# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Schopf-D-Brommer-P-Frigan-B-Trebin-H-R--Al-Mn-Pd # implementation = 2012--Schopf-D--Al-Mn-Pd--LAMMPS--ipr1 # composition = Al3Mn # 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 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 -1.466869160e+03 nan nan 1.08 -1.311268523e+03 nan nan 1.10 -1.166811865e+03 nan nan 1.12 -1.033188211e+03 nan nan 1.14 -9.100410580e+02 nan nan 1.16 -7.969783357e+02 nan nan 1.18 -6.935947226e+02 -1.273391482e+03 -1.523872618e+03 1.20 -5.994890883e+02 -1.143019779e+03 -1.379227891e+03 1.22 -5.142605755e+02 -1.021930984e+03 -1.244785732e+03 1.24 -4.374927730e+02 -9.097972973e+02 -1.120061955e+03 1.26 -3.687578653e+02 -8.062910777e+02 -1.004551002e+03 1.28 -3.076162325e+02 -7.110931467e+02 -8.977612029e+02 1.30 -2.536231296e+02 -6.238662633e+02 -7.992377576e+02 1.32 -2.063378536e+02 -5.442451391e+02 -7.085201696e+02 1.34 -1.653281985e+02 -4.718694378e+02 -6.251342057e+02 1.36 -1.301552734e+02 -4.063824511e+02 -5.486040212e+02 1.38 -1.003622463e+02 -3.474082120e+02 -4.784405825e+02 1.40 -7.548779320e+01 -2.945669083e+02 -4.142338183e+02 1.42 -5.507223340e+01 -2.474877668e+02 -3.557347792e+02 1.44 -3.865413449e+01 -2.057900142e+02 -3.026900960e+02 1.46 -2.577270928e+01 -1.690758126e+02 -2.548445837e+02 1.48 -1.596498717e+01 -1.369450362e+02 -2.119422434e+02 1.50 -8.764992652e+00 -1.090085272e+02 -1.737191903e+02 1.52 -3.709812241e+00 -8.488451692e+01 -1.399099840e+02 1.54 -3.390443203e-01 -6.418409561e+01 -1.102559553e+02 1.56 1.813674376e+00 -4.656540634e+01 -8.449631600e+01 1.58 3.220234661e+00 -3.176531888e+01 -6.235845308e+01 1.60 4.316134858e+00 -1.952410678e+01 -4.356554335e+01 1.62 5.074742545e+00 -9.590231846e+00 -2.784614850e+01 1.64 5.467089550e+00 -1.710019515e+00 -1.493139451e+01 1.66 5.715779740e+00 4.379957685e+00 -4.546353932e+00 1.68 5.825713596e+00 8.950746344e+00 3.589642676e+00 1.70 5.800445824e+00 1.226678425e+01 9.756413220e+00 1.72 5.673684653e+00 1.452431767e+01 1.422884869e+01 1.74 5.446270139e+00 1.589651548e+01 1.727983164e+01 1.76 5.102823651e+00 1.652577145e+01 1.918625648e+01 1.78 4.659764657e+00 1.636583810e+01 2.022729910e+01 1.80 4.133826048e+00 1.582690228e+01 2.058602935e+01 1.82 3.539922642e+00 1.496638407e+01 2.011162271e+01 1.84 2.891743031e+00 1.385048770e+01 1.915055158e+01 1.86 2.204609516e+00 1.254472620e+01 1.783630038e+01 1.88 1.497748804e+00 1.115420519e+01 1.625940870e+01 1.90 7.936209695e-01 9.719433885e+00 1.451774684e+01 1.92 1.157530723e-01 8.287684719e+00 1.271816985e+01 1.94 -5.128426803e-01 6.919232444e+00 1.101441540e+01 1.96 -1.072444614e+00 5.668253655e+00 9.448939140e+00 1.98 -1.565994985e+00 4.535330267e+00 8.033224920e+00 2.00 -2.004343384e+00 3.506444477e+00 6.748861630e+00 2.02 -2.395984562e+00 2.573295314e+00 5.581383233e+00 2.04 -2.746674869e+00 1.728499927e+00 4.517932859e+00 2.06 -3.060054346e+00 9.646110887e-01 3.548244940e+00 2.08 -3.339002263e+00 2.743651125e-01 2.664338126e+00 2.10 -3.586463643e+00 -3.487481183e-01 1.859525930e+00 2.12 -3.805462200e+00 -9.103444363e-01 1.127746325e+00 2.14 -3.998811823e+00 -1.415306282e+00 4.633394740e-01 2.16 -4.169207422e+00 -1.868028603e+00 -1.389570141e-01 2.18 -4.319396792e+00 -2.272913922e+00 -6.844302612e-01 2.20 -4.452070428e+00 -2.634890706e+00 -1.178932611e+00 2.22 -4.569473050e+00 -2.959522604e+00 -1.628969524e+00 2.24 -4.673095019e+00 -3.252312933e+00 -2.040858992e+00 2.26 -4.763734648e+00 -3.517611463e+00 -2.419514872e+00 2.28 -4.841816720e+00 -3.758188891e+00 -2.767924083e+00 2.30 -4.907658243e+00 -3.975692021e+00 -3.087699504e+00 2.32 -4.961570658e+00 -4.171367366e+00 -3.379898530e+00 2.34 -5.003814865e+00 -4.346498667e+00 -3.645549835e+00 2.36 -5.034533651e+00 -4.502467055e+00 -3.885753169e+00 2.38 -5.053795948e+00 -4.640512358e+00 -4.101427618e+00 2.40 -5.061722462e+00 -4.761644127e+00 -4.293237578e+00 2.42 -5.058724527e+00 -4.866634435e+00 -4.461669952e+00 2.44 -5.045830952e+00 -4.956062326e+00 -4.607200334e+00 2.46 -5.024861897e+00 -5.030317069e+00 -4.730596963e+00 2.48 -4.998183270e+00 -5.089656398e+00 -4.833319252e+00 2.50 -4.967997147e+00 -5.134286942e+00 -4.917810275e+00 2.52 -4.935657029e+00 -5.164497154e+00 -4.987280541e+00 2.54 -4.901528827e+00 -5.180872934e+00 -5.044921412e+00 2.56 -4.865359747e+00 -5.184462157e+00 -5.092994161e+00 2.58 -4.826758576e+00 -5.176803020e+00 -5.132516281e+00 2.60 -4.785491732e+00 -5.159728483e+00 -5.163614738e+00 2.62 -4.741562171e+00 -5.135085827e+00 -5.186132084e+00 2.64 -4.695071261e+00 -5.104550237e+00 -5.200055795e+00 2.66 -4.646085020e+00 -5.069498712e+00 -5.205690366e+00 2.68 -4.594629504e+00 -5.030909384e+00 -5.203553955e+00 2.70 -4.540694490e+00 -4.989320124e+00 -5.194158523e+00 2.72 -4.484236425e+00 -4.944939039e+00 -5.177979651e+00 2.74 -4.425183763e+00 -4.897847431e+00 -5.155444954e+00 2.76 -4.363440631e+00 -4.848119905e+00 -5.126950622e+00 2.78 -4.298898911e+00 -4.795924514e+00 -5.092847721e+00 2.80 -4.231465698e+00 -4.741558779e+00 -5.053451393e+00 2.82 -4.161117273e+00 -4.685387607e+00 -5.009037281e+00 2.84 -4.087977096e+00 -4.627764733e+00 -4.959842325e+00 2.86 -4.012419233e+00 -4.569026339e+00 -4.906083964e+00 2.88 -3.935136286e+00 -4.509492827e+00 -4.847986350e+00 2.90 -3.857102163e+00 -4.449463602e+00 -4.785834477e+00 2.92 -3.779399991e+00 -4.389219400e+00 -4.720058966e+00 2.94 -3.702974185e+00 -4.329021140e+00 -4.651307028e+00 2.96 -3.628458821e+00 -4.269105466e+00 -4.580468796e+00 2.98 -3.556163332e+00 -4.209686695e+00 -4.508582895e+00 3.00 -3.486191737e+00 -4.150953846e+00 -4.436641928e+00 3.02 -3.418584759e+00 -4.093070025e+00 -4.365388971e+00 3.04 -3.353425133e+00 -4.036169802e+00 -4.295219365e+00 3.06 -3.290878128e+00 -3.980361255e+00 -4.226231480e+00 3.08 -3.231188415e+00 -3.925723158e+00 -4.158356036e+00 3.10 -3.174605113e+00 -3.872304568e+00 -4.091488284e+00 3.12 -3.121351934e+00 -3.820127258e+00 -4.025574153e+00 3.14 -3.071616078e+00 -3.769182196e+00 -3.960644411e+00 3.16 -3.025548533e+00 -3.719435469e+00 -3.896802615e+00 3.18 -2.983254922e+00 -3.670827811e+00 -3.834171083e+00 3.20 -2.944799947e+00 -3.623282298e+00 -3.772868936e+00 3.22 -2.910199108e+00 -3.576710121e+00 -3.713018092e+00 3.24 -2.879423427e+00 -3.531025883e+00 -3.654741999e+00 3.26 -2.852400134e+00 -3.486162819e+00 -3.598164722e+00 3.28 -2.829012808e+00 -3.442089644e+00 -3.543410070e+00 3.30 -2.809107210e+00 -3.398820224e+00 -3.490598061e+00 3.32 -2.792494824e+00 -3.356404653e+00 -3.439845763e+00 3.34 -2.778958182e+00 -3.314906984e+00 -3.391260067e+00 3.36 -2.768256533e+00 -3.274381532e+00 -3.344937668e+00 3.38 -2.760130420e+00 -3.234862783e+00 -3.300961034e+00 3.40 -2.754306871e+00 -3.196393549e+00 -3.259395128e+00 3.42 -2.750504304e+00 -3.159081295e+00 -3.220285689e+00 3.44 -2.748435606e+00 -3.123143594e+00 -3.183658508e+00 3.46 -2.747810284e+00 -3.088922540e+00 -3.149514762e+00 3.48 -2.748339034e+00 -3.056833120e+00 -3.117833959e+00 3.50 -2.749734183e+00 -3.027274325e+00 -3.088571493e+00 3.52 -2.751713333e+00 -3.000531753e+00 -3.061660124e+00 3.54 -2.754003617e+00 -2.976715945e+00 -3.037006821e+00 3.56 -2.756346671e+00 -2.955762150e+00 -3.014497135e+00 3.58 -2.758508668e+00 -2.937480754e+00 -2.993992405e+00 3.60 -2.760293501e+00 -2.921622933e+00 -2.975333945e+00 3.62 -2.761559781e+00 -2.907933775e+00 -2.958339912e+00 3.64 -2.762232695e+00 -2.896184772e+00 -2.942812059e+00 3.66 -2.762309908e+00 -2.886186727e+00 -2.928534426e+00 3.68 -2.761849326e+00 -2.877788741e+00 -2.915282706e+00 3.70 -2.760940353e+00 -2.870846723e+00 -2.902832825e+00 3.72 -2.759665886e+00 -2.865210081e+00 -2.890974714e+00 3.74 -2.758068657e+00 -2.860721984e+00 -2.879534459e+00 3.76 -2.756134009e+00 -2.857223124e+00 -2.868399678e+00 3.78 -2.753795298e+00 -2.854554252e+00 -2.857546283e+00 3.80 -2.750952002e+00 -2.852556569e+00 -2.847051120e+00 3.82 -2.747491557e+00 -2.851077124e+00 -2.837088553e+00 3.84 -2.743310279e+00 -2.849967987e+00 -2.827893612e+00 3.86 -2.738324351e+00 -2.849088819e+00 -2.819704139e+00 3.88 -2.732476007e+00 -2.848308293e+00 -2.812700215e+00 3.90 -2.725732607e+00 -2.847504414e+00 -2.806959326e+00 3.92 -2.718076335e+00 -2.846565387e+00 -2.802445911e+00 3.94 -2.709495454e+00 -2.845391287e+00 -2.799031720e+00 3.96 -2.699981250e+00 -2.843891222e+00 -2.796531955e+00 3.98 -2.689527264e+00 -2.841985671e+00 -2.794743478e+00 4.00 -2.678129820e+00 -2.839604810e+00 -2.793476069e+00 4.02 -2.665788418e+00 -2.836687844e+00 -2.792568211e+00 4.04 -2.652503137e+00 -2.833183564e+00 -2.791898678e+00 4.06 -2.638277229e+00 -2.829048883e+00 -2.791382072e+00 4.08 -2.623114863e+00 -2.824247448e+00 -2.790954470e+00 4.10 -2.607022778e+00 -2.818749557e+00 -2.790553751e+00 4.12 -2.590008627e+00 -2.812532201e+00 -2.790120450e+00 4.14 -2.572082288e+00 -2.805577464e+00 -2.789594979e+00 4.16 -2.553256051e+00 -2.797871630e+00 -2.788919886e+00 4.18 -2.533542569e+00 -2.789406016e+00 -2.788039194e+00 4.20 -2.512957046e+00 -2.780174854e+00 -2.786897619e+00 4.22 -2.491515689e+00 -2.770176409e+00 -2.785441398e+00 4.24 -2.469236400e+00 -2.759411545e+00 -2.783618537e+00 4.26 -2.446138459e+00 -2.747883852e+00 -2.781378669e+00 4.28 -2.422243814e+00 -2.735599460e+00 -2.778673460e+00 4.30 -2.397573952e+00 -2.722566261e+00 -2.775456491e+00 4.32 -2.372153949e+00 -2.708794441e+00 -2.771682653e+00 4.34 -2.346009725e+00 -2.694295148e+00 -2.767310703e+00 4.36 -2.319167957e+00 -2.679081620e+00 -2.762302437e+00 4.38 -2.291656880e+00 -2.663167014e+00 -2.756620802e+00 4.40 -2.263507136e+00 -2.646565856e+00 -2.750233600e+00 4.42 -2.234750062e+00 -2.629293792e+00 -2.743111800e+00 4.44 -2.205418358e+00 -2.611366845e+00 -2.735229300e+00 4.46 -2.175545148e+00 -2.592801381e+00 -2.726564092e+00 4.48 -2.145162938e+00 -2.573615697e+00 -2.717098442e+00 4.50 -2.114304146e+00 -2.553827518e+00 -2.706817623e+00 4.52 -2.083002612e+00 -2.533454332e+00 -2.695710464e+00 4.54 -2.051293679e+00 -2.512515829e+00 -2.683770809e+00 4.56 -2.019216233e+00 -2.491030647e+00 -2.670994056e+00 4.58 -1.986811892e+00 -2.469017974e+00 -2.657380630e+00 4.60 -1.954124231e+00 -2.446497480e+00 -2.642932763e+00 4.62 -1.921200663e+00 -2.423488919e+00 -2.627656328e+00 4.64 -1.888086515e+00 -2.400012125e+00 -2.611560187e+00 4.66 -1.854826089e+00 -2.376087005e+00 -2.594654482e+00 4.68 -1.821437285e+00 -2.351734372e+00 -2.576952860e+00 4.70 -1.787922796e+00 -2.326973432e+00 -2.558469508e+00 4.72 -1.754288104e+00 -2.301825002e+00 -2.539221430e+00 4.74 -1.720541166e+00 -2.276309996e+00 -2.519226657e+00 4.76 -1.686698852e+00 -2.250447970e+00 -2.498503995e+00 4.78 -1.652853155e+00 -2.224259753e+00 -2.477075066e+00 4.80 -1.619115355e+00 -2.197765984e+00 -2.454959641e+00 4.82 -1.585609752e+00 -2.170987325e+00 -2.432179780e+00 4.84 -1.552487209e+00 -2.143944984e+00 -2.408758893e+00 4.86 -1.519822566e+00 -2.116659533e+00 -2.384719411e+00 4.88 -1.487558257e+00 -2.089148379e+00 -2.360084510e+00 4.90 -1.455482850e+00 -2.061425903e+00 -2.334875912e+00 4.92 -1.423284706e+00 -2.033512029e+00 -2.309118934e+00 4.94 -1.390695815e+00 -2.005428858e+00 -2.282836208e+00 4.96 -1.357568475e+00 -1.977202349e+00 -2.256051705e+00 4.98 -1.323803640e+00 -1.948859406e+00 -2.228789292e+00 5.00 -1.289607309e+00 -1.920420903e+00 -2.201072204e+00 5.02 -1.255795694e+00 -1.891883140e+00 -2.172924399e+00 5.04 -1.222994277e+00 -1.863242931e+00 -2.144369487e+00 5.06 -1.191839700e+00 -1.834502272e+00 -2.115430514e+00 5.08 -1.162627865e+00 -1.805692381e+00 -2.086127704e+00 5.10 -1.136049353e+00 -1.776878880e+00 -2.056479442e+00 5.12 -1.112312376e+00 -1.748120878e+00 -2.026504042e+00 5.14 -1.090239497e+00 -1.719478480e+00 -1.996220618e+00 5.16 -1.068754295e+00 -1.690947119e+00 -1.965652764e+00 5.18 -1.046973575e+00 -1.662462873e+00 -1.934825915e+00 5.20 -1.023799498e+00 -1.633873752e+00 -1.903768423e+00 5.22 -9.985875733e-01 -1.605074069e+00 -1.872512700e+00 5.24 -9.710621298e-01 -1.576020971e+00 -1.841086896e+00 5.26 -9.408476945e-01 -1.546732967e+00 -1.809503140e+00 5.28 -9.078734696e-01 -1.517301112e+00 -1.777738042e+00 5.30 -8.726572830e-01 -1.488054766e+00 -1.745772915e+00 5.32 -8.357124257e-01 -1.459261669e+00 -1.713594826e+00 5.34 -7.975134461e-01 -1.431082702e+00 -1.681200816e+00 5.36 -7.585038489e-01 -1.403542880e+00 -1.648681787e+00 5.38 -7.192557656e-01 -1.376625138e+00 -1.616156979e+00 5.40 -6.804448417e-01 -1.350305127e+00 -1.583753968e+00 5.42 -6.425941466e-01 -1.324152304e+00 -1.551640576e+00 5.44 -6.060892149e-01 -1.297765195e+00 -1.519830119e+00 5.46 -5.711866093e-01 -1.270853694e+00 -1.488218521e+00 5.48 -5.379042739e-01 -1.243238323e+00 -1.456472259e+00 5.50 -5.063670224e-01 -1.215112000e+00 -1.424285206e+00 5.52 -4.766805028e-01 -1.186724534e+00 -1.391371249e+00 5.54 -4.488859028e-01 -1.158365485e+00 -1.357648690e+00 5.56 -4.229746116e-01 -1.130185848e+00 -1.323061678e+00 5.58 -3.989000703e-01 -1.102433489e+00 -1.288286940e+00 5.60 -3.765881692e-01 -1.075605542e+00 -1.254128597e+00 5.62 -3.559448638e-01 -1.049463117e+00 -1.221250581e+00 5.64 -3.368308139e-01 -1.023386314e+00 -1.190131857e+00 5.66 -3.189977094e-01 -9.969516559e-01 -1.161295783e+00 5.68 -3.023532290e-01 -9.696351095e-01 -1.135373094e+00 5.70 -2.868171352e-01 -9.409278265e-01 -1.111437162e+00 5.72 -2.723037192e-01 -9.107059861e-01 -1.088212648e+00 5.74 -2.587257393e-01 -8.788354475e-01 -1.064767149e+00 5.76 -2.459965335e-01 -8.451789984e-01 -1.039887858e+00 5.78 -2.340332305e-01 -8.098424066e-01 -1.012714624e+00 5.80 -2.227591848e-01 -7.732288727e-01 -9.829018078e-01 5.82 -2.121068001e-01 -7.356392574e-01 -9.499646057e-01 5.84 -2.020196211e-01 -6.974058657e-01 -9.137344018e-01 5.86 -1.924537860e-01 -6.588624811e-01 -8.747246064e-01 5.88 -1.833784359e-01 -6.205139687e-01 -8.334734934e-01 5.90 -1.747752082e-01 -5.828392265e-01 -7.904881808e-01 5.92 -1.666362024e-01 -5.462112997e-01 -7.462697457e-01 5.94 -1.589613715e-01 -5.109105032e-01 -7.015920351e-01 5.96 -1.517542384e-01 -4.770189531e-01 -6.572571331e-01 5.98 -1.450186136e-01 -4.446668684e-01 -6.138907616e-01 6.00 -1.387547750e-01 -4.139813703e-01 -5.719623504e-01