# 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 = Nb3W # 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 2.046082813e+10 nan nan 0.98 1.304423304e+10 nan nan 1.00 8.315992616e+09 nan nan 1.02 5.301631027e+09 nan nan 1.04 3.379909243e+09 nan nan 1.06 2.154768654e+09 1.832574711e+10 nan 1.08 1.373713434e+09 1.223183407e+10 1.788353213e+10 1.10 8.757736085e+08 8.165129056e+09 1.195608001e+10 1.12 5.583255344e+08 5.450969050e+09 7.993267495e+09 1.14 3.559452334e+08 3.639328934e+09 5.343919404e+09 1.16 2.269232989e+08 2.429985580e+09 3.572691089e+09 1.18 1.446688122e+08 1.622627597e+09 2.388531889e+09 1.20 9.222975100e+07 1.083589737e+09 1.596859205e+09 1.22 5.879865387e+07 7.236690118e+08 1.067584377e+09 1.24 3.748555560e+07 4.833285457e+08 7.137363272e+08 1.26 2.389798012e+07 3.228276450e+08 4.771703198e+08 1.28 1.523558094e+07 2.156370102e+08 3.190135221e+08 1.30 9.713102347e+06 1.440452055e+08 2.132773979e+08 1.32 6.192394644e+06 9.622677264e+07 1.425872446e+08 1.34 3.947857693e+06 6.428555946e+07 9.532716100e+07 1.36 2.516912168e+06 4.294871750e+07 6.373130714e+07 1.38 1.604648675e+06 2.869493300e+07 4.260781305e+07 1.40 1.023058023e+06 1.917244664e+07 2.848564216e+07 1.42 6.522784968e+05 1.281050777e+07 1.904422390e+07 1.44 4.158959454e+05 8.559944738e+06 1.273213470e+07 1.46 2.651951227e+05 5.719932622e+06 8.512167304e+06 1.48 1.691184756e+05 3.822310941e+06 5.690893916e+06 1.50 1.078658082e+05 2.554325906e+06 3.804721325e+06 1.52 6.881468398e+04 1.707034299e+06 2.543712849e+06 1.54 4.391782126e+04 1.140840579e+06 1.700660001e+06 1.56 2.804484183e+04 7.624764511e+05 1.137032845e+06 1.58 1.792484358e+04 5.096241501e+05 7.602167860e+05 1.60 1.147221457e+04 3.406441792e+05 5.082937356e+05 1.62 7.357810803e+03 2.277126837e+05 3.398680899e+05 1.64 4.734283920e+03 1.522369973e+05 2.272651709e+05 1.66 3.061427748e+03 1.017929426e+05 1.519830065e+05 1.68 1.994852223e+03 6.807793730e+04 1.016520990e+05 1.70 1.314714916e+03 4.554344410e+04 6.800269513e+04 1.72 8.808115642e+02 3.048169401e+04 4.550597385e+04 1.74 6.038059989e+02 2.041403418e+04 3.046455087e+04 1.76 4.269273155e+02 1.368465734e+04 2.040793354e+04 1.78 3.139486338e+02 9.186607118e+03 1.368398685e+04 1.80 2.417645844e+02 6.179844388e+03 9.188255881e+03 1.82 1.956776163e+02 4.169689492e+03 6.182315899e+03 1.84 1.662364288e+02 2.826219861e+03 4.172421932e+03 1.86 1.472411695e+02 1.927739024e+03 2.828394643e+03 1.88 1.349418647e+02 1.327150512e+03 1.929495715e+03 1.90 1.278250058e+02 9.255344173e+02 1.328358569e+03 1.92 1.225289441e+02 6.568859350e+02 9.263385861e+02 1.94 1.193194342e+02 4.771641270e+02 6.574185893e+02 1.96 1.172158899e+02 3.569474722e+02 4.774604179e+02 1.98 1.157609383e+02 2.765860528e+02 3.570301897e+02 2.00 1.148596540e+02 2.229386980e+02 2.764609630e+02 2.02 1.144024949e+02 1.871597740e+02 2.226099684e+02 2.04 1.141629532e+02 1.633109198e+02 1.866844047e+02 2.06 1.140075292e+02 1.472901955e+02 1.626737469e+02 2.08 1.138698897e+02 1.363614778e+02 1.465021997e+02 2.10 1.137024920e+02 1.288842714e+02 1.355860365e+02 2.12 1.035460472e+02 1.243380549e+02 1.290723937e+02 2.14 5.028385523e+01 1.206685806e+02 1.238533416e+02 2.16 2.234483610e+01 1.182393724e+02 1.204713594e+02 2.18 8.883692713e+00 1.165792860e+02 1.181993562e+02 2.20 2.119863997e+00 1.119632452e+02 1.164985637e+02 2.22 -1.870406627e+00 1.024388500e+02 1.152574454e+02 2.24 -4.087779487e+00 9.655411336e+01 1.144307962e+02 2.26 -5.124390908e+00 9.355306748e+01 1.139612724e+02 2.28 -5.525435202e+00 9.207533985e+01 1.137649265e+02 2.30 -5.781759415e+00 9.061476123e+01 1.137717900e+02 2.32 -6.106118108e+00 8.372879522e+01 1.127077927e+02 2.34 -6.366150452e+00 6.302137546e+01 9.213030013e+01 2.36 -6.586494372e+00 4.356675448e+01 5.729575007e+01 2.38 -6.775819356e+00 2.657841293e+01 3.616265032e+01 2.40 -6.933863205e+00 1.367451917e+01 2.276699177e+01 2.42 -7.069649148e+00 4.985081310e+00 1.374161646e+01 2.44 -7.194536808e+00 -3.125500577e-01 7.434947007e+00 2.46 -7.317167415e+00 -3.331618285e+00 3.108590855e+00 2.48 -7.440453051e+00 -4.945717880e+00 2.087135858e-01 2.50 -7.563347746e+00 -5.711564050e+00 -1.720399736e+00 2.52 -7.669710944e+00 -6.083047536e+00 -3.027304001e+00 2.54 -7.758287813e+00 -6.343176070e+00 -3.930863743e+00 2.56 -7.840865614e+00 -6.603339235e+00 -4.559949900e+00 2.58 -7.908771590e+00 -6.861401607e+00 -4.993254746e+00 2.60 -7.945487369e+00 -7.090659045e+00 -5.301721853e+00 2.62 -7.936620580e+00 -7.281025400e+00 -5.562070678e+00 2.64 -7.881421881e+00 -7.425915408e+00 -5.823279105e+00 2.66 -7.774646039e+00 -7.533423208e+00 -6.095870748e+00 2.68 -7.643774057e+00 -7.618659707e+00 -6.369942640e+00 2.70 -7.559994312e+00 -7.690606469e+00 -6.605947166e+00 2.72 -7.558381739e+00 -7.751000717e+00 -6.790068573e+00 2.74 -7.566001235e+00 -7.801555579e+00 -6.898865495e+00 2.76 -7.569707740e+00 -7.841183970e+00 -6.927867690e+00 2.78 -7.556495334e+00 -7.871592763e+00 -6.981453373e+00 2.80 -7.521807419e+00 -7.892377192e+00 -7.053390114e+00 2.82 -7.467827972e+00 -7.905541062e+00 -7.166829373e+00 2.84 -7.399855647e+00 -7.911921508e+00 -7.273520959e+00 2.86 -7.320474773e+00 -7.910641028e+00 -7.359677141e+00 2.88 -7.235407662e+00 -7.900942890e+00 -7.411452121e+00 2.90 -7.152572537e+00 -7.885216988e+00 -7.441161472e+00 2.92 -7.077840776e+00 -7.867805030e+00 -7.472640986e+00 2.94 -7.010362103e+00 -7.847706722e+00 -7.495773638e+00 2.96 -6.948511274e+00 -7.821478042e+00 -7.505314553e+00 2.98 -6.883519491e+00 -7.782421943e+00 -7.499189110e+00 3.00 -6.814444080e+00 -7.723832429e+00 -7.479909959e+00 3.02 -6.741494647e+00 -7.670454853e+00 -7.456742884e+00 3.04 -6.667305281e+00 -7.632553671e+00 -7.431731011e+00 3.06 -6.596102858e+00 -7.607540615e+00 -7.409919792e+00 3.08 -6.530325901e+00 -7.582104910e+00 -7.388096684e+00 3.10 -6.470712559e+00 -7.546066371e+00 -7.361431580e+00 3.12 -6.413496608e+00 -7.478264384e+00 -7.322290883e+00 3.14 -6.350313106e+00 -7.366519106e+00 -7.268757548e+00 3.16 -6.267497983e+00 -7.227001330e+00 -7.206752408e+00 3.18 -6.154767669e+00 -7.071332862e+00 -7.143089704e+00 3.20 -6.015274920e+00 -6.913885680e+00 -7.083780036e+00 3.22 -5.864807407e+00 -6.781321636e+00 -7.031182851e+00 3.24 -5.717553324e+00 -6.702890074e+00 -6.984518412e+00 3.26 -5.584319547e+00 -6.655499348e+00 -6.942642704e+00 3.28 -5.469941622e+00 -6.601558761e+00 -6.901913240e+00 3.30 -5.366551438e+00 -6.535675461e+00 -6.864546577e+00 3.32 -5.266273938e+00 -6.454456766e+00 -6.838537963e+00 3.34 -5.160954928e+00 -6.356735234e+00 -6.833076112e+00 3.36 -5.045762929e+00 -6.246382668e+00 -6.853617868e+00 3.38 -4.910350804e+00 -6.129958468e+00 -6.900516451e+00 3.40 -4.748247060e+00 -6.010412834e+00 -6.952898956e+00 3.42 -4.565969800e+00 -5.893000885e+00 -6.984670395e+00 3.44 -4.376329792e+00 -5.781641372e+00 -6.978709769e+00 3.46 -4.180348770e+00 -5.658370723e+00 -6.933654603e+00 3.48 -3.971576157e+00 -5.521523242e+00 -6.852775537e+00 3.50 -3.762553263e+00 -5.387817340e+00 -6.738623710e+00 3.52 -3.566292420e+00 -5.268949613e+00 -6.597025151e+00 3.54 -3.387147619e+00 -5.171545378e+00 -6.446899199e+00 3.56 -3.224419731e+00 -5.102525917e+00 -6.307658275e+00 3.58 -3.077301679e+00 -5.059931040e+00 -6.206882036e+00 3.60 -2.946030650e+00 -5.032432011e+00 -6.137873421e+00 3.62 -2.833356563e+00 -5.008119457e+00 -6.071469667e+00 3.64 -2.742855981e+00 -4.975498246e+00 -6.011175545e+00 3.66 -2.675643193e+00 -4.932351862e+00 -5.959967158e+00 3.68 -2.630306329e+00 -4.884618655e+00 -5.915583494e+00 3.70 -2.603640880e+00 -4.836026540e+00 -5.871965896e+00 3.72 -2.591374259e+00 -4.790235980e+00 -5.822865396e+00 3.74 -2.588373254e+00 -4.747487860e+00 -5.761640475e+00 3.76 -2.589370137e+00 -4.701108940e+00 -5.680805994e+00 3.78 -2.591311360e+00 -4.643527400e+00 -5.573870028e+00 3.80 -2.591996542e+00 -4.567530260e+00 -5.437083691e+00 3.82 -2.589578438e+00 -4.470380220e+00 -5.265636623e+00 3.84 -2.582261730e+00 -4.354476907e+00 -5.077567960e+00 3.86 -2.568102703e+00 -4.222118157e+00 -4.876963443e+00 3.88 -2.545975411e+00 -4.075670308e+00 -4.658012833e+00 3.90 -2.516573674e+00 -3.917693021e+00 -4.424110861e+00 3.92 -2.480852817e+00 -3.751015401e+00 -4.178907934e+00 3.94 -2.440402718e+00 -3.579156345e+00 -3.926052537e+00 3.96 -2.398376272e+00 -3.405240829e+00 -3.667625170e+00 3.98 -2.358215570e+00 -3.232390136e+00 -3.405410001e+00 4.00 -2.320968782e+00 -3.064130195e+00 -3.142004915e+00 4.02 -2.287485261e+00 -2.904214975e+00 -2.881652941e+00 4.04 -2.259451824e+00 -2.757233313e+00 -2.633741186e+00 4.06 -2.238815555e+00 -2.628540024e+00 -2.412846909e+00 4.08 -2.225899915e+00 -2.519496790e+00 -2.231077993e+00 4.10 -2.220240555e+00 -2.426601687e+00 -2.095255226e+00 4.12 -2.223016454e+00 -2.347490120e+00 -2.008804183e+00 4.14 -2.233032651e+00 -2.281495807e+00 -1.964529124e+00 4.16 -2.247635469e+00 -2.227810744e+00 -1.950060877e+00 4.18 -2.263991231e+00 -2.185419277e+00 -1.950710805e+00 4.20 -2.279074568e+00 -2.153517887e+00 -1.951281845e+00 4.22 -2.288917318e+00 -2.134045743e+00 -1.945524423e+00 4.24 -2.289870655e+00 -2.127004527e+00 -1.936731657e+00 4.26 -2.282197436e+00 -2.129981385e+00 -1.928998783e+00 4.28 -2.268115703e+00 -2.140227053e+00 -1.926613544e+00 4.30 -2.249961975e+00 -2.154772211e+00 -1.933898307e+00 4.32 -2.230727888e+00 -2.170512852e+00 -1.952312647e+00 4.34 -2.214317420e+00 -2.184733377e+00 -1.980375759e+00 4.36 -2.204499398e+00 -2.197311676e+00 -2.016303087e+00 4.38 -2.201136592e+00 -2.209122540e+00 -2.058195006e+00 4.40 -2.201773309e+00 -2.221045398e+00 -2.102647693e+00 4.42 -2.203741032e+00 -2.233953329e+00 -2.146744611e+00 4.44 -2.204159501e+00 -2.248708907e+00 -2.189767459e+00 4.46 -2.200003512e+00 -2.265668455e+00 -2.231045992e+00 4.48 -2.188310524e+00 -2.284028384e+00 -2.270205582e+00 4.50 -2.168605424e+00 -2.303253192e+00 -2.307392997e+00 4.52 -2.141954333e+00 -2.322889359e+00 -2.342779750e+00 4.54 -2.109612790e+00 -2.342499118e+00 -2.376508485e+00 4.56 -2.073325172e+00 -2.361668431e+00 -2.408689101e+00 4.58 -2.034987816e+00 -2.380143288e+00 -2.439399065e+00 4.60 -1.995909032e+00 -2.397671853e+00 -2.468614713e+00 4.62 -1.955834011e+00 -2.413077520e+00 -2.495172334e+00 4.64 -1.914164440e+00 -2.424475775e+00 -2.517026760e+00 4.66 -1.871952653e+00 -2.430005115e+00 -2.532216015e+00 4.68 -1.831057012e+00 -2.427833533e+00 -2.538865516e+00 4.70 -1.793664741e+00 -2.416399693e+00 -2.535132272e+00 4.72 -1.762303317e+00 -2.394520215e+00 -2.519116269e+00 4.74 -1.739321959e+00 -2.361439194e+00 -2.489447479e+00 4.76 -1.724577327e+00 -2.319061472e+00 -2.448408343e+00 4.78 -1.714501226e+00 -2.270357650e+00 -2.399718415e+00 4.80 -1.705052320e+00 -2.218364283e+00 -2.347219291e+00 4.82 -1.691959000e+00 -2.165725311e+00 -2.294961719e+00 4.84 -1.670857852e+00 -2.114870887e+00 -2.247216146e+00 4.86 -1.639094781e+00 -2.068481427e+00 -2.208517536e+00 4.88 -1.598030751e+00 -2.027979411e+00 -2.181758581e+00 4.90 -1.549745446e+00 -1.991167159e+00 -2.165046773e+00 4.92 -1.496415376e+00 -1.955143345e+00 -2.155416858e+00 4.94 -1.440506259e+00 -1.919249035e+00 -2.149724592e+00 4.96 -1.384689663e+00 -1.884064618e+00 -2.144707932e+00 4.98 -1.329941599e+00 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