572e+00 -3.515114878e+00 3.96 -2.124203716e+00 -2.953760596e+00 -3.284248812e+00 3.98 -2.060653494e+00 -2.791737078e+00 -3.046121843e+00 4.00 -1.999164761e+00 -2.629087413e+00 -2.808327094e+00 4.02 -1.940456421e+00 -2.471288242e+00 -2.579633100e+00 4.04 -1.885466096e+00 -2.324787877e+00 -2.370878433e+00 4.06 -1.835170706e+00 -2.197090104e+00 -2.195305550e+00 4.08 -1.788767313e+00 -2.091298983e+00 -2.060461470e+00 4.10 -1.744508543e+00 -2.004647492e+00 -1.965498153e+00 4.12 -1.702612046e+00 -1.934854224e+00 -1.907315985e+00 4.14 -1.663413458e+00 -1.880239137e+00 -1.878808966e+00 4.16 -1.627332348e+00 -1.838640880e+00 -1.870893452e+00 4.18 -1.594925545e+00 -1.807487591e+00 -1.873615970e+00 4.20 -1.566596031e+00 -1.784340496e+00 -1.877230051e+00 4.22 -1.541330791e+00 -1.769618788e+00 -1.877720462e+00 4.24 -1.517655201e+00 -1.762769320e+00 -1.875393736e+00 4.26 -1.495258356e+00 -1.761830111e+00 -1.870786397e+00 4.28 -1.474221812e+00 -1.764758840e+00 -1.864454913e+00 4.30 -1.454589313e+00 -1.769470938e+00 -1.857085549e+00 4.32 -1.437183612e+00 -1.773856103e+00 -1.850501578e+00 4.34 -1.424038078e+00 -1.776232951e+00 -1.847127408e+00 4.36 -1.416938595e+00 -1.777065484e+00 -1.849478323e+00 4.38 -1.415046558e+00 -1.777478793e+00 -1.860105645e+00 4.40 -1.416510094e+00 -1.778613741e+00 -1.876685130e+00 4.42 -1.419451398e+00 -1.781622283e+00 -1.893226816e+00 4.44 -1.421837322e+00 -1.787655137e+00 -1.909447042e+00 4.46 -1.421577920e+00 -1.797295767e+00 -1.925107588e+00 4.48 -1.416831645e+00 -1.809550180e+00 -1.939878143e+00 4.50 -1.407751931e+00 -1.823052575e+00 -1.953274278e+00 4.52 -1.395285033e+00 -1.836436640e+00 -1.964810417e+00 4.54 -1.380286084e+00 -1.848356377e+00 -1.974014043e+00 4.56 -1.363490039e+00 -1.857490115e+00 -1.980419146e+00 4.58 -1.345626265e+00 -1.862885343e+00 -1.983557587e+00 4.60 -1.327218181e+00 -1.864157263e+00 -1.982935897e+00 4.62 -1.307473647e+00 -1.860875094e+00 -1.977881186e+00 4.64 -1.285414576e+00 -1.852546450e+00 -1.967602581e+00 4.66 -1.262144426e+00 -1.838657738e+00 -1.951272278e+00 4.68 -1.239694056e+00 -1.818663206e+00 -1.928014753e+00 4.70 -1.220358805e+00 -1.791979291e+00 -1.896893603e+00 4.72 -1.206704215e+00 -1.757972191e+00 -1.856893132e+00 4.74 -1.201679717e+00 -1.716299439e+00 -1.807437610e+00 4.76 -1.205576361e+00 -1.668345912e+00 -1.750528123e+00 4.78 -1.214533819e+00 -1.616095379e+00 -1.689082435e+00 4.80 -1.224382324e+00 -1.561660089e+00 -1.626217738e+00 4.82 -1.230995836e+00 -1.507469551e+00 -1.565313154e+00 4.84 -1.230335669e+00 -1.456260441e+00 -1.510053137e+00 4.86 -1.219441911e+00 -1.411005156e+00 -1.464416799e+00 4.88 -1.199188539e+00 -1.373563282e+00 -1.430672101e+00 4.90 -1.171046179e+00 -1.343008472e+00 -1.406942796e+00 4.92 -1.136360810e+00 -1.317929509e+00 -1.390599536e+00 4.94 -1.096514841e+00 -1.296999648e+00 -1.378838381e+00 4.96 -1.053095639e+00 -1.278933204e+00 -1.368736221e+00 4.98 -1.008218395e+00 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