# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Mason-D-R-Nguyen-Manh-D-Lindblad-V-W-et-al--W-H # implementation = 2023--Mason-D-R--W-H--LAMMPS--ipr1 # composition = H3W # 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 2023-09-27 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 1.357334120e+03 nan nan 0.82 1.230943702e+03 nan nan 0.84 1.117882254e+03 nan nan 0.86 1.016361428e+03 nan nan 0.88 9.248314222e+02 nan nan 0.90 8.419200997e+02 1.204203956e+03 1.360502508e+03 0.92 7.664039917e+02 1.102480150e+03 1.247737767e+03 0.94 6.971215232e+02 1.009648542e+03 1.145158924e+03 0.96 6.333457760e+02 9.249279734e+02 1.051679031e+03 0.98 5.746230395e+02 8.476231960e+02 9.663078792e+02 1.00 5.204635747e+02 7.769778657e+02 8.881244727e+02 1.02 4.703919934e+02 7.123065815e+02 8.161987989e+02 1.04 4.239835727e+02 6.529133800e+02 7.497910100e+02 1.06 3.808708017e+02 5.980440008e+02 6.883637958e+02 1.08 3.407303040e+02 5.470110312e+02 6.314694979e+02 1.10 3.032993193e+02 4.994229541e+02 5.787243714e+02 1.12 2.683755135e+02 4.550406538e+02 5.298163733e+02 1.14 2.357591766e+02 4.135524010e+02 4.844025843e+02 1.16 2.053446232e+02 3.747200976e+02 4.421537248e+02 1.18 1.770571411e+02 3.383661446e+02 4.027875606e+02 1.20 1.509024870e+02 3.043132742e+02 3.660651151e+02 1.22 1.279342951e+02 2.723893444e+02 3.317054889e+02 1.24 1.081251555e+02 2.424459656e+02 2.994597011e+02 1.26 9.111457486e+01 2.143852339e+02 2.691483235e+02 1.28 7.654504299e+01 1.881284501e+02 2.406260054e+02 1.30 6.407854174e+01 1.636050962e+02 2.137256418e+02 1.32 5.342696793e+01 1.413317646e+02 1.883243804e+02 1.34 4.434743259e+01 1.215962199e+02 1.643560999e+02 1.36 3.662017137e+01 1.042321548e+02 1.423014134e+02 1.38 3.003317581e+01 8.896896132e+01 1.227776561e+02 1.40 2.440407059e+01 7.560216911e+01 1.055490180e+02 1.42 1.958833943e+01 6.396268120e+01 9.040311193e+01 1.44 1.547334544e+01 5.388450566e+01 7.714230605e+01 1.46 1.198292623e+01 4.518522998e+01 6.557734503e+01 1.48 9.041853626e+00 3.768999205e+01 5.553195423e+01 1.50 6.571896563e+00 3.123811600e+01 4.683100095e+01 1.52 4.504839823e+00 2.568383593e+01 3.930459578e+01 1.54 2.790883845e+00 2.090243348e+01 3.279640028e+01 1.56 1.390919192e+00 1.678725547e+01 2.718389342e+01 1.58 2.673515538e-01 1.324903780e+01 2.236732394e+01 1.60 -6.170030915e-01 1.021867898e+01 1.825492601e+01 1.62 -1.295737086e+00 7.644926675e+00 1.476637119e+01 1.64 -1.802569961e+00 5.488795887e+00 1.182649351e+01 1.66 -2.169104867e+00 3.705856544e+00 9.354928740e+00 1.68 -2.423768490e+00 2.250192255e+00 7.276344191e+00 1.70 -2.592434889e+00 1.076908175e+00 5.522988769e+00 1.72 -2.703346681e+00 1.447115033e-01 4.035160093e+00 1.74 -2.781615637e+00 -5.853189750e-01 2.761747938e+00 1.76 -2.843938788e+00 -1.150040908e+00 1.662116330e+00 1.78 -2.896966091e+00 -1.582255858e+00 7.088157908e-01 1.80 -2.934088701e+00 -1.911430592e+00 -1.155401669e-01 1.82 -2.946006854e+00 -2.162602715e+00 -8.205650893e-01 1.84 -2.933913555e+00 -2.355380691e+00 -1.405596794e+00 1.86 -2.901299381e+00 -2.506705354e+00 -1.870504270e+00 1.88 -2.851808174e+00 -2.625657357e+00 -2.224635345e+00 1.90 -2.789268054e+00 -2.714472896e+00 -2.478478437e+00 1.92 -2.717627213e+00 -2.776272768e+00 -2.645970628e+00 1.94 -2.640869060e+00 -2.815044810e+00 -2.745993636e+00 1.96 -2.561516705e+00 -2.836291415e+00 -2.795357994e+00 1.98 -2.467196296e+00 -2.845785567e+00 -2.807734221e+00 2.00 -2.359155641e+00 -2.847872611e+00 -2.794429474e+00 2.02 -2.255958056e+00 -2.845575069e+00 -2.765273690e+00 2.04 -2.173174262e+00 -2.840486476e+00 -2.728687262e+00 2.06 -2.113953913e+00 -2.832384528e+00 -2.691660303e+00 2.08 -2.069602042e+00 -2.820824153e+00 -2.659669838e+00 2.10 -2.037138842e+00 -2.805961600e+00 -2.636543441e+00 2.12 -2.014115942e+00 -2.787958972e+00 -2.624260364e+00 2.14 -1.996539350e+00 -2.761890018e+00 -2.622679523e+00 2.16 -1.982778667e+00 -2.710911287e+00 -2.629250633e+00 2.18 -1.971210360e+00 -2.636310355e+00 -2.639053672e+00 2.20 -1.960289482e+00 -2.550483595e+00 -2.645266702e+00 2.22 -1.949071397e+00 -2.464254586e+00 -2.636706929e+00 2.24 -1.936992260e+00 -2.380937503e+00 -2.614940477e+00 2.26 -1.923412828e+00 -2.295788216e+00 -2.587669699e+00 2.28 -1.906918682e+00 -2.208747219e+00 -2.561847379e+00 2.30 -1.886179344e+00 -2.123991635e+00 -2.541213408e+00 2.32 -1.860327160e+00 -2.044198160e+00 -2.525329164e+00 2.34 -1.828880980e+00 -1.971067843e+00 -2.509776508e+00 2.36 -1.791818275e+00 -1.905665097e+00 -2.492206988e+00 2.38 -1.749481908e+00 -1.848578647e+00 -2.471887023e+00 2.40 -1.702460142e+00 -1.799950523e+00 -2.447737247e+00 2.42 -1.651534620e+00 -1.759406252e+00 -2.418745177e+00 2.44 -1.597633911e+00 -1.726117689e+00 -2.384146163e+00 2.46 -1.541796611e+00 -1.699607259e+00 -2.343522010e+00 2.48 -1.485129729e+00 -1.679192767e+00 -2.296840629e+00 2.50 -1.428774795e+00 -1.663568547e+00 -2.244453099e+00 2.52 -1.373874826e+00 -1.650659874e+00 -2.187062139e+00 2.54 -1.321537894e+00 -1.637558489e+00 -2.125669069e+00 2.56 -1.272832155e+00 -1.622504913e+00 -2.061510391e+00 2.58 -1.228745712e+00 -1.605470160e+00 -1.995982932e+00 2.60 -1.189986636e+00 -1.586550472e+00 -1.930567101e+00 2.62 -1.156935052e+00 -1.565877264e+00 -1.866747269e+00 2.64 -1.130788721e+00 -1.543599995e+00 -1.805930959e+00 2.66 -1.105860222e+00 -1.519877800e+00 -1.749369953e+00 2.68 -1.075515597e+00 -1.494988374e+00 -1.698081385e+00 2.70 -1.065223084e+00 -1.469374144e+00 -1.652770460e+00 2.72 -1.068217430e+00 -1.443557755e+00 -1.613741117e+00 2.74 -1.075888530e+00 -1.418097097e+00 -1.580842574e+00 2.76 -1.082507808e+00 -1.393338631e+00 -1.553407893e+00 2.78 -1.087360560e+00 -1.369502356e+00 -1.530187310e+00 2.80 -1.090445289e+00 -1.346731223e+00 -1.509282044e+00 2.82 -1.091776186e+00 -1.325030459e+00 -1.488887124e+00 2.84 -1.091382282e+00 -1.304155614e+00 -1.468792314e+00 2.86 -1.089306123e+00 -1.283505386e+00 -1.449058687e+00 2.88 -1.085603109e+00 -1.262791084e+00 -1.429740454e+00 2.90 -1.080340009e+00 -1.242144512e+00 -1.410882156e+00 2.92 -1.073594204e+00 -1.221358021e+00 -1.392492381e+00 2.94 -1.065452017e+00 -1.204215119e+00 -1.374561894e+00 2.96 -1.056001409e+00 -1.179545384e+00 -1.357092371e+00 2.98 -1.045330814e+00 -1.148164526e+00 -1.340080269e+00 3.00 -1.033531623e+00 -1.126659192e+00 -1.323492558e+00 3.02 -1.020697003e+00 -1.115636862e+00 -1.307233089e+00 3.04 -1.006920347e+00 -1.111044056e+00 -1.291072388e+00 3.06 -9.922942641e-01 -1.108946120e+00 -1.274574484e+00 3.08 -9.769126880e-01 -1.106335282e+00 -1.257171913e+00 3.10 -9.608813810e-01 -1.102696233e+00 -1.238834986e+00 3.12 -9.443088355e-01 -1.098070302e+00 -1.219564674e+00 3.14 -9.273027858e-01 -1.092502725e+00 -1.200591607e+00 3.16 -9.099690120e-01 -1.086041654e+00 -1.182451083e+00 3.18 -8.924101778e-01 -1.078737307e+00 -1.153627807e+00 3.20 -8.747253801e-01 -1.070641000e+00 -1.123306837e+00 3.22 -8.570085020e-01 -1.061804225e+00 -1.100716669e+00 3.24 -8.393477260e-01 -1.052277761e+00 -1.085654020e+00 3.26 -8.218242000e-01 -1.042110591e+00 -1.075503288e+00 3.28 -8.045110162e-01 -1.031349211e+00 -1.067657296e+00 3.30 -7.874725791e-01 -1.020034351e+00 -1.059769660e+00 3.32 -7.707631416e-01 -1.008198605e+00 -1.050863797e+00 3.34 -7.544259238e-01 -9.958677579e-01 -1.040981044e+00 3.36 -7.384920554e-01 -9.830596860e-01 -1.030189674e+00 3.38 -7.229798241e-01 -9.697839408e-01 -1.018561029e+00 3.40 -7.078931585e-01 -9.560402626e-01 -1.006168763e+00 3.42 -6.932212169e-01 -9.418271731e-01 -9.930885477e-01 3.44 -6.789365134e-01 -9.271886210e-01 -9.793971510e-01 3.46 -6.649947998e-01 -9.121864500e-01 -9.651721611e-01 3.48 -6.513334549e-01 -8.968825301e-01 -9.504913967e-01 3.50 -6.378705740e-01 -8.813383079e-01 -9.354320831e-01 3.52 -6.245047066e-01 -8.655920021e-01 -9.200706211e-01 3.54 -6.111659432e-01 -8.495540361e-01 -9.044817742e-01 3.56 -5.978622888e-01 -8.331138521e-01 -8.887382517e-01 3.58 -5.846092923e-01 -8.161921901e-01 -8.729098808e-01 3.60 -5.714228513e-01 -7.987394541e-01 -8.570634868e-01 3.62 -5.583182769e-01 -7.807323080e-01 -8.412618058e-01 3.64 -5.452227933e-01 -7.621714374e-01 -8.255632205e-01 3.66 -5.318432178e-01 -7.430793060e-01 -8.100211653e-01 3.68 -5.179011198e-01 -7.234972742e-01 -7.946834309e-01 3.70 -5.031770698e-01 -7.034828165e-01 -7.795915469e-01 3.72 -4.875063355e-01 -6.831078240e-01 -7.647803203e-01 3.74 -4.707755850e-01 -6.624551195e-01 -7.502772315e-01 3.76 -4.529181922e-01 -6.416167685e-01 -7.361019137e-01 3.78 -4.339116021e-01 -6.206913278e-01 -7.222652128e-01 3.80 -4.137741443e-01 -5.997802269e-01 -7.087691099e-01 3.82 -3.925602419e-01 -5.789664628e-01 -6.956058306e-01 3.84 -3.703562544e-01 -5.584053435e-01 -6.827571411e-01 3.86 -3.472790026e-01 -5.387075605e-01 -6.701940872e-01 3.88 -3.234718931e-01 -5.184068799e-01 -6.578760565e-01 3.90 -2.990915982e-01 -4.972517029e-01 -6.457506112e-01 3.92 -2.741556328e-01 -4.769364174e-01 -6.337524122e-01 3.94 -2.494970433e-01 -4.583134449e-01 -6.218061235e-01 3.96 -2.260480855e-01 -4.414198462e-01 -6.098793529e-01 3.98 -2.006291954e-01 -4.260564365e-01 -5.979816968e-01 4.00 -1.723758676e-01 -4.119895838e-01 -5.861245319e-01 4.02 -1.441394907e-01 -3.989935421e-01 -5.743191090e-01 4.04 -1.185840914e-01 -3.868491223e-01 -5.625766251e-01 4.06 -9.648291175e-02 -3.754645970e-01 -5.508871272e-01 4.08 -7.775351852e-02 -3.647226243e-01 -5.390798542e-01 4.10 -6.201910046e-02 -3.544522069e-01 -5.269350173e-01 4.12 -4.886257431e-02 -3.444831464e-01 -5.142718144e-01 4.14 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