# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Starikov-S-V-Lopanitsyna-N-Y-Smirnova-D-E-Makarov-S-V--Si-Au # implementation = 2018--Starikov-S-V--Si-Au--LAMMPS--ipr1 # composition = Au3Si # 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 3.181294995e+02 nan nan 0.98 2.923629060e+02 nan nan 1.00 2.686288506e+02 nan nan 1.02 2.466449504e+02 nan nan 1.04 2.263550556e+02 nan nan 1.06 2.076632854e+02 3.013274963e+02 nan 1.08 1.905330224e+02 2.781682556e+02 3.144216036e+02 1.10 1.749066412e+02 2.572724203e+02 2.911049532e+02 1.12 1.606956843e+02 2.380101177e+02 2.694701481e+02 1.14 1.477947551e+02 2.202337352e+02 2.494704139e+02 1.16 1.360878153e+02 2.037974672e+02 2.310464102e+02 1.18 1.254748674e+02 1.885749076e+02 2.141244821e+02 1.20 1.158506213e+02 1.745066613e+02 1.986356328e+02 1.22 1.071243049e+02 1.615371746e+02 1.844969128e+02 1.24 9.918614596e+01 1.495958131e+02 1.714390255e+02 1.26 9.194947681e+01 1.386522060e+02 1.595584849e+02 1.28 8.533568549e+01 1.286550278e+02 1.486734047e+02 1.30 7.928294751e+01 1.195253180e+02 1.386078681e+02 1.32 7.374224965e+01 1.111802898e+02 1.292662648e+02 1.34 6.866413513e+01 1.035566046e+02 1.205857701e+02 1.36 6.400829735e+01 9.657896903e+01 1.125081487e+02 1.38 5.973705006e+01 9.016672833e+01 1.049970456e+02 1.40 5.580113801e+01 8.424563447e+01 9.801737953e+01 1.42 5.216427861e+01 7.877651365e+01 9.153310274e+01 1.44 4.853001941e+01 7.372221970e+01 8.551492797e+01 1.46 4.534175880e+01 6.904564011e+01 7.995013087e+01 1.48 4.229887847e+01 6.470887718e+01 7.480245466e+01 1.50 3.938628301e+01 6.067721619e+01 7.003490744e+01 1.52 3.660461531e+01 5.673818495e+01 6.561800086e+01 1.54 3.394963914e+01 5.322144109e+01 6.152354681e+01 1.56 3.141320938e+01 4.988927259e+01 5.772079832e+01 1.58 2.887633117e+01 4.673273200e+01 5.418379877e+01 1.60 2.652547921e+01 4.373479105e+01 5.089024674e+01 1.62 2.426454936e+01 4.087829362e+01 4.783936889e+01 1.64 2.210390280e+01 3.815392018e+01 4.501119469e+01 1.66 2.005085184e+01 3.556196751e+01 4.238743574e+01 1.68 1.811175542e+01 3.310241994e+01 3.994541015e+01 1.70 1.629218510e+01 3.077448657e+01 3.766289136e+01 1.72 1.459197831e+01 2.858146849e+01 3.551844664e+01 1.74 1.302249804e+01 2.652383808e+01 3.349906827e+01 1.76 1.148501129e+01 2.434011796e+01 3.119649038e+01 1.78 1.013081862e+01 2.247524802e+01 2.931884315e+01 1.80 8.869511235e+00 2.066541816e+01 2.745368400e+01 1.82 7.695747133e+00 1.890979380e+01 2.560360786e+01 1.84 6.593194403e+00 1.721510521e+01 2.377179907e+01 1.86 5.561811180e+00 1.558431166e+01 2.196125635e+01 1.88 4.605662790e+00 1.401830706e+01 2.017880308e+01 1.90 3.721778418e+00 1.251854372e+01 1.843364914e+01 1.92 2.906082166e+00 1.108761473e+01 1.673241781e+01 1.94 2.155362716e+00 9.727675803e+00 1.508341471e+01 1.96 1.467055472e+00 8.440084223e+00 1.349407246e+01 1.98 8.376542665e-01 7.226675444e+00 1.197376915e+01 2.00 2.634356603e-01 6.088307315e+00 1.053059805e+01 2.02 -2.601024801e-01 5.025869110e+00 9.169449603e+00 2.04 -7.355244500e-01 4.040410273e+00 7.893959172e+00 2.06 -1.164502370e+00 3.133191629e+00 6.706091523e+00 2.08 -1.549093046e+00 2.302831099e+00 5.598662932e+00 2.10 -1.891887186e+00 1.549121669e+00 4.574124938e+00 2.12 -2.195336394e+00 8.677314781e-01 3.630239133e+00 2.14 -2.461596172e+00 2.532978287e-01 2.763137898e+00 2.16 -2.692901697e+00 -2.998721092e-01 1.969880630e+00 2.18 -2.891307392e+00 -7.972713697e-01 1.247651107e+00 2.20 -3.058380336e+00 -1.243300439e+00 5.936487205e-01 2.22 -3.195379686e+00 -1.639573289e+00 5.536777057e-03 2.24 -3.305338444e+00 -1.989230903e+00 -5.201329882e-01 2.26 -3.391646986e+00 -2.295573202e+00 -9.883316159e-01 2.28 -3.455921055e+00 -2.561692959e+00 -1.404777440e+00 2.30 -3.517098354e+00 -2.790642844e+00 -1.775145907e+00 2.32 -3.573665687e+00 -2.985495189e+00 -2.105047995e+00 2.34 -3.613007529e+00 -3.149800326e+00 -2.400085428e+00 2.36 -3.637316336e+00 -3.287156763e+00 -2.661882800e+00 2.38 -3.649859953e+00 -3.400948377e+00 -2.889559900e+00 2.40 -3.654332747e+00 -3.494641336e+00 -3.085222077e+00 2.42 -3.653891019e+00 -3.569924883e+00 -3.251177377e+00 2.44 -3.649151050e+00 -3.628067979e+00 -3.389848159e+00 2.46 -3.637974245e+00 -3.671718867e+00 -3.503747211e+00 2.48 -3.672409107e+00 -3.702163142e+00 -3.595372350e+00 2.50 -3.735887678e+00 -3.721170807e+00 -3.667208235e+00 2.52 -3.793597327e+00 -3.752697213e+00 -3.721654505e+00 2.54 -3.833314456e+00 -3.773257293e+00 -3.760504770e+00 2.56 -3.853602349e+00 -3.783707966e+00 -3.784754652e+00 2.58 -3.857373042e+00 -3.785250894e+00 -3.823554985e+00 2.60 -3.849617793e+00 -3.780666525e+00 -3.851057414e+00 2.62 -3.835665472e+00 -3.772862610e+00 -3.865291160e+00 2.64 -3.820013895e+00 -3.763783341e+00 -3.868555092e+00 2.66 -3.804784521e+00 -3.754451577e+00 -3.864511149e+00 2.68 -3.789687316e+00 -3.764244644e+00 -3.855828369e+00 2.70 -3.773406969e+00 -3.820889063e+00 -3.843073616e+00 2.72 -3.753970186e+00 -3.888075962e+00 -3.825556167e+00 2.74 -3.728633658e+00 -3.938992191e+00 -3.803067005e+00 2.76 -3.695998539e+00 -3.967984613e+00 -3.775867205e+00 2.78 -3.655565370e+00 -3.978448698e+00 -3.781815147e+00 2.80 -3.607507693e+00 -3.976016366e+00 -3.838231007e+00 2.82 -3.552808017e+00 -3.965714224e+00 -3.895559855e+00 2.84 -3.493350710e+00 -3.950897631e+00 -3.934470634e+00 2.86 -3.431253944e+00 -3.933240020e+00 -3.952257419e+00 2.88 -3.368613717e+00 -3.913467251e+00 -3.953875700e+00 2.90 -3.307279095e+00 -3.891861516e+00 -3.946038989e+00 2.92 -3.248746884e+00 -3.868275903e+00 -3.934059323e+00 2.94 -3.193832820e+00 -3.842430537e+00 -3.920965252e+00 2.96 -3.141054370e+00 -3.813686459e+00 -3.907722080e+00 2.98 -3.088073962e+00 -3.780821115e+00 -3.893803708e+00 3.00 -3.032736042e+00 -3.742909378e+00 -3.878222082e+00 3.02 -2.973323089e+00 -3.699510975e+00 -3.859969037e+00 3.04 -2.908830553e+00 -3.650705417e+00 -3.838148817e+00 3.06 -2.839139112e+00 -3.597497293e+00 -3.811996046e+00 3.08 -2.765357497e+00 -3.541496158e+00 -3.781256151e+00 3.10 -2.691234875e+00 -3.484100721e+00 -3.746285959e+00 3.12 -2.618699060e+00 -3.426223736e+00 -3.707105355e+00 3.14 -2.548479118e+00 -3.368871383e+00 -3.663861206e+00 3.16 -2.482037578e+00 -3.313194675e+00 -3.617211330e+00 3.18 -2.420292223e+00 -3.258823571e+00 -3.567993499e+00 3.20 -2.363502718e+00 -3.205152561e+00 -3.517033012e+00 3.22 -2.311541095e+00 -3.151959944e+00 -3.465066178e+00 3.24 -2.263964029e+00 -3.099137372e+00 -3.412751759e+00 3.26 -2.219908360e+00 -3.045048795e+00 -3.360718682e+00 3.28 -2.178013884e+00 -2.989099143e+00 -3.309531887e+00 3.30 -2.136952250e+00 -2.931646717e+00 -3.259706173e+00 3.32 -2.095754228e+00 -2.873145158e+00 -3.211411017e+00 3.34 -2.053943371e+00 -2.814354314e+00 -3.163570563e+00 3.36 -2.011299537e+00 -2.756668757e+00 -3.114826804e+00 3.38 -1.967891388e+00 -2.701146145e+00 -3.063941994e+00 3.40 -1.924133066e+00 -2.648395751e+00 -3.009860272e+00 3.42 -1.880862496e+00 -2.598678392e+00 -2.951783213e+00 3.44 -1.839808860e+00 -2.551986715e+00 -2.889331801e+00 3.46 -1.800803238e+00 -2.507842227e+00 -2.822280954e+00 3.48 -1.763454631e+00 -2.465347010e+00 -2.750452831e+00 3.50 -1.728262696e+00 -2.423589636e+00 -2.674890114e+00 3.52 -1.695520696e+00 -2.381741001e+00 -2.597516734e+00 3.54 -1.665359719e+00 -2.339090063e+00 -2.520017789e+00 3.56 -1.637746151e+00 -2.294940155e+00 -2.443839743e+00 3.58 -1.612529164e+00 -2.248654069e+00 -2.370274399e+00 3.60 -1.588795131e+00 -2.199771359e+00 -2.299078838e+00 3.62 -1.565862396e+00 -2.148050485e+00 -2.230193654e+00 3.64 -1.543552660e+00 -2.094044696e+00 -2.163959101e+00 3.66 -1.521723870e+00 -2.039204736e+00 -2.100629326e+00 3.68 -1.500222209e+00 -1.984963169e+00 -2.040392411e+00 3.70 -1.478892699e+00 -1.932586688e+00 -1.983382599e+00 3.72 -1.457660486e+00 -1.883100546e+00 -1.929688477e+00 3.74 -1.436493207e+00 -1.837229307e+00 -1.879357386e+00 3.76 -1.415358788e+00 -1.795367693e+00 -1.832396947e+00 3.78 -1.394224781e+00 -1.757592932e+00 -1.788723220e+00 3.80 -1.373058632e+00 -1.723639534e+00 -1.748130503e+00 3.82 -1.351826938e+00 -1.691815917e+00 -1.710414935e+00 3.84 -1.330498640e+00 -1.661441651e+00 -1.675389110e+00 3.86 -1.309061922e+00 -1.632451650e+00 -1.642944955e+00 3.88 -1.287523256e+00 -1.604804492e+00 -1.612991899e+00 3.90 -1.265899195e+00 -1.578440840e+00 -1.585417222e+00 3.92 -1.244208739e+00 -1.553283774e+00 -1.560082993e+00 3.94 -1.222473532e+00 -1.529238637e+00 -1.536824452e+00 3.96 -1.200716577e+00 -1.506193379e+00 -1.515450392e+00 3.98 -1.178924102e+00 -1.484019009e+00 -1.495761529e+00 4.00 -1.157041467e+00 -1.462569384e+00 -1.477631668e+00 4.02 -1.135005264e+00 -1.441682235e+00 -1.460958288e+00 4.04 -1.112745748e+00 -1.421177793e+00 -1.445628958e+00 4.06 -1.090185900e+00 -1.400859100e+00 -1.431518420e+00 4.08 -1.067241197e+00 -1.380510656e+00 -1.418487149e+00 4.10 -1.043818195e+00 -1.359914692e+00 -1.406381223e+00 4.12 -1.019775891e+00 -1.338929825e+00 -1.395035949e+00 4.14 -9.949240262e-01 -1.317457992e+00 -1.384307445e+00 4.16 -9.690663764e-01 -1.295478295e+00 -1.374159068e+00 4.18 -9.419944842e-01 -1.272993151e+00 -1.364588856e+00 4.20 -9.134845794e-01 -1.250013659e+00 -1.355586296e+00 4.22 -8.832961442e-01 -1.226560213e+00 -1.347111592e+00 4.24 -8.512984688e-01 -1.202664481e+00 -1.339109435e+00 4.26 -8.176173148e-01 -1.178370696e+00 -1.331506080e+00 4.28 -7.824240625e-01 -1.153737036e+00 -1.324205454e+00 4.30 -7.459086294e-01 -1.128837129e+00 -1.317088841e+00 4.32 -7.082809772e-01 -1.103760506e+00 -1.310014486e+00 4.34 -6.697726296e-01 -1.078614019e+00 -1.302820415e+00 4.36 -6.305698215e-01 -1.053490935e+00 -1.295327091e+00 4.38 -5.907796896e-01 -1.028399568e+00 -1.287341417e+00 4.40 -5.505111856e-01 -1.003332925e+00 -1.278717292e+00 4.42 -5.098822988e-01 -9.782861120e-01 -1.269381405e+00 4.44 -4.690308708e-01 -9.532678412e-01 -1.259240523e+00 4.46 -4.281305833e-01 -9.283172088e-01 -1.248230515e+00 4.48 -3.873705844e-01 -9.034820168e-01 -1.236288058e+00 4.50 -3.469106153e-01 -8.788146577e-01 -1.223345510e+00 4.52 -3.067344644e-01 -8.543707574e-01 -1.209330031e+00 4.54 -2.667701184e-01 -8.302088978e-01 -1.194163330e+00 4.56 -2.269382343e-01 -8.063886745e-01 -1.177760391e+00 4.58 -1.871533578e-01 -7.829697311e-01 -1.160029139e+00 4.60 -1.474679684e-01 -7.600093204e-01 -1.140868766e+00 4.62 -1.082126573e-01 -7.375181336e-01 -1.120168882e+00 4.64 -6.970827737e-02 -7.154126868e-01 -1.097809082e+00 4.66 -3.277686231e-02 -6.935834043e-01 -1.073656083e+00 4.68 1.099905645e-03 -6.719049610e-01 -1.047563388e+00 4.70 3.084080951e-02 -6.502338269e-01 -1.019368868e+00 4.72 5.583857315e-02 -6.284088758e-01 -9.888955353e-01 4.74 7.594141954e-02 -6.063330314e-01 -9.560605965e-01 4.76 9.140485358e-02 -5.840182431e-01 -9.209403002e-01 4.78 1.028237904e-01 -5.614775989e-01 -8.836321540e-01 4.80 1.109406249e-01 -5.387175958e-01 -8.442468478e-01 4.82 1.164762756e-01 -5.157390505e-01 -8.029105564e-01 4.84 1.200441957e-01 -4.925381046e-01 -7.597682354e-01 4.86 1.220937420e-01 -4.691060827e-01 -7.149861009e-01 4.88 1.227966098e-01 -4.453881476e-01 -6.687545953e-01 4.90 1.220750573e-01 -4.212820214e-01 -6.212901353e-01 4.92 1.196660216e-01 -3.967078221e-01 -5.728379952e-01 4.94 1.151948553e-01 -3.716166508e-01 -5.236733760e-01 4.96 1.082498942e-01 -3.459933807e-01 -4.741025839e-01 4.98 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