# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = AlSMgS3 # 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 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 3.110136346e+02 nan nan 0.92 2.873698622e+02 nan nan 0.94 2.654548312e+02 nan nan 0.96 2.452258001e+02 nan nan 0.98 2.266117243e+02 3.042468465e+02 nan 1.00 2.095236588e+02 2.829438338e+02 nan 1.02 1.938624735e+02 2.630854226e+02 2.890035353e+02 1.04 1.795244984e+02 2.446360535e+02 2.692680770e+02 1.06 1.664055812e+02 2.275404187e+02 2.508523169e+02 1.08 1.544039299e+02 2.117303565e+02 2.337204570e+02 1.10 1.434220354e+02 1.971300645e+02 2.178210108e+02 1.12 1.333678991e+02 1.836599941e+02 2.030921552e+02 1.14 1.241557449e+02 1.712397140e+02 1.894658886e+02 1.16 1.157063486e+02 1.597899773e+02 1.768711742e+02 1.18 1.079470949e+02 1.492341671e+02 1.652362804e+02 1.20 1.007993344e+02 1.394992693e+02 1.544904911e+02 1.22 9.413393841e+01 1.305164834e+02 1.445653229e+02 1.24 8.791427447e+01 1.222215596e+02 1.353953584e+02 1.26 8.211678382e+01 1.145549846e+02 1.269187843e+02 1.28 7.671544603e+01 1.074461209e+02 1.190777013e+02 1.30 7.168342233e+01 1.008270853e+02 1.118182654e+02 1.32 6.699416602e+01 9.466313951e+01 1.050906999e+02 1.34 6.262214080e+01 8.892091314e+01 9.884921529e+01 1.36 5.854325316e+01 8.356847556e+01 9.305186461e+01 1.38 5.473508072e+01 7.857569708e+01 8.766035267e+01 1.40 5.117695822e+01 7.391444770e+01 8.263981834e+01 1.42 4.784996704e+01 6.955867741e+01 7.795860100e+01 1.44 4.473686259e+01 6.548441190e+01 7.358800030e+01 1.46 4.182182797e+01 6.166932734e+01 6.950149220e+01 1.48 3.908039359e+01 5.806611449e+01 6.563469212e+01 1.50 3.649603391e+01 5.464697763e+01 6.195206460e+01 1.52 3.406132008e+01 5.140693368e+01 5.845186333e+01 1.54 3.176874975e+01 4.833956123e+01 5.512976581e+01 1.56 2.961092067e+01 4.543764108e+01 5.197985736e+01 1.58 2.758061453e+01 4.269353163e+01 4.899522398e+01 1.60 2.567085160e+01 4.009944168e+01 4.616839394e+01 1.62 2.387492428e+01 3.764762388e+01 4.349166061e+01 1.64 2.218641564e+01 3.533050805e+01 4.095731345e+01 1.66 2.059920744e+01 3.314078887e+01 3.855779802e+01 1.68 1.910748104e+01 3.107147981e+01 3.628582222e+01 1.70 1.770571343e+01 2.911594213e+01 3.413442196e+01 1.72 1.638867027e+01 2.726789604e+01 3.209699688e+01 1.74 1.515139705e+01 2.552141950e+01 3.016732444e+01 1.76 1.398920915e+01 2.387093849e+01 2.833955867e+01 1.78 1.289768150e+01 2.231121200e+01 2.660821866e+01 1.80 1.187263805e+01 2.083731399e+01 2.496817034e+01 1.82 1.091014131e+01 1.944461378e+01 2.341460454e+01 1.84 1.000648220e+01 1.812875624e+01 2.194301314e+01 1.86 9.158170096e+00 1.688564238e+01 2.054916506e+01 1.88 8.361923192e+00 1.571141100e+01 1.922908276e+01 1.90 7.614659203e+00 1.460242150e+01 1.797902018e+01 1.92 6.913486327e+00 1.355523827e+01 1.679544240e+01 1.94 6.255694492e+00 1.256661643e+01 1.567500734e+01 1.96 5.638746847e+00 1.163348816e+01 1.461454945e+01 1.98 5.060271494e+00 1.075294614e+01 1.361106541e+01 2.00 4.518053424e+00 9.922230703e+00 1.266170167e+01 2.02 4.010025780e+00 9.138721247e+00 1.176374370e+01 2.04 3.534253873e+00 8.399928794e+00 1.091460681e+01 2.06 3.088920934e+00 7.703489365e+00 1.011182832e+01 2.08 2.672321475e+00 7.047158069e+00 9.353060857e+00 2.10 2.282855418e+00 6.428803760e+00 8.636066684e+00 2.12 1.919022389e+00 5.846404209e+00 7.958712825e+00 2.14 1.579416159e+00 5.298041661e+00 7.318966855e+00 2.16 1.262717179e+00 4.781898712e+00 6.714893209e+00 2.18 9.676756789e-01 4.296254440e+00 6.144649920e+00 2.20 6.931012446e-01 3.839480730e+00 5.606485634e+00 2.22 4.378602054e-01 3.410038740e+00 5.098736855e+00 2.24 2.008734511e-01 3.006475487e+00 4.619825339e+00 2.26 -1.888567383e-02 2.627419740e+00 4.168254425e+00 2.28 -2.223934036e-01 2.271574515e+00 3.742600376e+00 2.30 -4.105775217e-01 1.937709302e+00 3.341506820e+00 2.32 -5.843192777e-01 1.624653354e+00 2.963682835e+00 2.34 -7.444552486e-01 1.331293025e+00 2.607901153e+00 2.36 -8.917791541e-01 1.056569905e+00 2.272996311e+00 2.38 -1.027043625e+00 7.994789550e-01 1.957862733e+00 2.40 -1.150961923e+00 5.590666274e-01 1.661452790e+00 2.42 -1.264209625e+00 3.344289807e-01 1.382774793e+00 2.44 -1.367426255e+00 1.247097918e-01 1.120890963e+00 2.46 -1.461216875e+00 -7.090132503e-02 8.749153774e-01 2.48 -1.546153637e+00 -2.531707994e-01 6.440118859e-01 2.50 -1.622777286e+00 -4.228229766e-01 4.273920304e-01 2.52 -1.691598618e+00 -5.805420989e-01 2.243129617e-01 2.54 -1.753099902e+00 -7.269734659e-01 3.407535925e-02 2.56 -1.807736251e+00 -8.627258329e-01 -1.439786233e-01 2.58 -1.855936971e+00 -9.883735643e-01 -3.104673927e-01 2.60 -1.898107000e+00 -1.104457570e+00 -4.659719229e-01 2.62 -1.934627615e+00 -1.211487259e+00 -6.110377188e-01 2.64 -1.965857236e+00 -1.309942814e+00 -7.461776912e-01 2.66 -1.992136760e+00 -1.400280322e+00 -8.718793442e-01 2.68 -2.013788614e+00 -1.482935029e+00 -9.886091722e-01 2.70 -2.031118404e+00 -1.558322305e+00 -1.096813637e+00 2.72 -2.044415710e+00 -1.626838472e+00 -1.196919961e+00 2.74 -2.053954841e+00 -1.688861596e+00 -1.289336894e+00 2.76 -2.059995555e+00 -1.744752255e+00 -1.374455448e+00 2.78 -2.062783747e+00 -1.794854272e+00 -1.452649606e+00 2.80 -2.062552102e+00 -1.839495420e+00 -1.524277007e+00 2.82 -2.059520728e+00 -1.878988103e+00 -1.589679598e+00 2.84 -2.053897750e+00 -1.913630003e+00 -1.649184269e+00 2.86 -2.045879886e+00 -1.943704709e+00 -1.703103466e+00 2.88 -2.035652992e+00 -1.969482323e+00 -1.751735782e+00 2.90 -2.023392584e+00 -1.991220075e+00 -1.795366574e+00 2.92 -2.009264337e+00 -2.009163099e+00 -1.834268850e+00 2.94 -1.993424559e+00 -2.023543164e+00 -1.868701093e+00 2.96 -1.976020646e+00 -2.034582580e+00 -1.898912836e+00 2.98 -1.957191517e+00 -2.042492139e+00 -1.925141341e+00 3.00 -1.937068021e+00 -2.047472243e+00 -1.947613049e+00 3.02 -1.915773338e+00 -2.049713361e+00 -1.966544036e+00 3.04 -1.893423350e+00 -2.049396463e+00 -1.982140446e+00 3.06 -1.870127002e+00 -2.046693425e+00 -1.994598901e+00 3.08 -1.845986639e+00 -2.041767430e+00 -2.004106898e+00 3.10 -1.821098332e+00 -2.034773341e+00 -2.010843183e+00 3.12 -1.795552190e+00 -2.025858058e+00 -2.014978122e+00 3.14 -1.769432647e+00 -2.015160865e+00 -2.016674047e+00 3.16 -1.742818744e+00 -2.002813752e+00 -2.016085594e+00 3.18 -1.715784395e+00 -1.988941730e+00 -2.013360026e+00 3.20 -1.688398630e+00 -1.973663118e+00 -2.008637543e+00 3.22 -1.660725838e+00 -1.957089828e+00 -2.002051580e+00 3.24 -1.632825980e+00 -1.939327615e+00 -1.993729092e+00 3.26 -1.604754803e+00 -1.920476320e+00 -1.983790832e+00 3.28 -1.576564025e+00 -1.900630086e+00 -1.972351610e+00 3.30 -1.548301512e+00 -1.879877552e+00 -1.959520553e+00 3.32 -1.520011427e+00 -1.858302006e+00 -1.945401337e+00 3.34 -1.491734327e+00 -1.835981506e+00 -1.930092433e+00 3.36 -1.463506712e+00 -1.812988938e+00 -1.913687317e+00 3.38 -1.435363770e+00 -1.789391990e+00 -1.896274164e+00 3.40 -1.407337015e+00 -1.765252989e+00 -1.877933476e+00 3.42 -1.379452713e+00 -1.740628518e+00 -1.858737207e+00 3.44 -1.351734984e+00 -1.715568635e+00 -1.838749826e+00 3.46 -1.324204589e+00 -1.690115312e+00 -1.818030961e+00 3.48 -1.296878699e+00 -1.664299218e+00 -1.796640993e+00 3.50 -1.269770488e+00 -1.638132408e+00 -1.774651487e+00 3.52 -1.242888443e+00 -1.611588839e+00 -1.752162817e+00 3.54 -1.216235184e+00 -1.584534533e+00 -1.729325232e+00 3.56 -1.189805374e+00 -1.556281164e+00 -1.706150126e+00 3.58 -1.163581840e+00 -1.526208558e+00 -1.682633157e+00 3.60 -1.137527769e+00 -1.500194590e+00 -1.658822293e+00 3.62 -1.111568996e+00 -1.474349672e+00 -1.634762678e+00 3.64 -1.085545573e+00 -1.448616934e+00 -1.610496739e+00 3.66 -1.059026904e+00 -1.422994774e+00 -1.586064302e+00 3.68 -1.029307786e+00 -1.397494679e+00 -1.561502687e+00 3.70 -9.997789523e-01 -1.372132269e+00 -1.536846800e+00 3.72 -9.772683578e-01 -1.346924296e+00 -1.512129218e+00 3.74 -9.554543454e-01 -1.321887386e+00 -1.487380261e+00 3.76 -9.341929479e-01 -1.297037450e+00 -1.462628053e+00 3.78 -9.134318617e-01 -1.272389369e+00 -1.437898573e+00 3.80 -8.931449205e-01 -1.247956824e+00 -1.413215679e+00 3.82 -8.733165635e-01 -1.223752188e+00 -1.388601128e+00 3.84 -8.539363291e-01 -1.199786445e+00 -1.364074545e+00 3.86 -8.349964505e-01 -1.176069105e+00 -1.339653378e+00 3.88 -8.164906158e-01 -1.152608110e+00 -1.315352777e+00 3.90 -7.984050976e-01 -1.129409692e+00 -1.291185409e+00 3.92 -7.806915711e-01 -1.106478154e+00 -1.267161145e+00 3.94 -7.632739735e-01 -1.083815538e+00 -1.243286557e+00 3.96 -7.460596419e-01 -1.061421079e+00 -1.219564105e+00 3.98 -7.289345178e-01 -1.039290300e+00 -1.195990765e+00 4.00 -7.117901703e-01 -1.017413409e+00 -1.172555630e+00 4.02 -6.946627039e-01 -9.957723172e-01 -1.149235417e+00 4.04 -6.779931548e-01 -9.743344820e-01 -1.125985232e+00 4.06 -6.628277400e-01 -9.530384111e-01 -1.102716809e+00 4.08 -6.493341657e-01 -9.317513025e-01 -1.079234964e+00 4.10 -6.365268275e-01 -9.100822700e-01 -1.054957422e+00 4.12 -6.239881554e-01 -8.834651808e-01 -1.023039817e+00 4.14 -6.117078999e-01 -8.642113107e-01 -1.001985551e+00 4.16 -5.996811893e-01 -8.455702588e-01 -9.817931760e-01 4.18 -5.879035201e-01 -8.271919864e-01 -9.621309640e-01 4.20 -5.763702725e-01 -8.088475177e-01 -9.429010442e-01 4.22 -5.650767042e-01 -7.902917005e-01 -9.240642626e-01 4.24 -5.540179517e-01 -7.711798606e-01 -9.056005113e-01 4.26 -5.431820184e-01 -7.510119328e-01 -8.874979024e-01 4.28 -5.324428930e-01 -7.292626820e-01 -8.697486604e-01 4.30 -5.214583467e-01 -7.061122710e-01 -8.523472491e-01 4.32 -5.097308662e-01 -6.843559512e-01 -8.352894093e-01 4.34 -4.966999511e-01 -6.696384389e-01 -8.185716215e-01 4.36 -4.818691064e-01 -6.567192008e-01 -8.021907889e-01 4.38 -4.649667925e-01 -6.440597493e-01 -7.861440402e-01 4.40 -4.458793005e-01 -6.316569165e-01 -7.704286057e-01 4.42 -4.237166733e-01 -6.195076070e-01 -7.550417367e-01 4.44 -3.959988195e-01 -6.076087608e-01 -7.399806528e-01 4.46 -3.637917133e-01 -5.959573298e-01 -7.252425081e-01 4.48 -3.510399554e-01 -5.845502616e-01 -7.108243704e-01 4.50 -3.500242016e-01 -5.733844897e-01 -6.967232080e-01 4.52 -3.490450018e-01 -5.624569276e-01 -6.829358833e-01 4.54 -3.481015658e-01 -5.517644656e-01 -6.694591504e-01 4.56 -3.471931105e-01 -5.413039697e-01 -6.562896559e-01 4.58 -3.463188605e-01 -5.310722822e-01 -6.434239415e-01 4.60 -3.454780491e-01 -5.210662232e-01 -6.308584484e-01 4.62 -3.446699187e-01 -5.112825924e-01 -6.185895229e-01 4.64 -3.438937216e-01 -5.017181724e-01 -6.066134223e-01 4.66 -3.431487205e-01 -4.923697314e-01 -5.949263217e-01 4.68 -3.424341890e-01 -4.832340264e-01 -5.835243210e-01 4.70 -3.417494123e-01 -4.743078073e-01 -5.724034521e-01 4.72 -3.410936874e-01 -4.655878197e-01 -5.615596858e-01 4.74 -3.404663238e-01 -4.570708089e-01 -5.509889392e-01 4.76 -3.398668224e-01 -4.487488423e-01 -5.406828432e-01 4.78 -3.392981882e-01 -4.405249339e-01 -5.305532642e-01 4.80 -3.387689665e-01 -4.321035995e-01 -5.203380572e-01 4.82 -3.382690115e-01 -4.229848529e-01 -5.095951214e-01 4.84 -3.376723070e-01 -4.124266354e-01 -4.976401084e-01 4.86 -3.364869609e-01 -3.993052302e-01 -4.833342363e-01 4.88 -3.333583021e-01 -3.818210746e-01 -4.646411433e-01 4.90 -3.252648082e-01 -3.570348138e-01 -4.379187615e-01 4.92 -3.064941571e-01 -3.203454048e-01 -3.970801116e-01 4.94 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