# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2003--Shim-J-H-Park-S-I-Cho-Y-W-Lee-B-J--Ni-W # implementation = 2003--Shim-J-H--Ni-W--LAMMPS--ipr1 # composition = NiW3 # 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 2022-05-24 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 1.773985514e+03 nan nan 0.86 1.643147326e+03 nan nan 0.88 1.521648530e+03 nan nan 0.90 1.408834078e+03 nan nan 0.92 1.304094288e+03 1.343242274e+03 nan 0.94 1.206861732e+03 1.254698707e+03 1.705203132e+03 0.96 1.116608347e+03 1.171781136e+03 1.592326851e+03 0.98 1.032842734e+03 1.094138622e+03 1.486698657e+03 1.00 9.551076408e+02 1.021441850e+03 1.387860430e+03 1.02 8.829776186e+02 9.533818173e+02 1.295382667e+03 1.04 8.160568352e+02 8.896685881e+02 1.208862714e+03 1.06 7.539770363e+02 8.300301316e+02 1.127923107e+03 1.08 6.963956481e+02 7.742112276e+02 1.052210017e+03 1.10 6.429940058e+02 7.219724385e+02 9.813917819e+02 1.12 5.934757061e+02 6.730891435e+02 9.151575362e+02 1.14 5.475650685e+02 6.273506313e+02 8.532159215e+02 1.16 5.050057047e+02 5.845592481e+02 7.952938758e+02 1.18 4.655591836e+02 5.445295968e+02 7.411354972e+02 1.20 4.290037893e+02 5.070877849e+02 6.905009778e+02 1.22 3.951333616e+02 4.720707185e+02 6.431656025e+02 1.24 3.637562191e+02 4.393254384e+02 5.989188100e+02 1.26 3.346941532e+02 4.087084976e+02 5.575633108e+02 1.28 3.077814929e+02 3.800853755e+02 5.189142601e+02 1.30 2.828642329e+02 3.533299289e+02 4.827984814e+02 1.32 2.597992226e+02 3.283238755e+02 4.490537379e+02 1.34 2.384534094e+02 3.049563097e+02 4.175280489e+02 1.36 2.187031354e+02 2.831232471e+02 3.880790490e+02 1.38 2.004334820e+02 2.627271979e+02 3.605733855e+02 1.40 1.835376598e+02 2.436767651e+02 3.348861549e+02 1.42 1.679164406e+02 2.258862683e+02 3.109003730e+02 1.44 1.534776285e+02 2.092753901e+02 2.885064778e+02 1.46 1.401355678e+02 1.937688438e+02 2.676018643e+02 1.48 1.278106849e+02 1.792960624e+02 2.480904471e+02 1.50 1.164290616e+02 1.657909058e+02 2.298822508e+02 1.52 1.059220386e+02 1.531913861e+02 2.128930254e+02 1.54 9.622584617e+01 1.414394102e+02 1.970438860e+02 1.56 8.728126009e+01 1.304805378e+02 1.822609747e+02 1.58 7.903328226e+01 1.202637546e+02 1.684751438e+02 1.60 7.143084294e+01 1.107412590e+02 1.556216587e+02 1.62 6.442652405e+01 1.018682625e+02 1.436399190e+02 1.64 5.797630153e+01 9.360280163e+01 1.324731973e+02 1.66 5.203930588e+01 8.590556256e+01 1.220683948e+02 1.68 4.657759920e+01 7.873971547e+01 1.123758109e+02 1.70 4.155596799e+01 7.207075972e+01 1.033489290e+02 1.72 3.694173030e+01 6.586637845e+01 9.494421372e+01 1.74 3.270455651e+01 6.009630215e+01 8.712092279e+01 1.76 2.881630251e+01 5.473218069e+01 7.984092927e+01 1.78 2.525085471e+01 4.974746327e+01 7.306855570e+01 1.80 2.198398584e+01 4.511728577e+01 6.677041843e+01 1.82 1.899322092e+01 4.081836516e+01 6.091528179e+01 1.84 1.625771260e+01 3.682890032e+01 5.547392142e+01 1.86 1.375812536e+01 3.312847920e+01 5.041899623e+01 1.88 1.147652772e+01 2.969799158e+01 4.572492846e+01 1.90 9.396292206e+00 2.651954731e+01 4.136779118e+01 1.92 7.502002214e+00 2.357639969e+01 3.732520309e+01 1.94 5.779365582e+00 2.085287353e+01 3.357622979e+01 1.96 4.215134160e+00 1.833429770e+01 3.010129138e+01 1.98 2.797029136e+00 1.600694195e+01 2.688207592e+01 2.00 1.513671596e+00 1.385795761e+01 2.390145830e+01 2.02 3.545180341e-01 1.187532198e+01 2.114342432e+01 2.04 -6.901995898e-01 1.004778622e+01 1.859299954e+01 2.06 -1.629529533e+00 8.364826491e+00 1.623618265e+01 2.08 -2.471852001e+00 6.816598153e+00 1.405988313e+01 2.10 -3.224927215e+00 5.393892787e+00 1.205186275e+01 2.12 -3.895940046e+00 4.088097958e+00 1.020068092e+01 2.14 -4.491541492e+00 2.891159464e+00 8.495643413e+00 2.16 -5.017887188e+00 1.795545964e+00 6.926754443e+00 2.18 -5.480673190e+00 7.942158180e-01 5.484671711e+00 2.20 -5.885169183e+00 -1.194139965e-01 4.160664378e+00 2.22 -6.236249352e+00 -9.514970101e-01 2.946573688e+00 2.24 -6.538421014e+00 -1.707784564e+00 1.834776115e+00 2.26 -6.795851237e+00 -2.393651394e+00 8.181488632e-01 2.28 -7.012391529e+00 -3.014119609e+00 -1.099624328e-01 2.30 -7.191600781e+00 -3.573881160e+00 -9.557739366e-01 2.32 -7.336766551e+00 -4.077318891e+00 -1.725091909e+00 2.34 -7.450924834e+00 -4.528526272e+00 -2.423339195e+00 2.36 -7.536878409e+00 -4.931325883e+00 -3.055580010e+00 2.38 -7.597213871e+00 -5.289286732e+00 -3.626543144e+00 2.40 -7.634317436e+00 -5.605740483e+00 -4.140643674e+00 2.42 -7.650389620e+00 -5.883796663e+00 -4.602003281e+00 2.44 -7.647458849e+00 -6.126356896e+00 -5.014469273e+00 2.46 -7.627394099e+00 -6.336128255e+00 -5.381632370e+00 2.48 -7.591916623e+00 -6.515635752e+00 -5.706843363e+00 2.50 -7.542610832e+00 -6.667234051e+00 -5.993228692e+00 2.52 -7.480934394e+00 -6.793118436e+00 -6.243705023e+00 2.54 -7.408227595e+00 -6.895335076e+00 -6.460992891e+00 2.56 -7.325722038e+00 -6.975790653e+00 -6.647629462e+00 2.58 -7.234548702e+00 -7.036261368e+00 -6.805980469e+00 2.60 -7.135745423e+00 -7.078401382e+00 -6.938251390e+00 2.62 -7.030263828e+00 -7.103750717e+00 -7.046497895e+00 2.64 -6.918975776e+00 -7.113742659e+00 -7.132635622e+00 2.66 -6.802679323e+00 -7.109710688e+00 -7.198449324e+00 2.68 -6.682104260e+00 -7.092894963e+00 -7.245601426e+00 2.70 -6.557917241e+00 -7.064448405e+00 -7.275640027e+00 2.72 -6.430726548e+00 -7.025442382e+00 -7.290006384e+00 2.74 -6.301086506e+00 -6.976872036e+00 -7.290041921e+00 2.76 -6.169501566e+00 -6.919661271e+00 -7.276994773e+00 2.78 -6.036430110e+00 -6.854667424e+00 -7.252025912e+00 2.80 -5.902287960e+00 -6.782685628e+00 -7.216214882e+00 2.82 -5.767451640e+00 -6.704452912e+00 -7.170565155e+00 2.84 -5.632261397e+00 -6.620652023e+00 -7.116009142e+00 2.86 -5.497024003e+00 -6.531915017e+00 -7.053412884e+00 2.88 -5.362015346e+00 -6.438826611e+00 -6.983580434e+00 2.90 -5.227482835e+00 -6.341927320e+00 -6.907257957e+00 2.92 -5.093647632e+00 -6.241716400e+00 -6.825137563e+00 2.94 -4.960706707e+00 -6.138654597e+00 -6.737860898e+00 2.96 -4.828834760e+00 -6.033166716e+00 -6.646022489e+00 2.98 -4.698185983e+00 -5.925644034e+00 -6.550172886e+00 3.00 -4.568895704e+00 -5.816446547e+00 -6.450821591e+00 3.02 -4.441081908e+00 -5.705905081e+00 -6.348439801e+00 3.04 -4.314846641e+00 -5.594323262e+00 -6.243462969e+00 3.06 -4.190277319e+00 -5.481979358e+00 -6.136293205e+00 3.08 -4.067447931e+00 -5.369128006e+00 -6.027301514e+00 3.10 -3.946420165e+00 -5.256001826e+00 -5.916829891e+00 3.12 -3.827244444e+00 -5.142812922e+00 -5.805188639e+00 3.14 -3.709960892e+00 -5.029754302e+00 -5.692164360e+00 3.16 -3.594600232e+00 -4.917001189e+00 -5.575859575e+00 3.18 -3.481184621e+00 -4.804712258e+00 -5.457289471e+00 3.20 -3.369728425e+00 -4.693030784e+00 -5.343908212e+00 3.22 -3.260238952e+00 -4.582085727e+00 -5.230682371e+00 3.24 -3.152717129e+00 -4.471992730e+00 -5.117696764e+00 3.26 -3.047158147e+00 -4.362855068e+00 -5.005122297e+00 3.28 -2.943552068e+00 -4.254764522e+00 -4.893114559e+00 3.30 -2.841884404e+00 -4.147802207e+00 -4.781814882e+00 3.32 -2.742136667e+00 -4.042039339e+00 -4.671351343e+00 3.34 -2.644286906e+00 -3.937537955e+00 -4.561839693e+00 3.36 -2.548310224e+00 -3.834351587e+00 -4.453384227e+00 3.38 -2.454179290e+00 -3.732525894e+00 -4.346078600e+00 3.40 -2.361864845e+00 -3.632099253e+00 -4.240006585e+00 3.42 -2.271336207e+00 -3.533103313e+00 -4.135242785e+00 3.44 -2.182561783e+00 -3.435563521e+00 -4.031853297e+00 3.46 -2.095509593e+00 -3.339499607e+00 -3.929896329e+00 3.48 -2.010147797e+00 -3.244926055e+00 -3.829422788e+00 3.50 -1.926445250e+00 -3.151852539e+00 -3.730476810e+00 3.52 -1.844372065e+00 -3.060284340e+00 -3.633096276e+00 3.54 -1.763900196e+00 -2.970222749e+00 -3.537313280e+00 3.56 -1.685004034e+00 -2.881665446e+00 -3.443154568e+00 3.58 -1.607661019e+00 -2.794606873e+00 -3.350641957e+00 3.60 -1.531906889e+00 -2.709038593e+00 -3.259792713e+00 3.62 -1.468612907e+00 -2.624949643e+00 -3.170619914e+00 3.64 -1.430377345e+00 -2.542326882e+00 -3.083132787e+00 3.66 -9.505084857e-01 -2.461155337e+00 -2.997337017e+00 3.68 -3.950002542e-01 -2.381418554e+00 -2.913235040e+00 3.70 -3.602698836e-01 -2.303098946e+00 -2.830826322e+00 3.72 -3.269804934e-01 -2.226178149e+00 -2.750107605e+00 3.74 -2.950805822e-01 -2.150637394e+00 -2.671073149e+00 3.76 -2.645188929e-01 -2.076457874e+00 -2.593714956e+00 3.78 -2.352446879e-01 -2.003621131e+00 -2.518022969e+00 3.80 -2.072080015e-01 -1.932109450e+00 -2.443985272e+00 3.82 -1.803598681e-01 -1.861821540e+00 -2.371588267e+00 3.84 -1.546525245e-01 -1.785385179e+00 -2.300816840e+00 3.86 -1.300395858e-01 -1.669538586e+00 -2.231654518e+00 3.88 -1.064761950e-01 -1.482452173e+00 -2.164083615e+00 3.90 -8.391914698e-02 -1.333189718e+00 -2.098085365e+00 3.92 -6.232698617e-02 -1.277649330e+00 -2.033640050e+00 3.94 -4.166414740e-02 -1.223183899e+00 -1.970727117e+00 3.96 -2.546695810e-02 -1.169805147e+00 -1.909325284e+00 3.98 -4.231553344e-02 -1.117528080e+00 -1.849412644e+00 4.00 -1.869317995e-01 -1.066370882e+00 -1.790966759e+00 4.02 -4.751965600e-01 -1.016354690e+00 -1.733964744e+00 4.04 -4.404255313e-01 -9.675032441e-01 -1.678383352e+00 4.06 -4.268612575e-01 -9.198424150e-01 -1.624199046e+00 4.08 -4.136704968e-01 -8.733995957e-01 -1.571388070e+00 4.10 -4.008453985e-01 -8.282029786e-01 -1.519926511e+00 4.12 -3.883781265e-01 -7.842807245e-01 -1.469790361e+00 4.14 -3.762608713e-01 -7.416600506e-01 -1.420955571e+00 4.16 -3.644858615e-01 -7.003662644e-01 -1.373398098e+00 4.18 -3.530453735e-01 -6.604217825e-01 -1.327093955e+00 4.20 -3.419317413e-01 -6.218451727e-01 -1.282019251e+00 4.22 -3.311373645e-01 -5.846502631e-01 -1.238150232e+00 4.24 -3.206547159e-01 -5.488453608e-01 -1.195463311e+00 4.26 -3.104763488e-01 -5.144326175e-01 -1.153935108e+00 4.28 -3.005949029e-01 -4.814075759e-01 -1.113542469e+00 4.30 -2.910031095e-01 -4.497589182e-01 -1.074262498e+00 4.32 -2.816937971e-01 -4.194684321e-01 -1.036072578e+00 4.34 -2.726598953e-01 -3.905111930e-01 -9.989503915e-01 4.36 -2.638944386e-01 -3.628559536e-01 -9.628739351e-01 4.38 -2.553905699e-01 -3.364657195e-01 -9.278215375e-01 4.40 -2.471415434e-01 -3.112984817e-01 -8.937718695e-01 4.42 -2.384365965e-01 -2.864804832e-01 -8.587256632e-01 4.44 -2.205763923e-01 -2.523943885e-01 -7.984014800e-01 4.46 -1.732170925e-01 -1.891081815e-01 -6.530029317e-01 4.48 -8.152179982e-02 -8.600089393e-02 -3.510446380e-01 4.50 -3.276103506e-24 -2.041919666e-23 -1.833587071e-23 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.54 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