# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Sikorski-E-L-Cusentino-M-A-McCarthy-M-J-et-al--W-Zr-C # implementation = 2023--Sikorski-E-L--W-Zr-C--LAMMPS--ipr1 # composition = W # 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 2023-04-18 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 1.637714557e+04 nan nan nan nan 0.74 nan nan nan nan nan 1.300467040e+04 nan nan nan nan 0.76 nan nan nan nan nan 1.051375051e+04 nan nan 1.495864530e+04 nan 0.78 nan nan nan nan nan 8.572217675e+03 nan nan 1.206475915e+04 nan 0.80 nan nan nan nan nan 7.015016109e+03 nan nan 9.770646117e+03 nan 0.82 nan nan nan nan nan 5.766973602e+03 nan nan 7.925901217e+03 nan 0.84 nan 1.428114059e+04 nan nan nan 4.760140239e+03 1.487015171e+04 nan 6.446744892e+03 1.436771395e+04 0.86 nan 1.164763582e+04 nan nan nan 3.944096799e+03 1.212071659e+04 nan 5.255935130e+03 1.178518732e+04 0.88 nan 9.523031669e+03 nan nan nan 3.262557827e+03 9.939215732e+03 nan 4.303927088e+03 9.748785272e+03 0.90 nan 7.824900555e+03 1.673035683e+04 nan nan 2.696623346e+03 8.227461058e+03 nan 3.543635533e+03 8.063810494e+03 0.92 nan 6.441851055e+03 1.384311925e+04 nan nan 2.221760699e+03 6.850869399e+03 1.486605277e+04 2.933721552e+03 6.653867943e+03 0.94 1.462397206e+04 5.298238442e+03 1.147466843e+04 1.463784170e+04 1.463337598e+04 1.820923166e+03 5.697835391e+03 1.230818567e+04 2.440162385e+03 5.490881533e+03 0.96 1.214186455e+04 4.368343157e+03 9.497826582e+03 1.220509708e+04 1.222549990e+04 1.491670244e+03 4.723865448e+03 1.022931034e+04 2.036646958e+03 4.560565310e+03 0.98 1.012928417e+04 3.614818848e+03 7.864295774e+03 1.019264861e+04 1.022085282e+04 1.226534430e+03 3.916241736e+03 8.532333419e+03 1.705896736e+03 3.816331106e+03 1.00 8.483695892e+03 2.997552773e+03 6.559310419e+03 8.521387188e+03 8.539404302e+03 1.017338664e+03 3.254288221e+03 7.148802179e+03 1.431200585e+03 3.204033558e+03 1.02 7.149357804e+03 2.490669554e+03 5.514602574e+03 7.146452232e+03 7.149790360e+03 8.523310795e+02 2.712261962e+03 6.019781028e+03 1.199426362e+03 2.697815467e+03 1.04 6.042645834e+03 2.064325886e+03 4.649804337e+03 6.014827051e+03 6.008541254e+03 7.189883802e+02 2.263502562e+03 5.074232630e+03 9.983920633e+02 2.279903133e+03 1.06 5.106330135e+03 1.712974206e+03 3.920206368e+03 5.076523069e+03 5.064218633e+03 6.058626606e+02 1.897372759e+03 4.275313223e+03 8.252593722e+02 1.934196321e+03 1.08 4.314667504e+03 1.428635333e+03 3.315543030e+03 4.287485168e+03 4.271695164e+03 5.106196899e+02 1.599682415e+03 3.596175570e+03 6.790364482e+02 1.641984839e+03 1.10 3.636126754e+03 1.191400264e+03 2.792866762e+03 3.618067354e+03 3.604388262e+03 4.289932760e+02 1.356781241e+03 3.016463873e+03 5.562023472e+02 1.386152941e+03 1.12 3.055934443e+03 9.962876134e+02 2.340479807e+03 3.051918649e+03 3.046153958e+03 3.584888744e+02 1.152406139e+03 2.523169407e+03 4.546331255e+02 1.160065496e+03 1.14 2.567790610e+03 8.374952352e+02 1.957020488e+03 2.576321051e+03 2.578974880e+03 2.977744638e+02 9.742844881e+02 2.112010825e+03 3.694314788e+02 9.638976500e+02 1.16 2.161393786e+03 7.029948071e+02 1.640622590e+03 2.175829904e+03 2.183333804e+03 2.463495958e+02 8.179903586e+02 1.771165044e+03 2.981188343e+02 7.975407192e+02 1.18 1.814470640e+03 5.898405871e+02 1.380892921e+03 1.834346322e+03 1.844478822e+03 2.035984126e+02 6.832296513e+02 1.487943863e+03 2.394545620e+02 6.595208681e+02 1.20 1.525045901e+03 4.972353970e+02 1.162577309e+03 1.544507343e+03 1.554288749e+03 1.680847752e+02 5.691561303e+02 1.255930635e+03 1.918133315e+02 5.455049716e+02 1.22 1.290341579e+03 4.227158817e+02 9.818358288e+02 1.302592383e+03 1.309838200e+03 1.390599393e+02 4.720126366e+02 1.066400754e+03 1.531746708e+02 4.473934770e+02 1.24 1.104248630e+03 3.596024381e+02 8.318666668e+02 1.103129227e+03 1.106414842e+03 1.149754076e+02 3.901874043e+02 9.112149422e+02 1.224870457e+02 3.644951565e+02 1.26 9.459828318e+02 3.046296545e+02 7.091430611e+02 9.367216970e+02 9.363788772e+02 9.508296047e+01 3.216224877e+02 7.796051882e+02 9.841963906e+01 2.941116990e+02 1.28 8.112467712e+02 2.574561468e+02 6.119011537e+02 7.993597139e+02 7.960190339e+02 7.910202677e+01 2.646667253e+02 6.688765232e+02 7.956521666e+01 2.357563056e+02 1.30 6.969849633e+02 2.176329555e+02 5.353031310e+02 6.860328142e+02 6.808729369e+02 6.664027282e+01 2.176478816e+02 5.753017517e+02 6.511951436e+01 1.886621735e+02 1.32 5.992123918e+02 1.843177185e+02 4.693915540e+02 5.915246820e+02 5.857464517e+02 5.686322209e+01 1.778233474e+02 4.968082035e+02 5.416267556e+01 1.515365323e+02 1.34 5.172836467e+02 1.560027640e+02 4.091633614e+02 5.120745968e+02 5.061240730e+02 4.906405191e+01 1.447399133e+02 4.297244974e+02 4.573993250e+01 1.232193109e+02 1.36 4.477404381e+02 1.313094340e+02 3.549099015e+02 4.446341689e+02 4.391826801e+02 4.296175535e+01 1.181105551e+02 3.714598935e+02 3.947188833e+01 1.015488991e+02 1.38 3.878644246e+02 1.100568268e+02 3.059880158e+02 3.869368856e+02 3.826804259e+02 3.808045032e+01 9.730985751e+01 3.207209335e+02 3.488936126e+01 8.477228371e+01 1.40 3.366512144e+02 9.215592964e+01 2.618385715e+02 3.371146948e+02 3.345038562e+02 3.396285254e+01 8.125119998e+01 2.768756940e+02 3.128784063e+01 7.191418985e+01 1.42 2.921081802e+02 7.738747045e+01 2.225622949e+02 2.930289435e+02 2.923280124e+02 3.032864117e+01 6.866819423e+01 2.383849007e+02 2.818099149e+01 6.183097497e+01 1.44 2.522405122e+02 6.553007409e+01 1.883674432e+02 2.536331723e+02 2.547825808e+02 2.712442146e+01 5.892170866e+01 2.041717256e+02 2.539795132e+01 5.352303713e+01 1.46 2.171386401e+02 5.602138424e+01 1.592669144e+02 2.183350861e+02 2.204610414e+02 2.433987222e+01 5.116930665e+01 1.739339262e+02 2.295005597e+01 4.689678727e+01 1.48 1.867929075e+02 4.820433736e+01 1.350643930e+02 1.873216122e+02 1.897399803e+02 2.194792826e+01 4.492018071e+01 1.475544553e+02 2.084150173e+01 4.187414142e+01 1.50 1.598963913e+02 4.174218851e+01 1.145666549e+02 1.600811309e+02 1.625485949e+02 1.985097599e+01 3.994254278e+01 1.242208080e+02 1.902738508e+01 3.781571914e+01 1.52 1.353954847e+02 3.643016261e+01 9.675481228e+01 1.361073372e+02 1.386833731e+02 1.796882039e+01 3.590881392e+01 1.036462462e+02 1.741777735e+01 3.410999135e+01 1.54 1.136031557e+02 3.218688030e+01 8.162216646e+01 1.154645774e+02 1.182275647e+02 1.629390150e+01 3.259496236e+01 8.594687626e+01 1.598094253e+01 3.077236977e+01 1.56 9.467868521e+01 2.892080113e+01 6.907770328e+01 9.773015714e+01 1.007171413e+02 1.481871976e+01 2.976243208e+01 7.110149018e+01 1.464738222e+01 2.783035157e+01 1.58 7.861068761e+01 2.651028932e+01 5.886749105e+01 8.256851022e+01 8.577401288e+01 1.352804934e+01 2.712062518e+01 5.897001987e+01 1.339274480e+01 2.527716964e+01 1.60 6.514954124e+01 2.468279180e+01 5.023543168e+01 6.978380679e+01 7.322966356e+01 1.229919118e+01 2.455915674e+01 4.928339386e+01 1.220637726e+01 2.296479113e+01 1.62 5.415373059e+01 2.336437676e+01 4.303780129e+01 5.921137551e+01 6.285301687e+01 1.110168156e+01 2.213664610e+01 4.184906521e+01 1.108049942e+01 2.093559854e+01 1.64 4.546401840e+01 2.241051858e+01 3.718629372e+01 5.067089807e+01 5.438965930e+01 9.932472873e+00 1.989901066e+01 3.621485503e+01 1.001086922e+01 1.922125310e+01 1.66 3.891595271e+01 2.160741095e+01 3.254242980e+01 4.390100571e+01 4.751867672e+01 8.794846946e+00 1.784913129e+01 3.209631586e+01 8.984952053e+00 1.780409250e+01 1.68 3.437753227e+01 2.072491583e+01 2.895396740e+01 3.868546885e+01 4.198788810e+01 7.697414207e+00 1.603385913e+01 2.903307167e+01 7.990093560e+00 1.663006494e+01 1.70 3.104198127e+01 1.976620640e+01 2.629744490e+01 3.449262436e+01 3.736698328e+01 6.653167769e+00 1.447971080e+01 2.656892254e+01 7.016994886e+00 1.562794637e+01 1.72 2.827302659e+01 1.877786925e+01 2.450731757e+01 3.094476635e+01 3.338802836e+01 5.678788289e+00 1.318335573e+01 2.455528573e+01 6.081147934e+00 1.472755372e+01 1.74 2.598514387e+01 1.780298377e+01 2.334048156e+01 2.795280004e+01 2.993057145e+01 4.794021539e+00 1.210685129e+01 2.291950025e+01 5.184751136e+00 1.387206377e+01 1.76 2.410397762e+01 1.687254336e+01 2.255545588e+01 2.543571131e+01 2.689274345e+01 4.020712734e+00 1.118438976e+01 2.159869519e+01 4.332360296e+00 1.302292238e+01 1.78 2.256506194e+01 1.600106899e+01 2.198978504e+01 2.334013202e+01 2.427241895e+01 3.348673694e+00 1.033533215e+01 2.053587009e+01 3.528383063e+00 1.215880089e+01 1.80 2.131231897e+01 1.518633401e+01 2.128611471e+01 2.156944957e+01 2.201896379e+01 2.714296521e+00 9.506201920e+00 1.959413616e+01 2.773129999e+00 1.127171403e+01 1.82 2.028806672e+01 1.441242054e+01 2.040527865e+01 2.010217085e+01 2.014439173e+01 2.116718028e+00 8.658482375e+00 1.870886990e+01 2.065542955e+00 1.036141905e+01 1.84 1.935655558e+01 1.365490822e+01 1.934745784e+01 1.884983139e+01 1.858328341e+01 1.557511122e+00 7.765207597e+00 1.787265864e+01 1.401379012e+00 9.417347658e+00 1.86 1.847797257e+01 1.288691051e+01 1.813481589e+01 1.778201255e+01 1.731547457e+01 1.037085261e+00 6.817767608e+00 1.707851065e+01 7.792456905e-01 8.457768292e+00 1.88 1.764669461e+01 1.208486749e+01 1.680577408e+01 1.686296379e+01 1.628425353e+01 5.541854647e-01 5.826309112e+00 1.631780397e+01 1.957875428e-01 7.503540798e+00 1.90 1.685641884e+01 1.123265106e+01 1.540876244e+01 1.602029517e+01 1.535907006e+01 1.057359872e-01 4.814660576e+00 1.555236964e+01 -3.472312071e-01 6.567760233e+00 1.92 1.609849990e+01 1.031809756e+01 1.399584034e+01 1.524088291e+01 1.453018968e+01 -3.129584825e-01 3.812275267e+00 1.473656071e+01 -8.532128876e-01 5.656232888e+00 1.94 1.536169251e+01 9.349359389e+00 1.260029237e+01 1.451292699e+01 1.379019027e+01 -7.233282612e-01 2.845931322e+00 1.387908391e+01 -1.327880150e+00 4.770181117e+00 1.96 1.463304663e+01 8.330592724e+00 1.124912178e+01 1.382317195e+01 1.312731476e+01 -1.153771525e+00 1.934280979e+00 1.298669642e+01 -1.770991030e+00 3.910584522e+00 1.98 1.389977261e+01 7.276272424e+00 9.991895965e+00 1.315822640e+01 1.252668728e+01 -1.600232746e+00 1.092190575e+00 1.206281345e+01 -2.182372853e+00 3.083118259e+00 2.00 1.311721502e+01 6.209287558e+00 8.858259979e+00 1.247857801e+01 1.195181847e+01 -2.055657189e+00 3.239250703e-01 1.108037371e+01 -2.562694045e+00 2.298593299e+00 2.02 1.220052127e+01 5.143480248e+00 7.856822160e+00 1.171266603e+01 1.134310146e+01 -2.511561024e+00 -3.751110677e-01 1.003411821e+01 -2.913902833e+00 1.557222423e+00 2.04 1.118477645e+01 4.092396153e+00 6.977912764e+00 1.088504342e+01 1.071150979e+01 -2.959111890e+00 -1.010508259e+00 8.957726702e+00 -3.251633610e+00 8.591296751e-01 2.06 1.011031305e+01 3.064541116e+00 6.198613270e+00 1.002297427e+01 1.006810394e+01 -3.390099394e+00 -1.586326347e+00 7.880792729e+00 -3.579774090e+00 2.044822308e-01 2.08 9.012866626e+00 2.064748888e+00 5.488830283e+00 9.148446108e+00 9.418482556e+00 -3.797692705e+00 -2.106194098e+00 6.826224521e+00 -3.899594101e+00 -4.068845539e-01 2.10 7.921953242e+00 1.096249248e+00 4.817230154e+00 8.277205616e+00 8.762808183e+00 -4.176921423e+00 -2.575501487e+00 5.810308829e+00 -4.211551309e+00 -9.754693644e-01 2.12 6.860164743e+00 1.624489293e-01 4.156106402e+00 7.418843139e+00 8.096847779e+00 -4.524859048e+00 -2.997486212e+00 4.843359462e+00 -4.515361608e+00 -1.502081553e+00 2.14 5.843248126e+00 -7.319901167e-01 3.484631937e+00 6.577686656e+00 7.413687639e+00 -4.840528699e+00 -3.375103185e+00 3.930722434e+00 -4.810089923e+00 -1.987781716e+00 2.16 4.880775462e+00 -1.580960536e+00 2.790353864e+00 5.754200182e+00 6.705732441e+00 -5.124583191e+00 -3.715649476e+00 3.073611893e+00 -5.094256474e+00 -2.433788718e+00 2.18 3.977186071e+00 -2.377543691e+00 2.069136622e+00 4.946572716e+00 5.966618929e+00 -5.378832941e+00 -4.026537239e+00 2.265795295e+00 -5.365954570e+00 -2.841366402e+00 2.20 3.132990876e+00 -3.115197177e+00 1.323994225e+00 4.152223344e+00 5.192751636e+00 -5.605704526e+00 -4.313996995e+00 1.501846926e+00 -5.622976799e+00 -3.211709737e+00 2.22 2.345963030e+00 -3.789103763e+00 5.633514810e-01 3.369021329e+00 4.384278308e+00 -5.807711066e+00 -4.582828387e+00 7.753703354e-01 -5.862946956e+00 -3.545851590e+00 2.24 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