# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Ti-Al-Mn # implementation = 2025--Sharifi-H--Ti-Al-Mn--LAMMPS--ipr1 # composition = Al3Ti # 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 2.781232884e+02 nan nan 0.92 2.617355989e+02 nan nan 0.94 2.460496505e+02 nan nan 0.96 2.310544864e+02 nan nan 0.98 2.167294383e+02 3.062922259e+02 nan 1.00 2.030394518e+02 2.899414239e+02 nan 1.02 1.899849245e+02 2.741545324e+02 2.608831526e+02 1.04 1.775634469e+02 2.589557783e+02 2.471616863e+02 1.06 1.657679874e+02 2.443591805e+02 2.338883724e+02 1.08 1.545878574e+02 2.303708495e+02 2.210815393e+02 1.10 1.440094671e+02 2.169907574e+02 2.087518245e+02 1.12 1.340169252e+02 2.042141056e+02 1.969038834e+02 1.14 1.245925271e+02 1.920323880e+02 1.855377502e+02 1.16 1.157171579e+02 1.804342218e+02 1.746499447e+02 1.18 1.073706320e+02 1.694060025e+02 1.642343826e+02 1.20 9.953197957e+01 1.589324229e+02 1.542831332e+02 1.22 9.217969676e+01 1.489968893e+02 1.447870447e+02 1.24 8.529196680e+01 1.395818577e+02 1.357362475e+02 1.26 7.884685127e+01 1.306691064e+02 1.271205392e+02 1.28 7.282245749e+01 1.222399600e+02 1.189296501e+02 1.30 6.719708386e+01 1.142754780e+02 1.111533931e+02 1.32 6.194934462e+01 1.067566117e+02 1.037817031e+02 1.34 5.705828117e+01 9.966433509e+01 9.680458089e+01 1.36 5.250345597e+01 9.297975415e+01 9.021196287e+01 1.38 4.826502984e+01 8.668419987e+01 8.399354265e+01 1.40 4.432382510e+01 8.075930604e+01 7.813857676e+01 1.42 4.066137564e+01 7.518707477e+01 7.263570490e+01 1.44 3.725996509e+01 6.994993113e+01 6.747281211e+01 1.46 3.410265409e+01 6.503076670e+01 6.263695186e+01 1.48 3.117329803e+01 6.041297637e+01 5.811434343e+01 1.50 2.845655663e+01 5.608048966e+01 5.389044482e+01 1.52 2.593789633e+01 5.201779384e+01 4.995008992e+01 1.54 2.360358428e+01 4.820995074e+01 4.627767479e+01 1.56 2.144067671e+01 4.464260810e+01 4.285737419e+01 1.58 1.943700316e+01 4.130200638e+01 3.967336825e+01 1.60 1.758114661e+01 3.817498122e+01 3.671006068e+01 1.62 1.586242034e+01 3.524896235e+01 3.395227325e+01 1.64 1.427084211e+01 3.251196922e+01 3.138540808e+01 1.66 1.279710660e+01 2.995260373e+01 2.899557285e+01 1.68 1.143256875e+01 2.756004057e+01 2.676966757e+01 1.70 1.016921623e+01 2.532401541e+01 2.469543566e+01 1.72 8.999616826e+00 2.323481134e+01 2.276148368e+01 1.74 7.916886809e+00 2.128324374e+01 2.095727548e+01 1.76 6.914661159e+00 1.946064318e+01 1.927310637e+01 1.78 5.987064049e+00 1.775884571e+01 1.770006337e+01 1.80 5.128679601e+00 1.617017714e+01 1.622997641e+01 1.82 4.334521538e+00 1.468743547e+01 1.485536454e+01 1.84 3.600011515e+00 1.330385888e+01 1.356938052e+01 1.86 2.920939030e+00 1.201308807e+01 1.236575613e+01 1.88 2.293442927e+00 1.080914865e+01 1.123874979e+01 1.90 1.713958897e+00 9.686434224e+00 1.018309760e+01 1.92 1.179167616e+00 8.639689610e+00 9.193968344e+00 1.94 6.859772965e-01 7.663994155e+00 8.266922606e+00 1.96 2.315080089e-01 6.754743806e+00 7.397876066e+00 1.98 -1.869228664e-01 5.907628676e+00 6.583066657e+00 2.00 -5.718141598e-01 5.118615145e+00 5.819025353e+00 2.02 -9.254934582e-01 4.383930989e+00 5.102549744e+00 2.04 -1.250128417e+00 3.700051728e+00 4.430680596e+00 2.06 -1.547735083e+00 3.063698687e+00 3.800692042e+00 2.08 -1.820190028e+00 2.471816273e+00 3.210064325e+00 2.10 -2.069241254e+00 1.921568840e+00 2.656484193e+00 2.12 -2.296516668e+00 1.410312100e+00 2.137806884e+00 2.14 -2.503531913e+00 9.355698845e-01 1.652026386e+00 2.16 -2.691697647e+00 4.950243945e-01 1.197265163e+00 2.18 -2.862326354e+00 8.650705375e-02 7.717651513e-01 2.20 -3.016638769e+00 -2.920101888e-01 3.738796665e-01 2.22 -3.155769980e+00 -6.424231118e-01 2.066088027e-03 2.24 -3.280775251e+00 -9.665030540e-01 -3.451207898e-01 2.26 -3.392636087e+00 -1.265905831e+00 -6.690370730e-01 2.28 -3.492267359e+00 -1.542183918e+00 -9.709630725e-01 2.30 -3.580522732e+00 -1.796794729e+00 -1.252110880e+00 2.32 -3.658198937e+00 -2.031106433e+00 -1.513628412e+00 2.34 -3.726039685e+00 -2.246397806e+00 -1.756603038e+00 2.36 -3.784782752e+00 -2.443851774e+00 -1.982064941e+00 2.38 -3.835240178e+00 -2.624577502e+00 -2.190990224e+00 2.40 -3.878173564e+00 -2.789618737e+00 -2.384303792e+00 2.42 -3.914256576e+00 -2.939957617e+00 -2.562882048e+00 2.44 -3.944070318e+00 -3.076518238e+00 -2.727555418e+00 2.46 -3.968140520e+00 -3.200169996e+00 -2.879110708e+00 2.48 -3.986946050e+00 -3.311730715e+00 -3.018293339e+00 2.50 -4.000923154e+00 -3.411983027e+00 -3.145809445e+00 2.52 -4.010469312e+00 -3.501713309e+00 -3.262327856e+00 2.54 -4.015946733e+00 -3.581666310e+00 -3.368481981e+00 2.56 -4.017685506e+00 -3.652533988e+00 -3.464871585e+00 2.58 -4.015986467e+00 -3.714959250e+00 -3.552064482e+00 2.60 -4.011123800e+00 -3.769539431e+00 -3.630598146e+00 2.62 -4.003347418e+00 -3.816829522e+00 -3.700981238e+00 2.64 -3.992885133e+00 -3.857345191e+00 -3.763695072e+00 2.66 -3.979944668e+00 -3.891565590e+00 -3.819195007e+00 2.68 -3.964715489e+00 -3.919935948e+00 -3.867911774e+00 2.70 -3.947370494e+00 -3.942864277e+00 -3.910244151e+00 2.72 -3.928067565e+00 -3.960714650e+00 -3.946546720e+00 2.74 -3.907199705e+00 -3.973824378e+00 -3.977153652e+00 2.76 -3.886936290e+00 -3.982508668e+00 -4.002383851e+00 2.78 -3.864832739e+00 -3.987062143e+00 -4.022541576e+00 2.80 -3.838986610e+00 -3.987760257e+00 -4.037917024e+00 2.82 -3.811789998e+00 -3.984860615e+00 -4.048786883e+00 2.84 -3.783335928e+00 -3.978604189e+00 -4.055415047e+00 2.86 -3.753709869e+00 -3.969216455e+00 -4.058063186e+00 2.88 -3.722992988e+00 -3.956915206e+00 -4.057006237e+00 2.90 -3.691277276e+00 -3.941950139e+00 -4.052476704e+00 2.92 -3.658653460e+00 -3.924569941e+00 -4.044813042e+00 2.94 -3.625203521e+00 -3.905001735e+00 -4.034312026e+00 2.96 -3.591001565e+00 -3.883452872e+00 -4.021236050e+00 2.98 -3.556114675e+00 -3.860112702e+00 -4.005825446e+00 3.00 -3.520603704e+00 -3.835154250e+00 -3.988300173e+00 3.02 -3.484524045e+00 -3.808735810e+00 -3.968861379e+00 3.04 -3.447926355e+00 -3.781002540e+00 -3.947692860e+00 3.06 -3.410857278e+00 -3.752087754e+00 -3.924962414e+00 3.08 -3.373360142e+00 -3.722113878e+00 -3.900823095e+00 3.10 -3.335475660e+00 -3.691194828e+00 -3.875414377e+00 3.12 -3.297242635e+00 -3.659436315e+00 -3.848863234e+00 3.14 -3.258698668e+00 -3.626937169e+00 -3.821285136e+00 3.16 -3.219880871e+00 -3.593790320e+00 -3.792784978e+00 3.18 -3.180826579e+00 -3.560083618e+00 -3.763457939e+00 3.20 -3.141574055e+00 -3.525900472e+00 -3.733390282e+00 3.22 -3.102163152e+00 -3.491320273e+00 -3.702660099e+00 3.24 -3.062635919e+00 -3.456418568e+00 -3.671338003e+00 3.26 -3.023037099e+00 -3.421266969e+00 -3.639487772e+00 3.28 -2.983414466e+00 -3.385932798e+00 -3.607166957e+00 3.30 -2.943818955e+00 -3.350478487e+00 -3.574427448e+00 3.32 -2.904304510e+00 -3.314960810e+00 -3.541316012e+00 3.34 -2.864927603e+00 -3.279430026e+00 -3.507874794e+00 3.36 -2.825746371e+00 -3.243929056e+00 -3.474141801e+00 3.38 -2.786819371e+00 -3.208492838e+00 -3.440151369e+00 3.40 -2.748203972e+00 -3.173147967e+00 -3.405934603e+00 3.42 -2.709954448e+00 -3.137912748e+00 -3.371519816e+00 3.44 -2.672119919e+00 -3.102797681e+00 -3.336932956e+00 3.46 -2.634742293e+00 -3.067806416e+00 -3.302198028e+00 3.48 -2.597854424e+00 -3.032937082e+00 -3.267314168e+00 3.50 -2.561478690e+00 -2.998183896e+00 -3.231700731e+00 3.52 -2.525626165e+00 -2.963538921e+00 -3.193791836e+00 3.54 -2.490296517e+00 -2.928993792e+00 -3.156191088e+00 3.56 -2.455478675e+00 -2.894541297e+00 -3.120908655e+00 3.58 -2.421152205e+00 -2.860176693e+00 -3.085608107e+00 3.60 -2.387289276e+00 -2.825898674e+00 -3.050311707e+00 3.62 -2.353857007e+00 -2.791709986e+00 -3.015043182e+00 3.64 -2.320819963e+00 -2.757617683e+00 -2.979828021e+00 3.66 -2.288142554e+00 -2.723633068e+00 -2.944693697e+00 3.68 -2.255791147e+00 -2.689771391e+00 -2.909669776e+00 3.70 -2.223735708e+00 -2.656051357e+00 -2.874787894e+00 3.72 -2.191950911e+00 -2.622494512e+00 -2.840081562e+00 3.74 -2.160416690e+00 -2.589124536e+00 -2.805585798e+00 3.76 -2.129118273e+00 -2.555966488e+00 -2.771336547e+00 3.78 -2.098045815e+00 -2.523046000e+00 -2.737369910e+00 3.80 -2.067193738e+00 -2.490388442e+00 -2.703721188e+00 3.82 -2.036559927e+00 -2.458018055e+00 -2.670423786e+00 3.84 -2.006144894e+00 -2.425957091e+00 -2.637508028e+00 3.86 -1.975951002e+00 -2.394224977e+00 -2.604999983e+00 3.88 -1.945981824e+00 -2.362837562e+00 -2.572920364e+00 3.90 -1.916241633e+00 -2.331806505e+00 -2.541283627e+00 3.92 -1.886735050e+00 -2.301138844e+00 -2.510097338e+00 3.94 -1.857466806e+00 -2.270836800e+00 -2.479361888e+00 3.96 -1.828441596e+00 -2.240897844e+00 -2.449070590e+00 3.98 -1.799663998e+00 -2.211315019e+00 -2.419210177e+00 4.00 -1.771138434e+00 -2.182077505e+00 -2.389761646e+00 4.02 -1.740495790e+00 -2.153171374e+00 -2.360701401e+00 4.04 -1.674710296e+00 -2.124580485e+00 -2.332002594e+00 4.06 -1.559422204e+00 -2.096287431e+00 -2.303636550e+00 4.08 -1.393737014e+00 -2.068274473e+00 -2.275574175e+00 4.10 -1.367641522e+00 -2.040524396e+00 -2.247787243e+00 4.12 -1.348788156e+00 -2.013021231e+00 -2.220249470e+00 4.14 -1.330121350e+00 -1.985750789e+00 -2.192937341e+00 4.16 -1.311641771e+00 -1.958701027e+00 -2.165830635e+00 4.18 -1.293349959e+00 -1.931862202e+00 -2.138912679e+00 4.20 -1.275246338e+00 -1.905226872e+00 -2.112170336e+00 4.22 -1.257331223e+00 -1.878789744e+00 -2.085593795e+00 4.24 -1.239604826e+00 -1.852547435e+00 -2.059176194e+00 4.26 -1.222067264e+00 -1.826346926e+00 -2.032913175e+00 4.28 -1.204718564e+00 -1.796991906e+00 -2.006802389e+00 4.30 -1.187558668e+00 -1.750803951e+00 -1.980843033e+00 4.32 -1.170587436e+00 -1.659011308e+00 -1.955035434e+00 4.34 -1.153804654e+00 -1.609131895e+00 -1.929380698e+00 4.36 -1.137210037e+00 -1.587748768e+00 -1.903880443e+00 4.38 -1.120803228e+00 -1.566538820e+00 -1.878536603e+00 4.40 -1.104473027e+00 -1.545502247e+00 -1.853351290e+00 4.42 -1.085738956e+00 -1.524639331e+00 -1.828326705e+00 4.44 -1.042656246e+00 -1.503950402e+00 -1.803465084e+00 4.46 -8.115932279e-01 -1.483435816e+00 -1.778768667e+00 4.48 -4.791821953e-01 -1.463095940e+00 -1.754239676e+00 4.50 -4.737889353e-01 -1.442931147e+00 -1.729880305e+00 4.52 -4.684219591e-01 -1.422941807e+00 -1.705692715e+00 4.54 -4.630817599e-01 -1.403128287e+00 -1.681679028e+00 4.56 -4.577688336e-01 -1.383490946e+00 -1.657841324e+00 4.58 -4.524836777e-01 -1.364030134e+00 -1.634181634e+00 4.60 -4.472267896e-01 -1.344746187e+00 -1.610701943e+00 4.62 -4.419986663e-01 -1.325639425e+00 -1.587404181e+00 4.64 -4.367998025e-01 -1.306710153e+00 -1.564290226e+00 4.66 -4.316306903e-01 -1.287958653e+00 -1.541361897e+00 4.68 -4.264918174e-01 -1.269385187e+00 -1.518620953e+00 4.70 -4.213836669e-01 -1.250989995e+00 -1.496069093e+00 4.72 -4.163067156e-01 -1.232773289e+00 -1.473707949e+00 4.74 -4.112614339e-01 -1.214735254e+00 -1.451539090e+00 4.76 -4.062482844e-01 -1.196876050e+00 -1.429564016e+00 4.78 -4.012677213e-01 -1.179195802e+00 -1.407784158e+00 4.80 -3.963201897e-01 -1.161694609e+00 -1.386200879e+00 4.82 -3.914061249e-01 -1.144372532e+00 -1.364815467e+00 4.84 -3.865259516e-01 -1.127229605e+00 -1.343629139e+00 4.86 -3.816800835e-01 -1.110265821e+00 -1.322643040e+00 4.88 -3.768689225e-01 -1.093481144e+00 -1.301858238e+00 4.90 -3.720928586e-01 -1.076875497e+00 -1.281275729e+00 4.92 -3.664771436e-01 -1.058742708e+00 -1.259314224e+00 4.94 -3.488766259e-01 -1.017045523e+00 -1.215252675e+00 4.96 -2.904184957e-01 -8.868059246e-01 -1.081611385e+00 4.98 -1.562908217e-01 -5.386700472e-01 -6.885535477e-01 5.00 -1.866094179e-22 -8.580613001e-22 -6.788626616e-22 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 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