# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Al-Awad-A-S-Batet-L-Sedano-L--Pb-Li # implementation = 2023--Al-Awad-A-S--Pb-Li--LAMMPS--ipr1 # composition = LiPb3 # 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 2023-10-24 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 nan nan nan 1.14 nan nan nan 1.16 nan nan nan 1.18 nan nan nan 1.20 nan nan nan 1.22 nan nan nan 1.24 nan nan nan 1.26 nan nan nan 1.28 3.638529629e+02 nan nan 1.30 3.422189035e+02 nan nan 1.32 3.219517116e+02 nan nan 1.34 3.029816963e+02 nan nan 1.36 2.851245472e+02 nan nan 1.38 2.685145137e+02 nan nan 1.40 2.528302252e+02 3.603420687e+02 nan 1.42 2.381298387e+02 nan nan 1.44 2.242326995e+02 3.218680772e+02 3.605515284e+02 1.46 2.111957528e+02 3.043136100e+02 3.412995192e+02 1.48 1.988720764e+02 2.878790110e+02 3.232699265e+02 1.50 1.871602643e+02 2.723276947e+02 3.062533847e+02 1.52 1.761836824e+02 2.575415988e+02 2.901166880e+02 1.54 1.658689500e+02 2.436731381e+02 2.749349792e+02 1.56 1.560298052e+02 2.306388397e+02 2.605564149e+02 1.58 1.468199281e+02 2.182253030e+02 2.468704617e+02 1.60 1.381209792e+02 2.065454514e+02 2.339903818e+02 1.62 1.298692152e+02 1.955258774e+02 2.217234354e+02 1.64 1.220654504e+02 1.850555913e+02 2.101201836e+02 1.66 1.146946248e+02 1.751554468e+02 1.991739852e+02 1.68 1.077465043e+02 1.657375178e+02 1.887797850e+02 1.70 1.011661700e+02 1.567088279e+02 1.789226772e+02 1.72 9.481644697e+01 1.481469760e+02 1.695226009e+02 1.74 8.892525579e+01 1.401193227e+02 1.605050736e+02 1.76 8.334629817e+01 1.324669989e+02 1.520890240e+02 1.78 7.805360323e+01 1.252066121e+02 1.440823650e+02 1.80 7.302254802e+01 1.182895211e+02 1.364720005e+02 1.82 6.819161189e+01 1.116049812e+02 1.291573460e+02 1.84 6.363891072e+01 1.053231725e+02 1.222985005e+02 1.86 5.931663885e+01 9.940254032e+01 1.157702069e+02 1.88 5.525547097e+01 9.376861205e+01 1.095247687e+02 1.90 5.138839589e+01 8.836045522e+01 1.035964738e+02 1.92 4.769856071e+01 8.322256164e+01 9.793280325e+01 1.94 4.414145006e+01 7.834241134e+01 9.245193395e+01 1.96 4.079245397e+01 7.366290321e+01 8.728724874e+01 1.98 3.763393891e+01 6.924093211e+01 8.233982296e+01 2.00 3.463095734e+01 6.499659091e+01 7.765838171e+01 2.02 3.174278128e+01 6.097374487e+01 7.316329982e+01 2.04 2.901750988e+01 5.710141146e+01 6.888431097e+01 2.06 2.641295686e+01 5.344194405e+01 6.478472167e+01 2.08 2.393021562e+01 4.993393478e+01 6.084048609e+01 2.10 2.170641780e+01 4.656181645e+01 5.701667956e+01 2.12 1.966950298e+01 4.340433021e+01 5.344537532e+01 2.14 1.779272657e+01 4.038758291e+01 5.003204228e+01 2.16 1.604256923e+01 3.749560572e+01 4.678726338e+01 2.18 1.444033690e+01 3.467903094e+01 4.366472793e+01 2.20 1.295873745e+01 3.195287277e+01 4.064546526e+01 2.22 1.161224923e+01 2.943709899e+01 3.779646858e+01 2.24 1.034313971e+01 2.703487161e+01 3.507847265e+01 2.26 9.197315168e+00 2.474674238e+01 3.246977284e+01 2.28 8.143589038e+00 2.261088831e+01 2.995472700e+01 2.30 7.159179265e+00 2.062403119e+01 2.756439448e+01 2.32 6.271713893e+00 1.877541622e+01 2.527536160e+01 2.34 5.457840484e+00 1.705880267e+01 2.309505136e+01 2.36 4.716104585e+00 1.546539994e+01 2.110319674e+01 2.38 4.041982548e+00 1.399725728e+01 1.925784161e+01 2.40 3.427483862e+00 1.265459159e+01 1.754979594e+01 2.42 2.862513347e+00 1.141001783e+01 1.597565133e+01 2.44 2.339481229e+00 1.025411500e+01 1.453145555e+01 2.46 1.849274924e+00 9.182661618e+00 1.319397175e+01 2.48 1.410169505e+00 8.185747809e+00 1.194868618e+01 2.50 1.022250565e+00 7.284966632e+00 1.076628250e+01 2.52 6.759676798e-01 6.439419228e+00 9.686439929e+00 2.54 3.607446468e-01 5.684535920e+00 8.715489331e+00 2.56 7.877411230e-02 5.000252565e+00 7.827834518e+00 2.58 -1.729069832e-01 4.374970932e+00 7.013250098e+00 2.60 -3.977061962e-01 3.798408195e+00 6.263629841e+00 2.62 -6.007971237e-01 3.256785963e+00 5.559987567e+00 2.64 -7.836442017e-01 2.750232651e+00 4.912844535e+00 2.66 -9.503532072e-01 2.297947588e+00 4.306992123e+00 2.68 -1.095650815e+00 1.878652334e+00 3.740208359e+00 2.70 -1.225850193e+00 1.491595317e+00 3.211994428e+00 2.72 -1.339111141e+00 1.142646557e+00 2.720549024e+00 2.74 -1.440144619e+00 8.218590728e-01 2.276008706e+00 2.76 -1.532431480e+00 5.208811510e-01 1.865553244e+00 2.78 -1.616923389e+00 2.459802353e-01 1.485145934e+00 2.80 -1.692231641e+00 -8.955373923e-03 1.130763620e+00 2.82 -1.747917445e+00 -2.435153420e-01 7.991999535e-01 2.84 -1.794347072e+00 -4.571591182e-01 4.723963920e-01 2.86 -1.834383759e+00 -6.498914119e-01 1.846782093e-01 2.88 -1.870123535e+00 -8.226690702e-01 -7.328144863e-02 2.90 -1.902541601e+00 -9.775284713e-01 -2.991524005e-01 2.92 -1.929495133e+00 -1.123088550e+00 -4.984577562e-01 2.94 -1.948706197e+00 -1.251584139e+00 -6.811441402e-01 2.96 -1.962573357e+00 -1.369942687e+00 -8.522507432e-01 2.98 -1.973292103e+00 -1.475280841e+00 -1.013066473e+00 3.00 -1.980579401e+00 -1.575177168e+00 -1.160495157e+00 3.02 -1.983117737e+00 -1.661260136e+00 -1.293563316e+00 3.04 -1.982188223e+00 -1.734777877e+00 -1.407819782e+00 3.06 -1.978170094e+00 -1.793937215e+00 -1.508307155e+00 3.08 -1.971155068e+00 -1.843132778e+00 -1.596635061e+00 3.10 -1.961329010e+00 -1.884840602e+00 -1.674784875e+00 3.12 -1.949092582e+00 -1.920871906e+00 -1.743477601e+00 3.14 -1.935421247e+00 -1.952727394e+00 -1.802632748e+00 3.16 -1.921821717e+00 -1.981047353e+00 -1.855198287e+00 3.18 -1.907485017e+00 -2.004073335e+00 -1.902181651e+00 3.20 -1.890645363e+00 -2.019484938e+00 -1.943352327e+00 3.22 -1.871724454e+00 -2.028614727e+00 -1.977918403e+00 3.24 -1.852215808e+00 -2.033956293e+00 -2.005813392e+00 3.26 -1.836327983e+00 -2.036355905e+00 -2.026496807e+00 3.28 -1.822382172e+00 -2.036427716e+00 -2.039948136e+00 3.30 -1.807607193e+00 -2.034308146e+00 -2.046982064e+00 3.32 -1.791837875e+00 -2.028209139e+00 -2.049300336e+00 3.34 -1.775962837e+00 -2.018525060e+00 -2.049250016e+00 3.36 -1.759598708e+00 -2.006148889e+00 -2.049871453e+00 3.38 -1.743738882e+00 -1.991511798e+00 -2.050819531e+00 3.40 -1.727339450e+00 -1.974965794e+00 -2.050797816e+00 3.42 -1.709324481e+00 -1.957577506e+00 -2.043186272e+00 3.44 -1.688152418e+00 -1.940455741e+00 -2.029409540e+00 3.46 -1.665640162e+00 -1.924150103e+00 -2.012940823e+00 3.48 -1.642778687e+00 -1.907883020e+00 -1.995351502e+00 3.50 -1.620035736e+00 -1.887401845e+00 -1.977070614e+00 3.52 -1.597567880e+00 -1.866199400e+00 -1.958390931e+00 3.54 -1.575377323e+00 -1.847131827e+00 -1.939919584e+00 3.56 -1.553496150e+00 -1.831780780e+00 -1.921292349e+00 3.58 -1.531843819e+00 -1.818482162e+00 -1.902345949e+00 3.60 -1.510535063e+00 -1.803930629e+00 -1.881942861e+00 3.62 -1.489557373e+00 -1.789858249e+00 -1.858689234e+00 3.64 -1.468850472e+00 -1.775385076e+00 -1.835857162e+00 3.66 -1.448394422e+00 -1.760503982e+00 -1.816529600e+00 3.68 -1.428223633e+00 -1.745082405e+00 -1.799845467e+00 3.70 -1.408439088e+00 -1.728761248e+00 -1.784264431e+00 3.72 -1.389214985e+00 -1.711516106e+00 -1.768877951e+00 3.74 -1.370793232e+00 -1.693402945e+00 -1.753974452e+00 3.76 -1.352956596e+00 -1.674200283e+00 -1.739698586e+00 3.78 -1.337005912e+00 -1.654861952e+00 -1.726372827e+00 3.80 -1.322248202e+00 -1.635205627e+00 -1.713172266e+00 3.82 -1.308063962e+00 -1.615291588e+00 -1.699348449e+00 3.84 -1.292055359e+00 -1.594152389e+00 -1.681814785e+00 3.86 -1.273975925e+00 -1.572979771e+00 -1.662496072e+00 3.88 -1.256190014e+00 -1.552407112e+00 -1.642481858e+00 3.90 -1.238398703e+00 -1.532340300e+00 -1.622384830e+00 3.92 -1.220790644e+00 -1.510666834e+00 -1.602597126e+00 3.94 -1.202560647e+00 -1.492579952e+00 -1.583438334e+00 3.96 -1.185928681e+00 -1.476118814e+00 -1.565197407e+00 3.98 -1.170037082e+00 -1.460684519e+00 -1.548109098e+00 4.00 -1.154915657e+00 -1.442758490e+00 -1.531940061e+00 4.02 -1.140255310e+00 -1.422976973e+00 -1.515688757e+00 4.04 -1.124598728e+00 -1.403114732e+00 -1.496092574e+00 4.06 -1.110643017e+00 -1.384069942e+00 -1.477894725e+00 4.08 -1.096125430e+00 -1.366161779e+00 -1.459763565e+00 4.10 -1.078583366e+00 -1.349356656e+00 -1.441808394e+00 4.12 -1.059728470e+00 -1.333434238e+00 -1.424140649e+00 4.14 -1.041059741e+00 -1.318103774e+00 -1.406852901e+00 4.16 -1.023497752e+00 -1.303080342e+00 -1.390002450e+00 4.18 -1.004547423e+00 -1.288129616e+00 -1.373601412e+00 4.20 -9.889604227e-01 -1.273083224e+00 -1.357614566e+00 4.22 -9.741154169e-01 -1.257821800e+00 -1.341965476e+00 4.24 -9.596660141e-01 -1.242323786e+00 -1.326550739e+00 4.26 -9.452811197e-01 -1.226627071e+00 -1.311261524e+00 4.28 -9.306975623e-01 -1.210806620e+00 -1.296010842e+00 4.30 -9.157514494e-01 -1.194957937e+00 -1.280764335e+00 4.32 -9.003922006e-01 -1.179182616e+00 -1.265554362e+00 4.34 -8.834999921e-01 -1.163576939e+00 -1.248277501e+00 4.36 -8.677137511e-01 -1.148223530e+00 -1.233735205e+00 4.38 -8.519742934e-01 -1.133185110e+00 -1.220104140e+00 4.40 -8.365668924e-01 -1.118498453e+00 -1.207058637e+00 4.42 -8.217769082e-01 -1.104165663e+00 -1.192122638e+00 4.44 -8.078333367e-01 -1.090138972e+00 -1.176051577e+00 4.46 -7.948379291e-01 -1.076294261e+00 -1.160396447e+00 4.48 -7.826767546e-01 -1.062387574e+00 -1.145739345e+00 4.50 -7.709101972e-01 -1.047987947e+00 -1.131670070e+00 4.52 -7.575502930e-01 -1.031624268e+00 -1.116221770e+00 4.54 -7.459716115e-01 -1.016086713e+00 -1.102770492e+00 4.56 -7.344992724e-01 -1.000461922e+00 -1.089883400e+00 4.58 -7.229706351e-01 -9.850717306e-01 -1.077319253e+00 4.60 -7.112531407e-01 -9.686469052e-01 -1.064858421e+00 4.62 -6.992647641e-01 -9.551535372e-01 -1.052311842e+00 4.64 -6.869988809e-01 -9.431510363e-01 -1.039548599e+00 4.66 -6.745439119e-01 -9.325639462e-01 -1.026521711e+00 4.68 -6.620813443e-01 -9.217322603e-01 -1.013246501e+00 4.70 -6.498707381e-01 -9.088332780e-01 -9.997878609e-01 4.72 -6.382127227e-01 -8.897831776e-01 -9.862441333e-01 4.74 -6.273840915e-01 -8.751661056e-01 -9.727296503e-01 4.76 -6.175385576e-01 -8.610217635e-01 -9.593576354e-01 4.78 -6.085661999e-01 -8.474794892e-01 -9.462249062e-01 4.80 -5.999040842e-01 -8.345217224e-01 -9.333995149e-01 4.82 -5.847864618e-01 -8.220457112e-01 -9.209121763e-01 4.84 -5.748613554e-01 -8.099102233e-01 -9.087520389e-01 4.86 -5.650622529e-01 -7.979693730e-01 -8.968670661e-01 4.88 -5.553865714e-01 -7.860955413e-01 -8.851690018e-01 4.90 -5.458319922e-01 -7.741932266e-01 -8.735426039e-01 4.92 -5.363964646e-01 -7.622055304e-01 -8.618585381e-01 4.94 -5.270782081e-01 -7.501148438e-01 -8.499890329e-01 4.96 -5.178757133e-01 -7.379391659e-01 -8.378251064e-01 4.98 -5.087877402e-01 -7.257253466e-01 -8.252938824e-01 5.00 -4.990637692e-01 -7.135404142e-01 -8.123742256e-01 5.02 -4.902336120e-01 -7.014620052e-01 -7.991086297e-01 5.04 -4.815145554e-01 -6.895687853e-01 -7.856090061e-01 5.06 -4.729064333e-01 -6.779316067e-01 -7.720537256e-01 5.08 -4.644093091e-01 -6.666060167e-01 -7.586729770e-01 5.10 -4.560234621e-01 -6.556265916e-01 -7.457192141e-01 5.12 -4.477493696e-01 -6.450034363e-01 -7.334191718e-01 5.14 -4.395876885e-01 -6.347210531e-01 -7.219036406e-01 5.16 -4.315392334e-01 -6.247396455e-01 -7.111108978e-01 5.18 -4.236049534e-01 -6.149987886e-01 -7.006594032e-01 5.20 -4.157859062e-01 -6.054232603e-01 -6.896850738e-01 5.22 -4.080832309e-01 -5.959306896e-01 -6.717854486e-01 5.24 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-4.908345942e-01 5.60 -2.848996128e-01 -4.266599292e-01 -4.827461830e-01 5.62 -2.796130929e-01 -4.194763223e-01 -4.748368143e-01 5.64 -2.744320055e-01 -4.124242853e-01 -4.670656769e-01 5.66 -2.693523570e-01 -4.055024761e-01 -4.594016220e-01 5.68 -2.643698567e-01 -3.987094050e-01 -4.518243220e-01 5.70 -2.594799621e-01 -3.920434363e-01 -4.443242735e-01 5.72 -2.546779343e-01 -3.855027900e-01 -4.369019046e-01 5.74 -2.499589051e-01 -3.790855439e-01 -4.295660201e-01 5.76 -2.453179574e-01 -3.727896352e-01 -4.223318014e-01 5.78 -2.407502177e-01 -3.666128636e-01 -4.152185511e-01 5.80 -2.362509635e-01 -3.605528931e-01 -4.082473563e-01 5.82 -2.318157463e-01 -3.546072562e-01 -4.014388180e-01 5.84 -2.274405300e-01 -3.487733572e-01 -3.948109762e-01 5.86 -2.231218470e-01 -3.430484771e-01 -3.883775359e-01 5.88 -2.188569725e-01 -3.374297795e-01 -3.821464801e-01 5.90 -2.146441178e-01 -3.319143176e-01 -3.761191329e-01 5.92 -2.104826446e-01 -3.264990419e-01 -3.702897134e-01 5.94 -2.063732996e-01 -3.211808107e-01 -3.646454022e-01 5.96 -2.023184734e-01 -3.159564012e-01 -3.591669187e-01 5.98 -1.983224811e-01 -3.108225233e-01 -3.538295851e-01 6.00 -1.943918697e-01 -3.057758350e-01 -3.486048344e-01