# 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 = WZr3 # 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 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 1.854481279e+03 nan nan 0.94 1.568824326e+03 nan nan 0.96 1.325029476e+03 nan nan 0.98 1.119545566e+03 nan nan 1.00 9.313026774e+02 nan nan 1.02 7.630437862e+02 1.627475712e+03 nan 1.04 6.089701105e+02 1.380743702e+03 1.794579754e+03 1.06 4.815537813e+02 1.161828614e+03 1.512967116e+03 1.08 3.804285865e+02 9.722225822e+02 1.263638621e+03 1.10 3.039462864e+02 8.119698168e+02 1.044956065e+03 1.12 2.455375734e+02 6.735401422e+02 8.680280990e+02 1.14 2.010772067e+02 5.501655315e+02 7.176942050e+02 1.16 1.684449524e+02 4.479804195e+02 5.916943055e+02 1.18 1.436204812e+02 3.706212134e+02 4.905267345e+02 1.20 1.228064813e+02 3.122064783e+02 4.098087086e+02 1.22 1.041827349e+02 2.638590957e+02 3.453207117e+02 1.24 8.875612930e+01 2.233503195e+02 2.931109466e+02 1.26 7.681431147e+01 1.880976566e+02 2.525312721e+02 1.28 6.710301311e+01 1.600808709e+02 2.185071933e+02 1.30 5.909260455e+01 1.357858818e+02 1.894506877e+02 1.32 5.271989095e+01 1.132564976e+02 1.644419857e+02 1.34 4.826525263e+01 9.415001520e+01 1.446455506e+02 1.36 4.441628806e+01 7.918507097e+01 1.296954369e+02 1.38 4.021367846e+01 6.853856132e+01 1.159652230e+02 1.40 3.617907108e+01 6.147256680e+01 1.020727162e+02 1.42 3.275554708e+01 5.648542654e+01 8.887911661e+01 1.44 3.035492390e+01 5.224259572e+01 7.707650870e+01 1.46 2.861924292e+01 4.802143033e+01 6.743959986e+01 1.48 2.662186789e+01 4.356475637e+01 5.967915561e+01 1.50 2.434863767e+01 3.933108049e+01 5.185057609e+01 1.52 2.205348226e+01 3.577314336e+01 4.452730804e+01 1.54 1.989591332e+01 3.312643336e+01 3.805195369e+01 1.56 1.789455311e+01 3.104954442e+01 3.220551997e+01 1.58 1.599059827e+01 2.889433502e+01 2.733442496e+01 1.60 1.412847327e+01 2.671603727e+01 2.360750246e+01 1.62 1.236511663e+01 2.473190879e+01 2.083658981e+01 1.64 1.076011504e+01 2.268955470e+01 1.872713879e+01 1.66 9.396477039e+00 2.030569112e+01 1.703058138e+01 1.68 8.301866170e+00 1.778388798e+01 1.580571947e+01 1.70 7.458704301e+00 1.530721010e+01 1.479806683e+01 1.72 6.819123872e+00 1.302121973e+01 1.401334494e+01 1.74 6.291464460e+00 1.102450036e+01 1.349300930e+01 1.76 5.841857527e+00 9.366033266e+00 1.323678984e+01 1.78 5.450164363e+00 8.000298702e+00 1.312989132e+01 1.80 5.097428275e+00 6.867536986e+00 1.303493333e+01 1.82 4.758921682e+00 5.982016744e+00 1.296492115e+01 1.84 4.378857864e+00 5.328715432e+00 1.290667954e+01 1.86 3.970501066e+00 4.880663688e+00 1.271877830e+01 1.88 3.551106052e+00 4.610159508e+00 1.232536503e+01 1.90 3.125228969e+00 4.455586258e+00 1.175080111e+01 1.92 2.703681104e+00 4.371063556e+00 1.103931711e+01 1.94 2.293647707e+00 4.340286525e+00 1.023401478e+01 1.96 1.875572844e+00 4.282980285e+00 9.374418020e+00 1.98 1.443168493e+00 4.177470387e+00 8.498635974e+00 2.00 9.950640919e-01 4.023847455e+00 7.645591312e+00 2.02 5.306977761e-01 3.827275535e+00 6.806570876e+00 2.04 5.026631369e-02 3.597930271e+00 5.978019868e+00 2.06 -4.453976088e-01 3.340642372e+00 5.185140750e+00 2.08 -9.549979685e-01 3.029930487e+00 4.446357413e+00 2.10 -1.476956924e+00 2.669557391e+00 3.773808523e+00 2.12 -2.009556000e+00 2.248795815e+00 3.174389762e+00 2.14 -2.558655330e+00 1.752237865e+00 2.650935940e+00 2.16 -3.132076388e+00 1.191934668e+00 2.203173466e+00 2.18 -3.721733079e+00 5.831346324e-01 1.814412933e+00 2.20 -4.318984852e+00 -5.782686345e-02 1.437937662e+00 2.22 -4.915492161e+00 -7.152669320e-01 1.053042778e+00 2.24 -5.503795558e+00 -1.375410324e+00 6.509516045e-01 2.26 -6.077863764e+00 -2.027096715e+00 2.254335600e-01 2.28 -6.633825581e+00 -2.661970975e+00 -2.238131742e-01 2.30 -7.165027053e+00 -3.275184689e+00 -6.953093860e-01 2.32 -7.665254295e+00 -3.866642959e+00 -1.186244087e+00 2.34 -8.130030181e+00 -4.431621804e+00 -1.692913553e+00 2.36 -8.556509825e+00 -4.966089431e+00 -2.211105599e+00 2.38 -8.942212038e+00 -5.467350782e+00 -2.743152255e+00 2.40 -9.283562370e+00 -5.933819950e+00 -3.295610593e+00 2.42 -9.580097599e+00 -6.364852813e+00 -3.856258215e+00 2.44 -9.833198276e+00 -6.760933770e+00 -4.412784469e+00 2.46 -1.004562776e+01 -7.125481830e+00 -4.954358507e+00 2.48 -1.022107513e+01 -7.460100085e+00 -5.472233829e+00 2.50 -1.036369745e+01 -7.766363467e+00 -5.960044769e+00 2.52 -1.047772146e+01 -8.046522599e+00 -6.413824346e+00 2.54 -1.056714975e+01 -8.303421876e+00 -6.831798057e+00 2.56 -1.063559500e+01 -8.537541025e+00 -7.214022459e+00 2.58 -1.068639009e+01 -8.748777513e+00 -7.561940609e+00 2.60 -1.072242979e+01 -8.939885649e+00 -7.877920169e+00 2.62 -1.074590698e+01 -9.113831966e+00 -8.164826707e+00 2.64 -1.075900319e+01 -9.273626572e+00 -8.425667529e+00 2.66 -1.076295602e+01 -9.421136097e+00 -8.661624201e+00 2.68 -1.075803599e+01 -9.557064118e+00 -8.871466350e+00 2.70 -1.074675394e+01 -9.683829506e+00 -9.056924563e+00 2.72 -1.072950595e+01 -9.803541447e+00 -9.220102529e+00 2.74 -1.070711094e+01 -9.917728085e+00 -9.363284307e+00 2.76 -1.068195502e+01 -1.002721502e+01 -9.488842886e+00 2.78 -1.065631118e+01 -1.013023022e+01 -9.599168149e+00 2.80 -1.063214752e+01 -1.022427335e+01 -9.696608360e+00 2.82 -1.061091942e+01 -1.030948848e+01 -9.782709472e+00 2.84 -1.059107698e+01 -1.038590871e+01 -9.856489634e+00 2.86 -1.056592198e+01 -1.045346979e+01 -9.919578351e+00 2.88 -1.053507643e+01 -1.051203860e+01 -9.973873852e+00 2.90 -1.049854266e+01 -1.056144631e+01 -1.002115550e+01 2.92 -1.045623788e+01 -1.060152451e+01 -1.006306324e+01 2.94 -1.040799756e+01 -1.063214247e+01 -1.010108294e+01 2.96 -1.035358153e+01 -1.065324301e+01 -1.013653335e+01 2.98 -1.029268295e+01 -1.066487454e+01 -1.017055134e+01 3.00 -1.022493997e+01 -1.066721633e+01 -1.020407304e+01 3.02 -1.014995016e+01 -1.066059466e+01 -1.023780985e+01 3.04 -1.006728733e+01 -1.064548764e+01 -1.027222005e+01 3.06 -9.976520362e+00 -1.062251729e+01 -1.030712329e+01 3.08 -9.877233500e+00 -1.059242827e+01 -1.033867939e+01 3.10 -9.769047535e+00 -1.055605374e+01 -1.036589159e+01 3.12 -9.651640974e+00 -1.051427009e+01 -1.038872952e+01 3.14 -9.524770457e+00 -1.046794309e+01 -1.040706921e+01 3.16 -9.388289492e+00 -1.041786934e+01 -1.042058974e+01 3.18 -9.242164671e+00 -1.036471726e+01 -1.042889496e+01 3.20 -9.086488533e+00 -1.030897234e+01 -1.043167596e+01 3.22 -8.921488376e+00 -1.025089144e+01 -1.042861615e+01 3.24 -8.747530461e+00 -1.019044744e+01 -1.041941098e+01 3.26 -8.565119216e+00 -1.012523084e+01 -1.040378566e+01 3.28 -8.374891300e+00 -1.005383482e+01 -1.038151039e+01 3.30 -8.177604591e+00 -9.976400904e+00 -1.035241218e+01 3.32 -7.974122418e+00 -9.893045247e+00 -1.031638289e+01 3.34 -7.765393593e+00 -9.803857037e+00 -1.027338324e+01 3.36 -7.552429002e+00 -9.708898790e+00 -1.022344272e+01 3.38 -7.336275712e+00 -9.608208567e+00 -1.016665553e+01 3.40 -7.117989664e+00 -9.501803948e+00 -1.010317303e+01 3.42 -6.898608136e+00 -9.389687559e+00 -1.003319310e+01 3.44 -6.679123147e+00 -9.271853873e+00 -9.956947191e+00 3.46 -6.460456973e+00 -9.148296956e+00 -9.874685936e+00 3.48 -6.243440813e+00 -9.019018781e+00 -9.786664067e+00 3.50 -6.028797518e+00 -8.884037730e+00 -9.693125678e+00 3.52 -5.817129065e+00 -8.743396875e+00 -9.594290675e+00 3.54 -5.608909264e+00 -8.597171650e+00 -9.490343286e+00 3.56 -5.404481862e+00 -8.445476570e+00 -9.381423346e+00 3.58 -5.204064018e+00 -8.288470666e+00 -9.267620984e+00 3.60 -5.007754782e+00 -8.126361393e+00 -9.148975139e+00 3.62 -4.815548038e+00 -7.959406813e+00 -9.025476127e+00 3.64 -4.627349129e+00 -7.787915958e+00 -8.897072290e+00 3.66 -4.442994226e+00 -7.612247318e+00 -8.763680516e+00 3.68 -4.262271428e+00 -7.432805532e+00 -8.625200194e+00 3.70 -4.084942489e+00 -7.250036399e+00 -8.481529983e+00 3.72 -3.910764136e+00 -7.064420409e+00 -8.332586554e+00 3.74 -3.739507951e+00 -6.876465070e+00 -8.178322838e+00 3.76 -3.570977981e+00 -6.686696337e+00 -8.018387029e+00 3.78 -3.405025333e+00 -6.495649491e+00 -7.852727837e+00 3.80 -3.241559272e+00 -6.303859840e+00 -7.681696734e+00 3.82 -3.080554490e+00 -6.111853618e+00 -7.505694782e+00 3.84 -2.922054478e+00 -5.920139411e+00 -7.325169140e+00 3.86 -2.766171115e+00 -5.729200465e+00 -7.140608450e+00 3.88 -2.613080786e+00 -5.539488131e+00 -6.952537202e+00 3.90 -2.463017490e+00 -5.351416683e+00 -6.761509235e+00 3.92 -2.316263542e+00 -5.165359656e+00 -6.568100535e+00 3.94 -2.173138520e+00 -4.981647803e+00 -6.372901509e+00 3.96 -2.033987195e+00 -4.800568683e+00 -6.176508949e+00 3.98 -1.899167115e+00 -4.622367820e+00 -5.979517886e+00 4.00 -1.769036535e+00 -4.447251318e+00 -5.782513548e+00 4.02 -1.643943269e+00 -4.275389744e+00 -5.586063622e+00 4.04 -1.524214948e+00 -4.106923064e+00 -5.390711017e+00 4.06 -1.410151073e+00 -3.941966336e+00 -5.196967300e+00 4.08 -1.302017088e+00 -3.780615896e+00 -5.005306959e+00 4.10 -1.200040614e+00 -3.622955708e+00 -4.816162624e+00 4.12 -1.104409813e+00 -3.469063582e+00 -4.629921341e+00 4.14 -1.015273805e+00 -3.319016971e+00 -4.446921963e+00 4.16 -9.327448956e-01 -3.172898082e+00 -4.267453703e+00 4.18 -8.569023590e-01 -3.030798074e+00 -4.091755828e+00 4.20 -7.877974260e-01 -2.892820166e+00 -3.920018490e+00 4.22 -7.254591102e-01 -2.758974609e+00 -3.752384593e+00 4.24 -6.699004833e-01 -2.628270273e+00 -3.588952635e+00 4.26 -6.211250132e-01 -2.500519872e+00 -3.429780385e+00 4.28 -5.791325925e-01 -2.375834995e+00 -3.274889261e+00 4.30 -5.439249172e-01 -2.254332452e+00 -3.124269253e+00 4.32 -5.154763914e-01 -2.136132184e+00 -2.977884216e+00 4.34 -4.918200393e-01 -2.021354905e+00 -2.835677374e+00 4.36 -4.714593353e-01 -1.910119610e+00 -2.697576844e+00 4.38 -4.520315252e-01 -1.802541096e+00 -2.563501032e+00 4.40 -4.330851480e-01 -1.698727615e+00 -2.433363741e+00 4.42 -4.146130676e-01 -1.598778763e+00 -2.307078849e+00 4.44 -3.966070881e-01 -1.502783706e+00 -2.184564458e+00 4.46 -3.790581286e-01 -1.410819799e+00 -2.065746411e+00 4.48 -3.619564162e-01 -1.322951645e+00 -1.950561119e+00 4.50 -3.452916930e-01 -1.239230623e+00 -1.838957667e+00 4.52 -3.290534319e-01 -1.159694859e+00 -1.730899188e+00 4.54 -3.132310562e-01 -1.084369640e+00 -1.626363529e+00 4.56 -2.978141569e-01 -1.013268215e+00 -1.525343252e+00 4.58 -2.827927036e-01 -9.463909096e-01 -1.427845039e+00 4.60 -2.681572439e-01 -8.829015495e-01 -1.333888586e+00 4.62 -2.538990862e-01 -8.221074765e-01 -1.243505075e+00 4.64 -2.400104634e-01 -7.639965820e-01 -1.156735353e+00 4.66 -2.264846731e-01 -7.085597360e-01 -1.073627896e+00 4.68 -2.133161930e-01 -6.557907268e-01 -9.942366987e-01 4.70 -2.005007685e-01 -6.056861614e-01 -9.186191674e-01 4.72 -1.880354729e-01 -5.582453427e-01 -8.468341294e-01 4.74 -1.759187389e-01 -5.134701329e-01 -7.789400289e-01 4.76 -1.641503624e-01 -4.713648135e-01 -7.149933803e-01 4.78 -1.527314803e-01 -4.319359510e-01 -6.550475280e-01 4.80 -1.416645227e-01 -3.951922723e-01 -5.991517444e-01 4.82 -1.309531433e-01 -3.611445537e-01 -5.473506815e-01 4.84 -1.206021303e-01 -3.298055245e-01 -4.996841716e-01 4.86 -1.106173000e-01 -3.011897847e-01 -4.561873603e-01 4.88 -1.010053778e-01 -2.747743465e-01 -4.160558860e-01 4.90 -9.177386892e-02 -2.494415760e-01 -3.775633253e-01 4.92 -8.293092262e-02 -2.251842312e-01 -3.407044966e-01 4.94 -7.448519341e-02 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