# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Kavousi-S-Novak-B-R-Baskes-M-I-et-al--Ni-Ti # implementation = 2019--Kavousi-S--Ni-Ti--LAMMPS--ipr1 # composition = Ti # 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 A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan 1.891218067e+02 nan nan nan nan 0.80 nan nan nan nan nan 1.772234319e+02 nan nan nan nan 0.82 nan nan nan nan nan 1.660629824e+02 nan nan 2.345114815e+02 nan 0.84 nan nan nan nan nan 1.555942054e+02 nan nan 2.200359182e+02 nan 0.86 nan nan nan nan nan 1.457737804e+02 nan nan 2.064002424e+02 nan 0.88 nan nan nan nan nan 1.365611315e+02 nan nan 1.935567867e+02 nan 0.90 nan 2.259367821e+02 nan nan nan 1.279182520e+02 nan nan 1.814605700e+02 2.504540146e+02 0.92 nan 2.141378730e+02 nan nan nan 1.198095407e+02 2.274403237e+02 nan 1.700691466e+02 2.361649386e+02 0.94 nan 2.028938515e+02 nan nan nan 1.122016480e+02 2.150108982e+02 nan 1.593424630e+02 2.226387259e+02 0.96 nan 1.921800913e+02 nan nan nan 1.050633330e+02 2.032045645e+02 nan 1.492427230e+02 2.098356224e+02 0.98 nan 1.819730233e+02 2.312671571e+02 nan nan 9.836532815e+01 1.919913302e+02 nan 1.397342610e+02 1.977179307e+02 1.00 nan 1.722500907e+02 2.200474041e+02 nan 2.422626593e+02 9.208021455e+01 1.813426176e+02 2.302229348e+02 1.307834216e+02 1.862499033e+02 1.02 2.305024626e+02 1.629897059e+02 2.093195367e+02 2.305494506e+02 2.305964743e+02 8.618230357e+01 1.712311974e+02 2.188926566e+02 1.223584470e+02 1.753976418e+02 1.04 2.193563533e+02 1.541712088e+02 1.990631060e+02 2.193996075e+02 2.194428933e+02 8.064752698e+01 1.616311252e+02 2.080695117e+02 1.144293700e+02 1.651290011e+02 1.06 2.087007670e+02 1.457748283e+02 1.892584900e+02 2.087405293e+02 2.087803197e+02 7.545333381e+01 1.525176814e+02 1.977317845e+02 1.069679133e+02 1.554134987e+02 1.08 1.985150317e+02 1.377816439e+02 1.798868597e+02 1.985515294e+02 1.985880519e+02 7.057859381e+01 1.438673145e+02 1.878586720e+02 9.994739482e+01 1.462222288e+02 1.10 1.887793315e+02 1.301735502e+02 1.709301475e+02 1.888127779e+02 1.888462461e+02 6.600350719e+01 1.356575856e+02 1.784302456e+02 9.334263741e+01 1.375277811e+02 1.12 1.794746710e+02 1.229332225e+02 1.623710167e+02 1.795052662e+02 1.795358805e+02 6.170951998e+01 1.278671172e+02 1.694274138e+02 8.712988477e+01 1.293041631e+02 1.14 1.705828410e+02 1.160440836e+02 1.541928324e+02 1.706107729e+02 1.706387214e+02 5.767924494e+01 1.204755431e+02 1.608318877e+02 8.128672138e+01 1.215267274e+02 1.16 1.620863864e+02 1.094902728e+02 1.463796328e+02 1.621118312e+02 1.621372906e+02 5.389638738e+01 1.134634616e+02 1.526261470e+02 7.579199708e+01 1.141721019e+02 1.18 1.539685745e+02 1.032566153e+02 1.389161033e+02 1.539916978e+02 1.540148337e+02 5.034567583e+01 1.068123901e+02 1.447934079e+02 7.062575600e+01 1.072181240e+02 1.20 1.462133659e+02 9.732859350e+01 1.317875500e+02 1.462343229e+02 1.462552907e+02 4.701279710e+01 1.005047226e+02 1.373175925e+02 6.576916938e+01 1.006437786e+02 1.22 1.388053852e+02 9.169231915e+01 1.249798749e+02 1.388243215e+02 1.388432672e+02 4.388433542e+01 9.452368808e+01 1.301832990e+02 6.120447216e+01 9.442913822e+01 1.24 1.317298941e+02 8.633450705e+01 1.184795528e+02 1.317469465e+02 1.317640069e+02 4.094771553e+01 8.885331231e+01 1.233757738e+02 5.691490322e+01 8.855530756e+01 1.26 1.249727650e+02 8.124244947e+01 1.122736078e+02 1.249880617e+02 1.250033651e+02 3.819114943e+01 8.347838000e+01 1.168808843e+02 5.288464889e+01 8.300436980e+01 1.28 1.185204560e+02 7.640399182e+01 1.063495919e+02 1.185341173e+02 1.185477843e+02 3.560358638e+01 7.838439956e+01 1.106850929e+02 4.909878965e+01 7.775933626e+01 1.30 1.123599867e+02 7.180750928e+01 1.006955637e+02 1.123721254e+02 1.123842689e+02 3.317466628e+01 7.355756920e+01 1.047754326e+02 4.554324985e+01 7.280409853e+01 1.32 1.064789151e+02 6.744188444e+01 9.530006817e+01 1.064896371e+02 1.065003630e+02 3.089467584e+01 6.898474465e+01 9.913948261e+01 4.220475023e+01 6.812338305e+01 1.34 1.008653157e+02 6.329648581e+01 9.015211751e+01 1.008747202e+02 1.008841279e+02 2.875450767e+01 6.465340835e+01 9.376534608e+01 3.907076309e+01 6.370270800e+01 1.36 9.550775791e+01 5.936114728e+01 8.524117235e+01 9.551593798e+01 9.552412073e+01 2.674562194e+01 6.055164012e+01 8.864162804e+01 3.612947007e+01 5.952834249e+01 1.38 9.039528598e+01 5.562614839e+01 8.055712390e+01 9.040232893e+01 9.040937403e+01 2.486001044e+01 5.666808915e+01 8.375741453e+01 3.336972214e+01 5.558726781e+01 1.40 8.551739943e+01 5.208219543e+01 7.609027676e+01 8.552338707e+01 8.552937643e+01 2.309016298e+01 5.299194725e+01 7.910225254e+01 3.078100200e+01 5.186714065e+01 1.42 8.086403430e+01 4.872040334e+01 7.183133244e+01 8.086904336e+01 8.087405374e+01 2.142903592e+01 4.951292347e+01 7.466613082e+01 2.835338848e+01 4.835625830e+01 1.44 7.642554525e+01 4.553227834e+01 6.777137345e+01 7.642964762e+01 7.643375099e+01 1.987002269e+01 4.622121971e+01 7.043946141e+01 2.607752301e+01 4.504352554e+01 1.46 7.219268836e+01 4.250970130e+01 6.390184816e+01 7.219595143e+01 7.219921522e+01 1.840692619e+01 4.310750766e+01 6.641306203e+01 2.394457793e+01 4.191842335e+01 1.48 6.815660460e+01 3.964491175e+01 6.021455609e+01 6.815909151e+01 6.816157892e+01 1.703393296e+01 4.016290663e+01 6.257813916e+01 2.194622658e+01 3.897097912e+01 1.50 6.430880405e+01 3.693049266e+01 5.670163388e+01 6.431057396e+01 6.431234418e+01 1.574558898e+01 3.737896254e+01 5.892627181e+01 2.007461512e+01 3.619173847e+01 1.52 6.064115071e+01 3.435935573e+01 5.335554181e+01 6.064225903e+01 6.064336752e+01 1.453677704e+01 3.474762783e+01 5.544939599e+01 1.832233586e+01 3.357173852e+01 1.54 5.714584793e+01 3.192472739e+01 5.016905083e+01 5.714634657e+01 5.714684527e+01 1.340269548e+01 3.226124230e+01 5.213978979e+01 1.668240218e+01 3.110248249e+01 1.56 5.381542450e+01 2.962013531e+01 4.713523007e+01 5.381536207e+01 5.381529961e+01 1.233883835e+01 2.991251484e+01 4.899005914e+01 1.514822475e+01 2.877591565e+01 1.58 5.064272126e+01 2.743939554e+01 4.424743495e+01 5.064214326e+01 5.064156517e+01 1.134097686e+01 2.769450605e+01 4.599312408e+01 1.371358919e+01 2.658440253e+01 1.60 4.762087821e+01 2.537660012e+01 4.149929561e+01 4.761982723e+01 4.761877613e+01 1.040514187e+01 2.560061164e+01 4.314220569e+01 1.237263491e+01 2.452070521e+01 1.62 4.474332228e+01 2.342610526e+01 3.888470592e+01 4.474183819e+01 4.474035395e+01 9.527607655e+00 2.362454657e+01 4.043081348e+01 1.111983517e+01 2.257796286e+01 1.64 4.200375549e+01 2.158252000e+01 3.639781287e+01 4.200187558e+01 4.199999552e+01 8.704876615e+00 2.176032998e+01 3.785273335e+01 9.949978301e+00 2.074967222e+01 1.66 3.939614362e+01 1.984069531e+01 3.403300638e+01 3.939390277e+01 3.939166177e+01 7.933664959e+00 2.000227083e+01 3.540201607e+01 8.858149885e+00 1.902966915e+01 1.68 3.691470536e+01 1.819571369e+01 3.178490953e+01 3.691213619e+01 3.690956689e+01 7.210889329e+00 1.834495413e+01 3.307296614e+01 7.839716027e+00 1.741211115e+01 1.70 3.455390193e+01 1.664287921e+01 2.964836918e+01 3.455103493e+01 3.454816783e+01 6.533654257e+00 1.678322793e+01 3.086013126e+01 6.890307527e+00 1.589146068e+01 1.72 3.230842704e+01 1.517770791e+01 2.761844692e+01 3.230529071e+01 3.230215430e+01 5.899240412e+00 1.531219080e+01 2.875829212e+01 6.005804941e+00 1.446246946e+01 1.74 3.017319736e+01 1.379591865e+01 2.569041041e+01 3.016981831e+01 3.016643923e+01 5.305093610e+00 1.392717999e+01 2.676245263e+01 5.182324499e+00 1.312016351e+01 1.76 2.814334332e+01 1.249342436e+01 2.385972512e+01 2.813974640e+01 2.813614950e+01 4.748814512e+00 1.262376005e+01 2.486783064e+01 4.416204797e+00 1.185982897e+01 1.78 2.621420027e+01 1.126632361e+01 2.212204623e+01 2.621040869e+01 2.620661718e+01 4.228148969e+00 1.139771212e+01 2.306984891e+01 3.703994250e+00 1.067699866e+01 1.80 2.438130009e+01 1.011089255e+01 2.047321108e+01 2.437733551e+01 2.437337105e+01 3.740979000e+00 1.024502354e+01 2.136412661e+01 3.042439246e+00 9.567439336e+00 1.82 2.264036308e+01 9.023577203e+00 1.890923170e+01 2.263624568e+01 2.263212845e+01 3.285314317e+00 9.161878107e+00 1.974647102e+01 2.428472965e+00 8.527139608e+00 1.84 2.098729012e+01 8.000986090e+00 1.742628778e+01 2.098303872e+01 2.097878755e+01 2.859284405e+00 8.144646714e+00 1.821286968e+01 1.859204828e+00 7.552298445e+00 1.86 1.941815531e+01 7.039883131e+00 1.602071989e+01 1.941378746e+01 1.940941987e+01 2.461131099e+00 7.189878418e+00 1.675948284e+01 1.331910542e+00 6.639314321e+00 1.88 1.792919878e+01 6.137180877e+00 1.468902291e+01 1.792473079e+01 1.792026313e+01 2.089201625e+00 6.294291956e+00 1.538263622e+01 8.440226969e-01 5.784774883e+00 1.90 1.651681984e+01 5.289934013e+00 1.342783979e+01 1.651226691e+01 1.650771435e+01 1.741942087e+00 5.454767656e+00 1.407881402e+01 3.931219052e-01 4.985447176e+00 1.92 1.517757039e+01 4.495333142e+00 1.223395555e+01 1.517294665e+01 1.516832334e+01 1.417891369e+00 4.668339715e+00 1.284465233e+01 -2.307157496e-02 4.238268357e+00 1.94 1.390814867e+01 3.750698828e+00 1.110429145e+01 1.390346725e+01 1.389878630e+01 1.115675409e+00 3.932188845e+00 1.167693272e+01 -4.067057359e-01 3.540336891e+00 1.96 1.270539315e+01 3.053475896e+00 1.003589950e+01 1.270066625e+01 1.269593985e+01 8.340018531e-01 3.243635272e+00 1.057257614e+01 -7.598042758e-01 2.888904209e+00 1.98 1.156627679e+01 2.401227969e+00 9.025957105e+00 1.156151571e+01 1.155675518e+01 5.716550298e-01 2.600132052e+00 9.528637054e+00 -1.084273632e+00 2.281366783e+00 2.00 1.048790143e+01 1.791632240e+00 8.071761934e+00 1.048311666e+01 1.047833247e+01 3.274914523e-01 1.999258706e+00 8.542297817e+00 -1.381909626e+00 1.715258617e+00 2.02 9.467492500e+00 1.222474464e+00 7.170727043e+00 9.462693746e+00 9.457895603e+00 1.004612246e-01 1.438715165e+00 7.610863319e+00 -1.654403721e+00 1.188244128e+00 2.04 8.502393869e+00 6.916441678e-01 6.320376140e+00 8.497590113e+00 8.492786997e+00 -1.103150868e-01 9.163159801e-01 6.731755812e+00 -1.903348942e+00 6.981113852e-01 2.06 7.590062967e+00 1.971300543e-01 5.518339058e+00 7.585262505e+00 7.580462710e+00 -3.055622899e-01 4.299848222e-01 5.902509965e+00 -2.130245282e+00 2.427657015e-01 2.08 6.728066075e+00 -2.629843853e-01 4.762347419e+00 6.723276564e+00 6.718487742e+00 -4.859271264e-01 -2.225076473e-02 5.120768135e+00 -2.336504175e+00 -1.797764390e-01 2.10 5.914073804e+00 -6.905250824e-01 4.050230450e+00 5.909302298e+00 5.904531501e+00 -6.520910645e-01 -4.422643654e-01 4.384275819e+00 -2.523453673e+00 -5.713931519e-01 2.12 5.145856779e+00 -1.087231415e+00 3.379910980e+00 5.141109769e+00 5.136363484e+00 -8.049413124e-01 -8.318354548e-01 3.690877310e+00 -2.692344131e+00 -9.338626154e-01 2.14 4.421281490e+00 -1.454760063e+00 2.749401601e+00 4.416564935e+00 4.411849121e+00 -9.458181402e-01 -1.192653936e+00 3.038511519e+00 -2.844353724e+00 -1.268868256e+00 2.16 3.738306300e+00 -1.794688699e+00 2.156800963e+00 3.733625667e+00 3.728945784e+00 -1.076844886e+00 -1.526324467e+00 2.425207980e+00 -2.980593710e+00 -1.578003672e+00 2.18 3.094977647e+00 -2.108519518e+00 1.600290242e+00 3.090337935e+00 3.085698980e+00 -1.199707600e+00 -1.834370577e+00 1.849083020e+00 -3.102113151e+00 -1.862777291e+00 2.20 2.489426373e+00 -2.397682616e+00 1.078129729e+00 2.484832145e+00 2.480238678e+00 -1.312799753e+00 -2.118238591e+00 1.308336090e+00 -3.209902478e+00 -2.124616800e+00 2.22 1.919864211e+00 -2.663539230e+00 5.886555672e-01 1.915319621e+00 1.910775795e+00 -1.416570922e+00 -2.379301238e+00 8.012462374e-01 -3.304893065e+00 -2.364873341e+00 2.24 1.384580430e+00 -2.907384825e+00 1.302766170e-01 1.380089251e+00 1.375598833e+00 -1.511578773e+00 -2.618860585e+00 3.261687428e-01 -3.387939728e+00 -2.584825487e+00 2.26 8.819385981e-01 -3.130452063e+00 -2.985285549e-01 8.775042418e-01 8.730706429e-01 -1.598348936e+00 -2.838151500e+00 -1.184681179e-01 -3.459855205e+00 -2.785683023e+00 2.28 4.103734877e-01 -3.333913636e+00 -6.992145643e-01 4.059990309e-01 4.016253251e-01 -1.677376904e+00 -3.038345545e+00 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