# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Oliveira-D-S-Cotta-M-A--Ga-As-Au # implementation = 2021--Oliveira-D-S--Ga-As-Au--LAMMPS--ipr1 # composition = As3Ga # 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 2025-07-01 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 3.113884786e+02 nan nan 0.96 2.877071314e+02 nan nan 0.98 2.659519224e+02 nan nan 1.00 2.458984109e+02 nan nan 1.02 2.274393649e+02 nan nan 1.04 2.103851573e+02 2.940231836e+02 nan 1.06 1.946705470e+02 2.735335522e+02 3.124044981e+02 1.08 1.801091892e+02 2.546723644e+02 2.915612234e+02 1.10 1.666348883e+02 2.372566278e+02 2.723366533e+02 1.12 1.541122563e+02 2.211210346e+02 2.544470631e+02 1.14 1.424806674e+02 2.061181336e+02 2.378926276e+02 1.16 1.316387435e+02 1.921071571e+02 2.222204762e+02 1.18 1.215689818e+02 1.789578016e+02 2.075194498e+02 1.20 1.121673588e+02 1.665873536e+02 1.935045855e+02 1.22 1.033556825e+02 1.549365606e+02 1.802377857e+02 1.24 9.508818384e+01 1.439750630e+02 1.678058540e+02 1.26 8.733060732e+01 1.336805764e+02 1.563300887e+02 1.28 8.006956793e+01 1.240334069e+02 1.453299303e+02 1.30 7.325356400e+01 1.150099631e+02 1.349852909e+02 1.32 6.689342513e+01 1.065649230e+02 1.252942247e+02 1.34 6.086508723e+01 9.864192851e+01 1.161923519e+02 1.36 5.518457593e+01 9.118666779e+01 1.076617276e+02 1.38 4.982766462e+01 8.415662716e+01 9.969352021e+01 1.40 4.481656801e+01 7.751784007e+01 9.220614602e+01 1.42 4.011734191e+01 7.125567000e+01 8.518656148e+01 1.44 3.571968063e+01 6.534812702e+01 7.860049734e+01 1.46 3.161652205e+01 5.977933596e+01 7.239648525e+01 1.48 2.779698699e+01 5.454130706e+01 6.658254468e+01 1.50 2.425862907e+01 4.961530882e+01 6.110658571e+01 1.52 2.099508849e+01 4.498111597e+01 5.594131936e+01 1.54 1.799636513e+01 4.062729171e+01 5.106629053e+01 1.56 1.526199269e+01 3.654215788e+01 4.645161717e+01 1.58 1.277209809e+01 3.271231572e+01 4.213926017e+01 1.60 1.050962285e+01 2.913012106e+01 3.809604834e+01 1.62 8.457241317e+00 2.579068725e+01 3.431132654e+01 1.64 6.597890441e+00 2.268764525e+01 3.077054362e+01 1.66 4.921392733e+00 1.981415046e+01 2.745641032e+01 1.68 3.416641810e+00 1.716176266e+01 2.435858474e+01 1.70 2.069772998e+00 1.471734841e+01 2.146755912e+01 1.72 8.677970857e-01 1.246623982e+01 1.877233897e+01 1.74 -2.017358394e-01 1.039316885e+01 1.625977575e+01 1.76 -1.149024904e+00 8.488466547e+00 1.392607427e+01 1.78 -1.985802413e+00 6.746605716e+00 1.176583428e+01 1.80 -2.721238421e+00 5.160806775e+00 9.771108421e+00 1.82 -3.354748109e+00 3.722059141e+00 7.935101540e+00 1.84 -3.898365711e+00 2.421093861e+00 6.248945999e+00 1.86 -4.359402607e+00 1.251329705e+00 4.707096042e+00 1.88 -4.745470964e+00 2.058090526e-01 3.301934476e+00 1.90 -5.065955821e+00 -7.259057653e-01 2.023362324e+00 1.92 -5.329183281e+00 -1.554756929e+00 8.645665782e-01 1.94 -5.542509583e+00 -2.291249718e+00 -1.814021682e-01 1.96 -5.712313737e+00 -2.942849570e+00 -1.123448557e+00 1.98 -5.837377057e+00 -3.515963831e+00 -1.968425658e+00 2.00 -5.932668373e+00 -4.018333616e+00 -2.723185623e+00 2.02 -5.995905388e+00 -4.457074325e+00 -3.386831789e+00 2.04 -6.027267192e+00 -4.836521197e+00 -3.960652694e+00 2.06 -6.028260119e+00 -5.162507973e+00 -4.451440809e+00 2.08 -6.001494137e+00 -5.439586288e+00 -4.864338852e+00 2.10 -5.950364851e+00 -5.671225669e+00 -5.204491609e+00 2.12 -5.878943117e+00 -5.860851335e+00 -5.477132767e+00 2.14 -5.790552201e+00 -6.009875791e+00 -5.688835168e+00 2.16 -5.688213985e+00 -6.118776057e+00 -5.847789923e+00 2.18 -5.575831625e+00 -6.190625480e+00 -5.962878028e+00 2.20 -5.456705060e+00 -6.230035936e+00 -6.043058754e+00 2.22 -5.332255896e+00 -6.242034697e+00 -6.097295718e+00 2.24 -5.201890120e+00 -6.231417102e+00 -6.133506511e+00 2.26 -5.069982911e+00 -6.201320750e+00 -6.155565786e+00 2.28 -4.935831687e+00 -6.154294278e+00 -6.165828634e+00 2.30 -4.800096360e+00 -6.093194278e+00 -6.161951385e+00 2.32 -4.663372591e+00 -6.020419516e+00 -6.145862996e+00 2.34 -4.526158480e+00 -5.937246255e+00 -6.118454237e+00 2.36 -4.388933018e+00 -5.843847403e+00 -6.079936763e+00 2.38 -4.252069149e+00 -5.741574610e+00 -6.030496057e+00 2.40 -4.115662941e+00 -5.631111146e+00 -5.970385318e+00 2.42 -3.980171346e+00 -5.512091265e+00 -5.899930247e+00 2.44 -3.846136563e+00 -5.385413180e+00 -5.819469611e+00 2.46 -3.714182658e+00 -5.252315474e+00 -5.729199888e+00 2.48 -3.585098873e+00 -5.114077196e+00 -5.628629474e+00 2.50 -3.459682157e+00 -4.972070330e+00 -5.517960212e+00 2.52 -3.338759229e+00 -4.827844637e+00 -5.398136737e+00 2.54 -3.223146903e+00 -4.682969931e+00 -5.271184586e+00 2.56 -3.113845914e+00 -4.539016023e+00 -5.139239232e+00 2.58 -3.010789775e+00 -4.397552725e+00 -5.004429628e+00 2.60 -2.914353586e+00 -4.260073889e+00 -4.868744935e+00 2.62 -2.832489154e+00 -4.127367213e+00 -4.733673844e+00 2.64 -2.878752383e+00 -4.000188586e+00 -4.600585023e+00 2.66 -2.924012875e+00 -3.879410140e+00 -4.470638441e+00 2.68 -2.964619774e+00 -3.765460920e+00 -4.344234483e+00 2.70 -2.998264120e+00 -3.658633030e+00 -4.218453776e+00 2.72 -3.022100378e+00 -3.558860395e+00 -4.097076393e+00 2.74 -3.037043566e+00 -3.465460004e+00 -3.977593690e+00 2.76 -3.045229125e+00 -3.377687152e+00 -3.859872487e+00 2.78 -3.047372757e+00 -3.294797131e+00 -3.743914226e+00 2.80 -3.043310225e+00 -3.216052996e+00 -3.629748520e+00 2.82 -3.033729726e+00 -3.140874898e+00 -3.517719362e+00 2.84 -3.021541759e+00 -3.068829054e+00 -3.408463892e+00 2.86 -3.009318999e+00 -3.028829603e+00 -3.302629833e+00 2.88 -2.998278193e+00 -3.038613092e+00 -3.200863989e+00 2.90 -2.984632793e+00 -3.040172285e+00 -3.103811983e+00 2.92 -2.963807918e+00 -3.071135954e+00 -3.012117752e+00 2.94 -2.932695290e+00 -3.098142528e+00 -2.975026095e+00 2.96 -2.889524099e+00 -3.117176139e+00 -3.010307034e+00 2.98 -2.836460568e+00 -3.129029333e+00 -3.041001512e+00 3.00 -2.777040605e+00 -3.133542022e+00 -3.068532732e+00 3.02 -2.714105202e+00 -3.130470621e+00 -3.091419856e+00 3.04 -2.649947178e+00 -3.119826835e+00 -3.107562786e+00 3.06 -2.586752269e+00 -3.102187562e+00 -3.117533163e+00 3.08 -2.526228731e+00 -3.078901189e+00 -3.122777893e+00 3.10 -2.469591736e+00 -3.052465913e+00 -3.124316563e+00 3.12 -2.417555636e+00 -3.025302149e+00 -3.122341476e+00 3.14 -2.370694786e+00 -2.998821098e+00 -3.116757613e+00 3.16 -2.329501171e+00 -2.970165151e+00 -3.107463832e+00 3.18 -2.294249001e+00 -2.937204505e+00 -3.094842245e+00 3.20 -2.264996541e+00 -2.897715671e+00 -3.079954940e+00 3.22 -2.241225158e+00 -2.850275115e+00 -3.063599365e+00 3.24 -2.221212136e+00 -2.796561238e+00 -3.046398119e+00 3.26 -2.203274365e+00 -2.738227311e+00 -3.028224653e+00 3.28 -2.185783814e+00 -2.677567527e+00 -3.006241872e+00 3.30 -2.167856054e+00 -2.617223886e+00 -2.977515576e+00 3.32 -2.149266773e+00 -2.559044187e+00 -2.939532496e+00 3.34 -2.129402767e+00 -2.504218083e+00 -2.890288201e+00 3.36 -2.109574379e+00 -2.453404773e+00 -2.830417733e+00 3.38 -2.089199876e+00 -2.406775840e+00 -2.763162726e+00 3.40 -2.068740244e+00 -2.364246260e+00 -2.691671912e+00 3.42 -2.048747801e+00 -2.325573558e+00 -2.618778823e+00 3.44 -2.029820550e+00 -2.290605608e+00 -2.546976972e+00 3.46 -2.012563764e+00 -2.259524629e+00 -2.478405168e+00 3.48 -1.997580507e+00 -2.232478351e+00 -2.416705777e+00 3.50 -1.984988686e+00 -2.209523238e+00 -2.356095422e+00 3.52 -1.974560903e+00 -2.190720810e+00 -2.299956911e+00 3.54 -1.966131261e+00 -2.175993352e+00 -2.248965023e+00 3.56 -1.959719944e+00 -2.164770559e+00 -2.203650231e+00 3.58 -1.956488344e+00 -2.156455255e+00 -2.164393658e+00 3.60 -1.955353232e+00 -2.150588663e+00 -2.131346050e+00 3.62 -1.954123221e+00 -2.146812005e+00 -2.103531284e+00 3.64 -1.952224304e+00 -2.144832538e+00 -2.079199668e+00 3.66 -1.950736050e+00 -2.143476765e+00 -2.057236566e+00 3.68 -1.950829340e+00 -2.140017201e+00 -2.036987924e+00 3.70 -1.951791393e+00 -2.132406844e+00 -2.018143710e+00 3.72 -1.952377886e+00 -2.119604728e+00 -2.000696108e+00 3.74 -1.952056362e+00 -2.101301741e+00 -1.984831538e+00 3.76 -1.950268420e+00 -2.077693489e+00 -1.970843626e+00 3.78 -1.946414686e+00 -2.049236614e+00 -1.958900919e+00 3.80 -1.939852063e+00 -2.016302789e+00 -1.946990502e+00 3.82 -1.929887318e+00 -1.979505537e+00 -1.932511071e+00 3.84 -1.915766517e+00 -1.939674612e+00 -1.914168923e+00 3.86 -1.896659830e+00 -1.897759441e+00 -1.891620733e+00 3.88 -1.871667586e+00 -1.854752262e+00 -1.865145818e+00 3.90 -1.840182330e+00 -1.811628345e+00 -1.835391985e+00 3.92 -1.801943895e+00 -1.769274699e+00 -1.803814662e+00 3.94 -1.756787384e+00 -1.728375647e+00 -1.774992760e+00 3.96 -1.704661431e+00 -1.689442229e+00 -1.749040140e+00 3.98 -1.645649407e+00 -1.652822546e+00 -1.722759782e+00 4.00 -1.579985407e+00 -1.618702178e+00 -1.693210718e+00 4.02 -1.508068051e+00 -1.587109958e+00 -1.659337325e+00 4.04 -1.430471404e+00 -1.557927206e+00 -1.622376630e+00 4.06 -1.347952284e+00 -1.530898823e+00 -1.585347392e+00 4.08 -1.261453284e+00 -1.505644866e+00 -1.552001119e+00 4.10 -1.172100834e+00 -1.481671447e+00 -1.525545370e+00 4.12 -1.081197712e+00 -1.458433207e+00 -1.507384210e+00 4.14 -9.902094670e-01 -1.435709604e+00 -1.496166207e+00 4.16 -9.007443248e-01 -1.413443676e+00 -1.490162207e+00 4.18 -8.145262417e-01 -1.391576275e+00 -1.489344982e+00 4.20 -7.333609052e-01 -1.370049914e+00 -1.493689461e+00 4.22 -6.590723604e-01 -1.348813281e+00 -1.503076966e+00 4.24 -5.925090453e-01 -1.327825409e+00 -1.517304662e+00 4.26 -5.331884160e-01 -1.307059432e+00 -1.535189271e+00 4.28 -4.807751647e-01 -1.286505854e+00 -1.554898506e+00 4.30 -4.348617884e-01 -1.266175267e+00 -1.575710408e+00 4.32 -3.949054955e-01 -1.246100482e+00 -1.596927924e+00 4.34 -3.602834594e-01 -1.226398140e+00 -1.617945505e+00 4.36 -3.303878501e-01 -1.207422875e+00 -1.638413961e+00 4.38 -3.045789893e-01 -1.189604555e+00 -1.658050352e+00 4.40 -2.821854219e-01 -1.173398775e+00 -1.676586315e+00 4.42 -2.625218507e-01 -1.159282050e+00 -1.693767926e+00 4.44 -2.449045952e-01 -1.147745827e+00 -1.709354717e+00 4.46 -2.286642953e-01 -1.139289339e+00 -1.723117869e+00 4.48 -2.131556027e-01 -1.134368245e+00 -1.734837616e+00 4.50 -1.977636225e-01 -1.132805368e+00 -1.744299876e+00 4.52 -1.819068890e-01 -1.133929184e+00 -1.751292129e+00 4.54 -1.650366874e-01 -1.137032202e+00 -1.755598536e+00 4.56 -1.466365003e-01 -1.141393310e+00 -1.756994269e+00 4.58 -1.267234437e-01 -1.146286137e+00 -1.755239022e+00 4.60 -1.063482286e-01 -1.150984466e+00 -1.750069621e+00 4.62 -8.669408545e-02 -1.154764646e+00 -1.741191648e+00 4.64 -6.857316943e-02 -1.156904968e+00 -1.728269930e+00 4.66 -5.210771603e-02 -1.156682007e+00 -1.710917737e+00 4.68 -3.731950734e-02 -1.153363899e+00 -1.688684477e+00 4.70 -2.420755060e-02 -1.146200522e+00 -1.661041629e+00 4.72 -1.279025653e-02 -1.134410484e+00 -1.627366625e+00 4.74 -3.068533066e-03 -1.117164777e+00 -1.586924322e+00 4.76 4.923044043e-03 -1.093734833e+00 -1.539038321e+00 4.78 1.097737198e-02 -1.063901053e+00 -1.483599989e+00 4.80 1.488634876e-02 -1.027510503e+00 -1.420634886e+00 4.82 1.647808884e-02 -9.843539966e-01 -1.350192865e+00 4.84 1.559295751e-02 -9.341775398e-01 -1.272373052e+00 4.86 1.204651013e-02 -8.770342685e-01 -1.187347875e+00 4.88 5.588260028e-03 -8.134108582e-01 -1.095385988e+00 4.90 -4.084865004e-03 -7.438669626e-01 -9.968737361e-01 4.92 -1.462162206e-02 -6.690290124e-01 -8.923347918e-01 4.94 -2.389704322e-02 -5.896065717e-01 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