# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Aslam-I-Baskes-M-I-Dickel-D-E-et-al--Fe-Mn-Si-C # implementation = 2019--Aslam-I--Fe-Mn-Si-C--LAMMPS--ipr1 # composition = MnSi3 # 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 1.307889686e+03 nan nan 0.92 1.198361309e+03 nan nan 0.94 1.097643002e+03 nan nan 0.96 1.005066900e+03 nan nan 0.98 9.200162930e+02 4.691738660e+02 nan 1.00 8.419142608e+02 4.376704716e+02 nan 1.02 7.702231099e+02 4.082943695e+02 1.298972401e+03 1.04 7.044430425e+02 3.809021926e+02 1.186185579e+03 1.06 6.441103655e+02 3.553562787e+02 1.083197251e+03 1.08 5.887954584e+02 3.315265300e+02 9.891843468e+02 1.10 5.381006440e+02 3.092913214e+02 9.033892487e+02 1.12 4.916580567e+02 2.885377675e+02 8.251158383e+02 1.14 4.491275690e+02 2.691615731e+02 7.537252728e+02 1.16 4.101948116e+02 2.510666257e+02 6.886316930e+02 1.18 3.745693051e+02 2.341644442e+02 6.292980171e+02 1.20 3.419827133e+02 2.183735618e+02 5.752319095e+02 1.22 3.121872158e+02 2.036188940e+02 5.259819842e+02 1.24 2.849540005e+02 1.898311277e+02 4.811342752e+02 1.26 2.600718660e+02 1.769461489e+02 4.403089863e+02 1.28 2.373459294e+02 1.649045220e+02 4.031575199e+02 1.30 2.165964311e+02 1.536510244e+02 3.693597797e+02 1.32 1.976576287e+02 1.431342346e+02 3.386217298e+02 1.34 1.803767728e+02 1.333061740e+02 3.106731970e+02 1.36 1.646131589e+02 1.241219958e+02 2.852658952e+02 1.38 1.502372476e+02 1.155397156e+02 2.621716521e+02 1.40 1.371298498e+02 1.075199800e+02 2.411808201e+02 1.42 1.251813695e+02 1.000258657e+02 2.221008498e+02 1.44 1.142911012e+02 9.302270483e+01 2.047550067e+02 1.46 1.043665772e+02 8.647793215e+01 1.889812142e+02 1.48 9.532296115e+01 8.036094902e+01 1.746310038e+02 1.50 8.708248383e+01 7.464300081e+01 1.615685567e+02 1.52 7.957391852e+01 6.929706474e+01 1.496698225e+02 1.54 7.273209064e+01 6.429774446e+01 1.388217015e+02 1.56 6.649736276e+01 5.962116919e+01 1.289212793e+02 1.58 6.081510066e+01 5.524489467e+01 1.198751064e+02 1.60 5.563528038e+01 5.114780253e+01 1.115985133e+02 1.62 5.091214950e+01 4.730999518e+01 1.040149587e+02 1.64 4.660391119e+01 4.371268103e+01 9.705540657e+01 1.66 4.267242851e+01 4.033804275e+01 9.065772997e+01 1.68 3.908294772e+01 3.716907729e+01 8.476614230e+01 1.70 3.580383871e+01 3.418938673e+01 7.933065552e+01 1.72 3.280635152e+01 3.138288229e+01 7.430656611e+01 1.74 3.006438781e+01 2.873332549e+01 6.965397008e+01 1.76 2.755428640e+01 2.622354058e+01 6.533730729e+01 1.78 2.525462208e+01 2.383389316e+01 6.132493612e+01 1.80 2.314601723e+01 2.153887909e+01 5.758873855e+01 1.82 2.121096550e+01 1.929765464e+01 5.410375532e+01 1.84 1.943366727e+01 1.701570958e+01 5.084785089e+01 1.86 1.779987633e+01 1.315937814e+01 4.780140721e+01 1.88 1.629675729e+01 1.228511223e+01 4.494704435e+01 1.90 1.491274482e+01 1.185601711e+01 4.226933315e+01 1.92 1.363739815e+01 1.137932343e+01 3.975447270e+01 1.94 1.246122504e+01 1.086259899e+01 3.739007170e+01 1.96 1.137543945e+01 1.031992091e+01 3.516498463e+01 1.98 1.037208994e+01 9.762773678e+00 3.306916681e+01 2.00 9.444030188e+00 9.199925455e+00 3.109354630e+01 2.02 8.584834440e+00 8.638023778e+00 2.922991096e+01 2.04 7.788721209e+00 8.082117054e+00 2.747080886e+01 2.06 7.050484625e+00 7.536041740e+00 2.580946090e+01 2.08 6.365432750e+00 7.002703859e+00 2.423968393e+01 2.10 5.729332261e+00 6.484285573e+00 2.275582341e+01 2.12 5.138358952e+00 5.982399401e+00 2.135269438e+01 2.14 4.589053508e+00 5.498205323e+00 2.002552970e+01 2.16 4.078282039e+00 5.032501197e+00 1.876993471e+01 2.18 3.603200937e+00 4.585793597e+00 1.758184762e+01 2.20 3.161225594e+00 4.158353997e+00 1.645750471e+01 2.22 2.750002605e+00 3.750263831e+00 1.539340984e+01 2.24 2.367385077e+00 3.361450981e+00 1.438630782e+01 2.26 2.011410730e+00 2.991719521e+00 1.343316090e+01 2.28 1.680282469e+00 2.640774156e+00 1.253112821e+01 2.30 1.372351173e+00 2.308240399e+00 1.167754767e+01 2.32 1.086140360e+00 1.993681287e+00 1.086992000e+01 2.34 8.424497301e-01 1.696611308e+00 1.010589470e+01 2.36 6.960637634e-01 1.416504757e+00 9.383252695e+00 2.38 6.297861434e-01 1.152711782e+00 8.699754877e+00 2.40 6.248703202e-01 9.044735784e-01 8.053142935e+00 2.42 6.655212988e-01 6.710513644e-01 7.441313949e+00 2.44 7.385389183e-01 4.517343406e-01 6.862316070e+00 2.46 8.329927983e-01 2.458399375e-01 6.314334855e+00 2.48 9.399293677e-01 5.271371813e-02 5.795680995e+00 2.50 1.052108692e+00 -1.282709564e-01 5.304779322e+00 2.52 1.163768858e+00 -2.977134517e-01 4.840158932e+00 2.54 1.270415743e+00 -4.561865354e-01 4.400444294e+00 2.56 1.368636095e+00 -6.042371425e-01 3.984347265e+00 2.58 1.455931921e+00 -7.423872186e-01 3.590659885e+00 2.60 1.530574317e+00 -8.712525932e-01 3.218070913e+00 2.62 1.591474950e+00 -9.681432635e-01 2.900260906e+00 2.64 1.638073536e+00 -1.014346814e+00 2.664973192e+00 2.66 1.670239753e+00 -1.019885606e+00 2.496874680e+00 2.68 1.688188142e+00 -9.935427585e-01 2.382513933e+00 2.70 1.692404665e+00 -9.428536413e-01 2.310331345e+00 2.72 1.683583667e+00 -8.742417290e-01 2.270453105e+00 2.74 1.662574119e+00 -7.931429436e-01 2.254502729e+00 2.76 1.630334089e+00 -7.041193007e-01 2.255428864e+00 2.78 1.587892498e+00 -6.109621171e-01 2.267348993e+00 2.80 1.536317282e+00 -5.167858043e-01 2.285407424e+00 2.82 1.476689180e+00 -4.241127895e-01 2.305646774e+00 2.84 1.410080430e+00 -3.349500396e-01 2.324892176e+00 2.86 1.337537741e+00 -2.508580602e-01 2.340646905e+00 2.88 1.260068945e+00 -1.730127658e-01 2.350998808e+00 2.90 1.178632831e+00 -1.022607923e-01 2.354536656e+00 2.92 1.094131679e+00 -3.916890844e-02 2.350275439e+00 2.94 1.007406105e+00 1.593212587e-02 2.337590056e+00 2.96 9.192318273e-01 6.290870047e-02 2.316156568e+00 2.98 8.303180575e-01 1.017900341e-01 2.285900317e+00 3.00 7.413072116e-01 1.327380490e-01 2.246950374e+00 3.02 6.527757080e-01 1.560209832e-01 2.199599646e+00 3.04 5.652356295e-01 1.719904074e-01 2.144270123e+00 3.06 4.791370646e-01 1.810613247e-01 2.081482774e+00 3.08 3.948709667e-01 1.836950100e-01 2.011831587e+00 3.10 3.127723926e-01 1.803843302e-01 1.935961352e+00 3.12 2.331240036e-01 1.716412691e-01 1.854548768e+00 3.14 1.561597299e-01 1.579864156e-01 1.768286515e+00 3.16 8.206851550e-02 1.399401975e-01 1.677869964e+00 3.18 1.099807504e-02 1.180156526e-01 1.583986199e+00 3.20 -5.694139223e-02 9.271256084e-02 1.487305096e+00 3.22 -1.216735777e-01 6.451276058e-02 1.388472192e+00 3.24 -1.831525616e-01 3.387650315e-02 1.288103111e+00 3.26 -2.413594625e-01 1.239711396e-03 1.186779366e+00 3.28 -2.962992565e-01 -3.298799311e-02 1.085045309e+00 3.30 -3.479977817e-01 -6.842459055e-02 9.834061036e-01 3.32 -3.964989344e-01 -1.047163979e-01 8.823265465e-01 3.34 -4.418620644e-01 -1.415383324e-01 7.822306040e-01 3.36 -4.841595672e-01 -1.785937666e-01 6.835015626e-01 3.38 -5.234746734e-01 -2.156140601e-01 5.864826692e-01 3.40 -5.598994298e-01 -2.523578253e-01 4.914781740e-01 3.42 -5.935328663e-01 -2.886099710e-01 3.987547078e-01 3.44 -6.244793411e-01 -3.241805891e-01 3.085428987e-01 3.46 -6.528470550e-01 -3.589037107e-01 2.210391858e-01 3.48 -6.787467265e-01 -3.926359710e-01 1.364077728e-01 3.50 -7.022904170e-01 -4.252552203e-01 5.478266244e-02 3.52 -7.235904958e-01 -4.566590969e-01 -2.373024795e-02 3.54 -7.427587363e-01 -4.867635892e-01 -9.905105518e-02 3.56 -7.599055264e-01 -5.155016086e-01 -1.711237532e-01 3.58 -7.751388017e-01 -5.428215799e-01 -2.399141600e-01 3.60 -7.885624128e-01 -5.686860693e-01 -3.054079015e-01 3.62 -8.002757518e-01 -5.930704579e-01 -3.676084613e-01 3.64 -8.103739061e-01 -6.159616641e-01 -4.265353037e-01 3.66 -8.189478155e-01 -6.373569289e-01 -4.822220887e-01 3.68 -8.260844247e-01 -6.572626614e-01 -5.347149777e-01 3.70 -8.318668309e-01 -6.756933489e-01 -5.840710350e-01 3.72 -8.363744275e-01 -6.926705375e-01 -6.303567335e-01 3.74 -8.396830428e-01 -7.082218776e-01 -6.736465570e-01 3.76 -8.418650751e-01 -7.223802374e-01 -7.140217052e-01 3.78 -8.429896231e-01 -7.351828849e-01 -7.515688978e-01 3.80 -8.431226126e-01 -7.466707322e-01 -7.863792743e-01 3.82 -8.423269188e-01 -7.568876450e-01 -8.185473889e-01 3.84 -8.406624851e-01 -7.658798119e-01 -8.481702948e-01 3.86 -8.381864379e-01 -7.736951714e-01 -8.753467146e-01 3.88 -8.349531976e-01 -7.803828948e-01 -9.001762943e-01 3.90 -8.310145857e-01 -7.859929212e-01 -9.227589326e-01 3.92 -8.264199292e-01 -7.905755408e-01 -9.431941852e-01 3.94 -8.212161605e-01 -7.941810253e-01 -9.615807364e-01 3.96 -8.154479146e-01 -7.968593009e-01 -9.780159348e-01 3.98 -8.091576226e-01 -7.986596577e-01 -9.925953837e-01 4.00 -8.023856022e-01 -7.996303119e-01 -1.005412309e+00 4.02 -7.943275345e-01 -7.998177290e-01 -1.016556567e+00 4.04 -7.735864109e-01 -7.992664843e-01 -1.026114463e+00 4.06 -7.161776850e-01 -7.980193236e-01 -1.034168859e+00 4.08 -6.411889256e-01 -7.961172245e-01 -1.040799294e+00 4.10 -6.347079916e-01 -7.935994564e-01 -1.046082093e+00 4.12 -6.296993558e-01 -7.905036383e-01 -1.050090475e+00 4.14 -6.243451186e-01 -7.868657952e-01 -1.052894659e+00 4.16 -6.186724045e-01 -7.827204137e-01 -1.054561967e+00 4.18 -6.127069971e-01 -7.781004944e-01 -1.055156922e+00 4.20 -6.064733941e-01 -7.730376049e-01 -1.054741349e+00 4.22 -5.999948597e-01 -7.675619292e-01 -1.053374461e+00 4.24 -5.932934756e-01 -7.617023174e-01 -1.051112960e+00 4.26 -5.863901903e-01 -7.554863330e-01 -1.048011119e+00 4.28 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-1.896300922e-01 -2.999927605e-01 5.00 -2.426798747e-23 -8.265414352e-23 -8.723744455e-23 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 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.36 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