# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Ti # implementation = 2022--Fereidonnejad-R--Al-Ti--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 2022-10-04 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 1.883208253e+02 nan nan 0.90 1.780293146e+02 nan nan 0.92 1.682532838e+02 nan nan 0.94 1.589678597e+02 nan nan 0.96 1.501493491e+02 1.768921325e+02 nan 0.98 1.417751830e+02 1.680082408e+02 1.829209596e+02 1.00 1.338238631e+02 1.595281914e+02 1.739077228e+02 1.02 1.262749121e+02 1.514345645e+02 1.653025622e+02 1.04 1.191088250e+02 1.437106632e+02 1.570875246e+02 1.06 1.123070232e+02 1.363404843e+02 1.492454375e+02 1.08 1.058518113e+02 1.293086907e+02 1.417598761e+02 1.10 9.972633517e+01 1.226005849e+02 1.346151324e+02 1.12 9.391454242e+01 1.162020831e+02 1.277961842e+02 1.14 8.840114464e+01 1.100996908e+02 1.212886664e+02 1.16 8.317158146e+01 1.042804789e+02 1.150788428e+02 1.18 7.821198626e+01 9.873206100e+01 1.091535783e+02 1.20 7.350915351e+01 9.344257124e+01 1.035003135e+02 1.22 6.905050765e+01 8.840064354e+01 9.810703943e+01 1.24 6.482407342e+01 8.359539116e+01 9.296227330e+01 1.26 6.081844758e+01 7.901638722e+01 8.805503567e+01 1.28 5.702277202e+01 7.465364599e+01 8.337482829e+01 1.30 5.342670797e+01 7.049760494e+01 7.891161295e+01 1.32 5.002041164e+01 6.653910736e+01 7.465579118e+01 1.34 4.679451078e+01 6.276938584e+01 7.059818492e+01 1.36 4.374008254e+01 5.918004623e+01 6.673001798e+01 1.38 4.084863218e+01 5.576305238e+01 6.304289829e+01 1.40 3.811207289e+01 5.251071134e+01 5.952880098e+01 1.42 3.552270656e+01 4.941565926e+01 5.618005215e+01 1.44 3.307320537e+01 4.647084780e+01 5.298931344e+01 1.46 3.075659430e+01 4.366953105e+01 4.994956719e+01 1.48 2.856623446e+01 4.100525302e+01 4.705410237e+01 1.50 2.649580714e+01 3.847183565e+01 4.429650100e+01 1.52 2.453929872e+01 3.606336719e+01 4.167062535e+01 1.54 2.269098613e+01 3.377419115e+01 3.917060556e+01 1.56 2.094542314e+01 3.159889568e+01 3.679082790e+01 1.58 1.929742721e+01 2.953230330e+01 3.452592351e+01 1.60 1.774206695e+01 2.756946115e+01 3.237075771e+01 1.62 1.627465022e+01 2.570563155e+01 3.032041968e+01 1.64 1.489071275e+01 2.393628297e+01 2.837021274e+01 1.66 1.358600727e+01 2.225708141e+01 2.651564494e+01 1.68 1.235649324e+01 2.066388202e+01 2.475242013e+01 1.70 1.119832694e+01 1.915272118e+01 2.307642945e+01 1.72 1.010785214e+01 1.771980884e+01 2.148374312e+01 1.74 9.081591128e+00 1.636152117e+01 1.997060268e+01 1.76 8.116236179e+00 1.507439351e+01 1.853341353e+01 1.78 7.208641461e+00 1.385511368e+01 1.716873781e+01 1.80 6.355815273e+00 1.270051543e+01 1.587328758e+01 1.82 5.554912684e+00 1.160757228e+01 1.464391835e+01 1.84 4.803228493e+00 1.057339156e+01 1.347762282e+01 1.86 4.098190539e+00 9.595208708e+00 1.237152499e+01 1.88 3.437353319e+00 8.670381769e+00 1.132287440e+01 1.90 2.818391906e+00 7.796386183e+00 1.032904080e+01 1.92 2.239096160e+00 6.970809748e+00 9.387508864e+00 1.94 1.697365204e+00 6.191347791e+00 8.495873286e+00 1.96 1.191202171e+00 5.455798558e+00 7.651833997e+00 1.98 7.187091927e-01 4.762058783e+00 6.853191636e+00 2.00 2.780826273e-01 4.108119440e+00 6.097843206e+00 2.02 -1.323914858e-01 3.492061689e+00 5.383777918e+00 2.04 -5.143417549e-01 2.912052970e+00 4.709073217e+00 2.06 -8.693155629e-01 2.366343270e+00 4.071890983e+00 2.08 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-4.067442249e+00 -3.315573073e+00 -2.840425977e+00 2.46 -4.112045391e+00 -3.442862413e+00 -3.010677403e+00 2.48 -4.148965554e+00 -3.558733591e+00 -3.167755695e+00 2.50 -4.178691907e+00 -3.663814318e+00 -3.312335186e+00 2.52 -4.201688028e+00 -3.758701822e+00 -3.445059570e+00 2.54 -4.218400862e+00 -3.843964265e+00 -3.566543229e+00 2.56 -4.229268030e+00 -3.920142087e+00 -3.677372503e+00 2.58 -4.234703889e+00 -3.987749306e+00 -3.778106905e+00 2.60 -4.235098962e+00 -4.047274742e+00 -3.869280293e+00 2.62 -4.230821217e+00 -4.099183201e+00 -3.951401978e+00 2.64 -4.222217296e+00 -4.143916593e+00 -4.024957797e+00 2.66 -4.209613662e+00 -4.181895006e+00 -4.090411135e+00 2.68 -4.193317703e+00 -4.213517728e+00 -4.148203900e+00 2.70 -4.173618767e+00 -4.239164225e+00 -4.198757468e+00 2.72 -4.150789148e+00 -4.259195071e+00 -4.242473572e+00 2.74 -4.125085025e+00 -4.273952839e+00 -4.279735170e+00 2.76 -4.096747364e+00 -4.283762951e+00 -4.310907259e+00 2.78 -4.066002635e+00 -4.288934482e+00 -4.336337670e+00 2.80 -4.033063755e+00 -4.289760941e+00 -4.356357815e+00 2.82 -3.998130816e+00 -4.286521133e+00 -4.371283612e+00 2.84 -3.961391737e+00 -4.279484657e+00 -4.381423363e+00 2.86 -3.923022960e+00 -4.268913302e+00 -4.387079495e+00 2.88 -3.883190094e+00 -4.255055142e+00 -4.388539392e+00 2.90 -3.842048512e+00 -4.238144798e+00 -4.386075460e+00 2.92 -3.799743927e+00 -4.218404108e+00 -4.379945849e+00 2.94 -3.756412926e+00 -4.196042773e+00 -4.370395149e+00 2.96 -3.712183489e+00 -4.171258969e+00 -4.357655039e+00 2.98 -3.667175468e+00 -4.144239939e+00 -4.341944920e+00 3.00 -3.621501043e+00 -4.115162541e+00 -4.323472510e+00 3.02 -3.575265161e+00 -4.084193780e+00 -4.302434415e+00 3.04 -3.528565940e+00 -4.051491308e+00 -4.279016673e+00 3.06 -3.481495057e+00 -4.017203905e+00 -4.253395273e+00 3.08 -3.434138116e+00 -3.981471933e+00 -4.225736648e+00 3.10 -3.386574993e+00 -3.944427770e+00 -4.196198144e+00 3.12 -3.338880160e+00 -3.906196220e+00 -4.164928473e+00 3.14 -3.291123001e+00 -3.866894905e+00 -4.132068140e+00 3.16 -3.243368094e+00 -3.826634636e+00 -4.097749848e+00 3.18 -3.195675495e+00 -3.785519768e+00 -4.062098888e+00 3.20 -3.148100994e+00 -3.743648538e+00 -4.025233511e+00 3.22 -3.100696362e+00 -3.701113379e+00 -3.987265280e+00 3.24 -3.053509582e+00 -3.658001230e+00 -3.948299403e+00 3.26 -3.006585069e+00 -3.614393817e+00 -3.908435057e+00 3.28 -2.959963876e+00 -3.570367936e+00 -3.867765693e+00 3.30 -2.913683886e+00 -3.525995706e+00 -3.826379321e+00 3.32 -2.867780000e+00 -3.481344820e+00 -3.784358794e+00 3.34 -2.822284306e+00 -3.436478777e+00 -3.741831775e+00 3.36 -2.777226243e+00 -3.391457109e+00 -3.699823065e+00 3.38 -2.732632753e+00 -3.346335589e+00 -3.660276975e+00 3.40 -2.688528429e+00 -3.301166432e+00 -3.618897713e+00 3.42 -2.644935643e+00 -3.255998490e+00 -3.574567161e+00 3.44 -2.601874682e+00 -3.210877426e+00 -3.530011815e+00 3.46 -2.559363859e+00 -3.165845892e+00 -3.485284887e+00 3.48 -2.517419632e+00 -3.120943687e+00 -3.440436220e+00 3.50 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-2.653080272e+00 3.86 -1.840109328e+00 -2.328925446e+00 -2.612002405e+00 3.88 -1.820371837e+00 -2.291709385e+00 -2.571310929e+00 3.90 -1.826985957e+00 -2.255013565e+00 -2.531015043e+00 3.92 -1.818555104e+00 -2.218842777e+00 -2.491122984e+00 3.94 -1.791531108e+00 -2.183201028e+00 -2.451642080e+00 3.96 -1.764785796e+00 -2.148091573e+00 -2.412578806e+00 3.98 -1.738314478e+00 -2.113516959e+00 -2.373938837e+00 4.00 -1.712112905e+00 -2.079479056e+00 -2.335727094e+00 4.02 -1.686177278e+00 -2.045979090e+00 -2.297947791e+00 4.04 -1.660504253e+00 -2.013017676e+00 -2.260604479e+00 4.06 -1.635090936e+00 -1.980594842e+00 -2.223700087e+00 4.08 -1.609934871e+00 -1.948666763e+00 -2.187236964e+00 4.10 -1.585034027e+00 -1.913645383e+00 -2.151216910e+00 4.12 -1.560386774e+00 -1.858793768e+00 -2.115641216e+00 4.14 -1.535991859e+00 -1.763212105e+00 -2.080510697e+00 4.16 -1.511848372e+00 -1.683699437e+00 -2.045825721e+00 4.18 -1.487955718e+00 -1.658643149e+00 -2.011586241e+00 4.20 -1.464313577e+00 -1.634046281e+00 -1.977791822e+00 4.22 -1.439564120e+00 -1.609901623e+00 -1.944441669e+00 4.24 -1.384322039e+00 -1.586201499e+00 -1.911534649e+00 4.26 -1.201314008e+00 -1.562937785e+00 -1.879069320e+00 4.28 -6.807937075e-01 -1.540101920e+00 -1.847043949e+00 4.30 -3.355706423e-01 -1.517684926e+00 -1.815456534e+00 4.32 -3.287894748e-01 -1.495677420e+00 -1.784304826e+00 4.34 -3.221438204e-01 -1.474069633e+00 -1.753586347e+00 4.36 -3.156310315e-01 -1.452851433e+00 -1.723298407e+00 4.38 -3.092485043e-01 -1.432012347e+00 -1.693438124e+00 4.40 -3.029936796e-01 -1.411541583e+00 -1.664002434e+00 4.42 -2.968640417e-01 -1.391428063e+00 -1.634988113e+00 4.44 -2.908571191e-01 -1.371660450e+00 -1.606391787e+00 4.46 -2.849704839e-01 -1.352227185e+00 -1.578209946e+00 4.48 -2.792017516e-01 -1.333116522e+00 -1.550438959e+00 4.50 -2.735485808e-01 -1.314316574e+00 -1.523075081e+00 4.52 -2.680086729e-01 -1.295815355e+00 -1.496114470e+00 4.54 -2.625797718e-01 -1.277600828e+00 -1.469553195e+00 4.56 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