# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-W # implementation = 2025--Sharifi-H--Cr-W--LAMMPS--ipr1 # composition = CrW3 # 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 2025-07-01 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 2.928415963e+03 nan nan 0.92 2.694736541e+03 nan nan 0.94 2.482906390e+03 nan nan 0.96 2.298152595e+03 nan nan 0.98 2.135673792e+03 2.511594085e+03 nan 1.00 1.990391694e+03 2.327349514e+03 nan 1.02 1.858580557e+03 2.158138352e+03 1.897242879e+03 1.04 1.737528042e+03 2.002420864e+03 1.753701702e+03 1.06 1.623895585e+03 1.861984988e+03 1.626668661e+03 1.08 1.512412707e+03 1.737236777e+03 1.517257928e+03 1.10 1.404268198e+03 1.624975590e+03 1.421264045e+03 1.12 1.300660406e+03 1.522481015e+03 1.335524342e+03 1.14 1.202325197e+03 1.426138429e+03 1.257679625e+03 1.16 1.109657971e+03 1.335159719e+03 1.185989089e+03 1.18 1.022805439e+03 1.249308680e+03 1.119184195e+03 1.20 9.417348510e+02 1.168352230e+03 1.056353684e+03 1.22 8.662865287e+02 1.092063292e+03 9.968535519e+02 1.24 7.962142359e+02 1.020222218e+03 9.402371025e+02 1.26 7.312167626e+02 9.526172425e+02 8.862008760e+02 1.28 6.709639141e+02 8.890466365e+02 8.345466025e+02 1.30 6.146738050e+02 8.281371435e+02 7.833779710e+02 1.32 5.615098763e+02 7.683591166e+02 7.306004557e+02 1.34 5.115348640e+02 7.105367867e+02 6.776699831e+02 1.36 4.647501947e+02 6.552628460e+02 6.257027612e+02 1.38 4.211074068e+02 6.029150957e+02 5.754917666e+02 1.40 3.805289377e+02 5.537078517e+02 5.275780606e+02 1.42 3.429215258e+02 5.077325722e+02 4.823079439e+02 1.44 3.081836837e+02 4.649898501e+02 4.398786419e+02 1.46 2.762088006e+02 4.254144510e+02 4.003746456e+02 1.48 2.468854734e+02 3.888948354e+02 3.637965576e+02 1.50 2.200965230e+02 3.552882646e+02 3.300838605e+02 1.52 1.957178524e+02 3.244323870e+02 2.991327805e+02 1.54 1.736178994e+02 2.961540485e+02 2.708102265e+02 1.56 1.536580401e+02 2.702758913e+02 2.449645635e+02 1.58 1.356939681e+02 2.466212171e+02 2.214338608e+02 1.60 1.195778261e+02 2.250174920e+02 2.000521210e+02 1.62 1.051607653e+02 2.052987841e+02 1.806539068e+02 1.64 9.229559344e+01 1.873073794e+02 1.630777062e+02 1.66 8.083923283e+01 1.708947644e+02 1.471683018e+02 1.68 7.065479727e+01 1.559221294e+02 1.327783669e+02 1.70 6.161319354e+01 1.422605168e+02 1.197694601e+02 1.72 5.359422300e+01 1.297907076e+02 1.080125609e+02 1.74 4.648719979e+01 1.184029289e+02 9.738825911e+01 1.76 4.019117509e+01 1.079964415e+02 8.778668557e+01 1.78 3.461484100e+01 9.847905686e+01 7.910725701e+01 1.80 2.967619296e+01 8.976662271e+01 7.125828970e+01 1.82 2.530202146e+01 8.178250281e+01 6.415652132e+01 1.84 2.142730032e+01 7.445707048e+01 5.772659059e+01 1.86 1.799450390e+01 6.772722871e+01 5.190048462e+01 1.88 1.495276378e+01 6.153596645e+01 4.661697490e+01 1.90 1.225705701e+01 5.583195355e+01 4.182106084e+01 1.92 9.867590453e+00 5.056916859e+01 3.746342910e+01 1.94 7.749241945e+00 4.570655353e+01 3.349993643e+01 1.96 5.871039241e+00 4.120768649e+01 2.989112207e+01 1.98 4.205681491e+00 3.704044238e+01 2.660175067e+01 2.00 2.729119014e+00 3.317660285e+01 2.360038955e+01 2.02 1.420168695e+00 2.959151525e+01 2.085901932e+01 2.04 2.601690477e-01 2.626376757e+01 1.835267660e+01 2.06 -7.673258848e-01 2.317484226e+01 1.605912921e+01 2.08 -1.676816432e+00 2.030875086e+01 1.395858462e+01 2.10 -2.481095353e+00 1.765165580e+01 1.203342482e+01 2.12 -3.191458774e+00 1.519148508e+01 1.026795291e+01 2.14 -3.817890030e+00 1.291755582e+01 8.648164572e+00 2.16 -4.369220493e+00 1.082022878e+01 7.161550366e+00 2.18 -4.853270198e+00 8.890604489e+00 5.796922628e+00 2.20 -5.276970775e+00 7.120269756e+00 4.544263283e+00 2.22 -5.646472830e+00 5.501100563e+00 3.394590342e+00 2.24 -5.967239718e+00 4.025122817e+00 2.339840861e+00 2.26 -6.244126483e+00 2.684428406e+00 1.372768016e+00 2.28 -6.481452393e+00 1.471152146e+00 4.868319195e-01 2.30 -6.683093877e+00 3.774179478e-01 -3.239691663e-01 2.32 -6.852546862e+00 -6.046850252e-01 -1.065194659e+00 2.34 -6.992949970e+00 -1.483034856e+00 -1.741996239e+00 2.36 -7.106956998e+00 -2.265399176e+00 -2.359147929e+00 2.38 -7.196881806e+00 -2.959358931e+00 -2.921073953e+00 2.40 -7.264849780e+00 -3.572239341e+00 -3.431877357e+00 2.42 -7.312817235e+00 -4.111051319e+00 -3.895364268e+00 2.44 -7.342585686e+00 -4.582445036e+00 -4.315061165e+00 2.46 -7.355815518e+00 -4.992677015e+00 -4.694234964e+00 2.48 -7.354038249e+00 -5.347589923e+00 -5.035911992e+00 2.50 -7.338667470e+00 -5.652603771e+00 -5.342895478e+00 2.52 -7.311008637e+00 -5.912716885e+00 -5.617781721e+00 2.54 -7.272267847e+00 -6.132514861e+00 -5.862975032e+00 2.56 -7.223559720e+00 -6.316185661e+00 -6.080701515e+00 2.58 -7.165914506e+00 -6.467539203e+00 -6.273021793e+00 2.60 -7.100284484e+00 -6.590029975e+00 -6.441842774e+00 2.62 -7.027549753e+00 -6.686757568e+00 -6.588893961e+00 2.64 -6.948523469e+00 -6.760416110e+00 -6.715627819e+00 2.66 -6.863956583e+00 -6.813412855e+00 -6.823364369e+00 2.68 -6.774542141e+00 -6.847923571e+00 -6.913344410e+00 2.70 -6.680919177e+00 -6.865912996e+00 -6.986732961e+00 2.72 -6.583676233e+00 -6.869154255e+00 -7.044622461e+00 2.74 -6.483354545e+00 -6.859247042e+00 -7.088035713e+00 2.76 -6.380450617e+00 -6.837633672e+00 -7.117927402e+00 2.78 -6.275418032e+00 -6.805612496e+00 -7.135183465e+00 2.80 -6.168670788e+00 -6.764354769e+00 -7.140627440e+00 2.82 -6.060585615e+00 -6.714918153e+00 -7.135023491e+00 2.84 -5.951503709e+00 -6.658258106e+00 -7.119077886e+00 2.86 -5.841732240e+00 -6.595238098e+00 -7.093440216e+00 2.88 -5.731545636e+00 -6.526638741e+00 -7.058704372e+00 2.90 -5.621186680e+00 -6.453165930e+00 -7.015409300e+00 2.92 -5.510867458e+00 -6.375458084e+00 -6.964039601e+00 2.94 -5.400770225e+00 -6.294092576e+00 -6.905026049e+00 2.96 -5.291048274e+00 -6.209591453e+00 -6.838746202e+00 2.98 -5.181826946e+00 -6.122426518e+00 -6.765525336e+00 3.00 -5.073204933e+00 -6.033023867e+00 -6.685638079e+00 3.02 -4.965256057e+00 -5.941767955e+00 -6.599311265e+00 3.04 -4.858031712e+00 -5.849005249e+00 -6.506728774e+00 3.06 -4.751564117e+00 -5.755047525e+00 -6.408039339e+00 3.08 -4.645870442e+00 -5.660174826e+00 -6.303368600e+00 3.10 -4.540957738e+00 -5.564638066e+00 -6.192836868e+00 3.12 -4.436828444e+00 -5.468661217e+00 -6.076584094e+00 3.14 -4.333486043e+00 -5.372442989e+00 -5.954803211e+00 3.16 -4.230940354e+00 -5.276157850e+00 -5.827781952e+00 3.18 -4.129211881e+00 -5.179956323e+00 -5.695951365e+00 3.20 -4.028334698e+00 -5.083964544e+00 -5.559936106e+00 3.22 -3.928357577e+00 -4.988283318e+00 -5.420597697e+00 3.24 -3.829343288e+00 -4.892987211e+00 -5.279057970e+00 3.26 -3.731366280e+00 -4.798124467e+00 -5.136687865e+00 3.28 -3.634509188e+00 -4.703718724e+00 -4.995048926e+00 3.30 -3.538858734e+00 -4.609773282e+00 -4.855783085e+00 3.32 -3.444501579e+00 -4.516278138e+00 -4.720460310e+00 3.34 -3.351520639e+00 -4.423219133e+00 -4.590409601e+00 3.36 -3.259992181e+00 -4.330587759e+00 -4.466569917e+00 3.38 -3.169983855e+00 -4.238389743e+00 -4.349397601e+00 3.40 -3.081553662e+00 -4.146650674e+00 -4.238853710e+00 3.42 -2.994749725e+00 -4.055417763e+00 -4.134472699e+00 3.44 -2.909610660e+00 -3.964757774e+00 -4.035491839e+00 3.46 -2.826166344e+00 -3.874752101e+00 -3.941006891e+00 3.48 -2.744438863e+00 -3.785490434e+00 -3.850117826e+00 3.50 -2.664443505e+00 -3.697064420e+00 -3.762037393e+00 3.52 -2.586189689e+00 -3.609562422e+00 -3.676150099e+00 3.54 -2.509681774e+00 -3.523065889e+00 -3.592024044e+00 3.56 -2.434919742e+00 -3.437647399e+00 -3.509388516e+00 3.58 -2.361899759e+00 -3.353370097e+00 -3.428094370e+00 3.60 -2.290614628e+00 -3.270288075e+00 -3.348072278e+00 3.62 -2.221054179e+00 -3.188447242e+00 -3.269298430e+00 3.64 -2.153205587e+00 -3.107886361e+00 -3.191771127e+00 3.66 -2.087053662e+00 -3.028638010e+00 -3.115497251e+00 3.68 -2.022581096e+00 -2.950729391e+00 -3.040485619e+00 3.70 -1.959768699e+00 -2.874182957e+00 -2.966744249e+00 3.72 -1.898595609e+00 -2.799016910e+00 -2.894279467e+00 3.74 -1.839039481e+00 -2.725245583e+00 -2.823095720e+00 3.76 -1.781076677e+00 -2.652879773e+00 -2.753195620e+00 3.78 -1.724682420e+00 -2.581927020e+00 -2.684580042e+00 3.80 -1.669830956e+00 -2.512391865e+00 -2.617248230e+00 3.82 -1.616495691e+00 -2.444276094e+00 -2.551197904e+00 3.84 -1.564649322e+00 -2.377578953e+00 -2.486425359e+00 3.86 -1.514263959e+00 -2.312297363e+00 -2.422925562e+00 3.88 -1.465311230e+00 -2.248426111e+00 -2.360692242e+00 3.90 -1.417762387e+00 -2.185958033e+00 -2.299717980e+00 3.92 -1.371588400e+00 -2.124884187e+00 -2.239994290e+00 3.94 -1.326760037e+00 -2.065194014e+00 -2.181511699e+00 3.96 -1.283247944e+00 -2.006875483e+00 -2.124259824e+00 3.98 -1.241022719e+00 -1.949915235e+00 -2.068227442e+00 4.00 -1.200054972e+00 -1.894298714e+00 -2.013402560e+00 4.02 -1.158381334e+00 -1.840010286e+00 -1.959772480e+00 4.04 -9.907607875e-01 -1.787033356e+00 -1.907323861e+00 4.06 -8.034610221e-01 -1.735350473e+00 -1.856042774e+00 4.08 -6.454127337e-01 -1.684943428e+00 -1.805914765e+00 4.10 -6.224375147e-01 -1.635793351e+00 -1.756924900e+00 4.12 -6.034972393e-01 -1.587880790e+00 -1.709057821e+00 4.14 -5.850763333e-01 -1.541185794e+00 -1.662297790e+00 4.16 -5.671633843e-01 -1.495687990e+00 -1.616628734e+00 4.18 -5.497470779e-01 -1.451366647e+00 -1.572034287e+00 4.20 -5.328162067e-01 -1.408200742e+00 -1.528497833e+00 4.22 -5.163596790e-01 -1.366169019e+00 -1.486002538e+00 4.24 -5.003665263e-01 -1.325250046e+00 -1.444531391e+00 4.26 -4.848259104e-01 -1.284938271e+00 -1.404067233e+00 4.28 -4.697271297e-01 -1.235619164e+00 -1.364592792e+00 4.30 -4.550596244e-01 -1.152367998e+00 -1.326090708e+00 4.32 -4.408129821e-01 -1.031787283e+00 -1.288543566e+00 4.34 -4.269769418e-01 -9.765483307e-01 -1.251933917e+00 4.36 -4.135413980e-01 -9.476315952e-01 -1.216244305e+00 4.38 -4.004964037e-01 -9.194825904e-01 -1.181457288e+00 4.40 -3.872164374e-01 -8.920855845e-01 -1.147555462e+00 4.42 -3.628744068e-01 -8.654248944e-01 -1.114521477e+00 4.44 -3.002000043e-01 -8.394849065e-01 -1.082338056e+00 4.46 -1.919033971e-01 -8.142500958e-01 -1.050988016e+00 4.48 -1.481299988e-01 -7.897050432e-01 -1.020454277e+00 4.50 -1.437772361e-01 -7.658344515e-01 -9.907198830e-01 4.52 -1.395392497e-01 -7.426231597e-01 -9.617680114e-01 4.54 -1.354136214e-01 -7.200561562e-01 -9.335819867e-01 4.56 -1.313979535e-01 -6.981185908e-01 -9.061452921e-01 4.58 -1.274898707e-01 -6.767957850e-01 -8.794415793e-01 4.60 -1.236870217e-01 -6.560732421e-01 -8.534546784e-01 4.62 -1.199870802e-01 -6.359366551e-01 -8.281686063e-01 4.64 -1.163877467e-01 -6.163719148e-01 -8.035675748e-01 4.66 -1.128867491e-01 -5.973651163e-01 -7.796359971e-01 4.68 -1.094818441e-01 -5.789025648e-01 -7.563584946e-01 4.70 -1.061708179e-01 -5.609707805e-01 -7.337199023e-01 4.72 -1.029514870e-01 -5.435565033e-01 -7.117052739e-01 4.74 -9.982169923e-02 -5.266466961e-01 -6.902998858e-01 4.76 -9.677933407e-02 -5.102285481e-01 -6.694892412e-01 4.78 -9.382230340e-02 -4.942894769e-01 -6.492590732e-01 4.80 -9.094855188e-02 -4.788171305e-01 -6.295953475e-01 4.82 -8.815605744e-02 -4.637993887e-01 -6.104842644e-01 4.84 -8.544283158e-02 -4.492243641e-01 -5.919122611e-01 4.86 -8.280691964e-02 -4.350804023e-01 -5.738660124e-01 4.88 -8.024640106e-02 -4.213560822e-01 -5.563324322e-01 4.90 -7.775938948e-02 -4.080402155e-01 -5.392986735e-01 4.92 -7.510312486e-02 -3.938857791e-01 -5.210848688e-01 4.94 -6.930883003e-02 -3.636530558e-01 -4.811321784e-01 4.96 -5.357799474e-02 -2.822675961e-01 -3.722845124e-01 4.98 -2.388063981e-02 -1.277176460e-01 -1.663064661e-01 5.00 -1.313392624e-24 -5.190351503e-24 -5.247031193e-24 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 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