# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Starikov-S-Smirnova-D--Zr-Nb # implementation = 2021--Starikov-S--Zr-Nb--LAMMPS--ipr1 # composition = Nb # 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 nan nan nan 2.554990141e+02 nan 0.80 nan nan nan nan nan nan nan nan 2.463320296e+02 nan 0.82 nan nan nan nan nan nan nan nan 2.386944492e+02 nan 0.84 nan nan nan nan nan 2.096265709e+02 nan nan 2.319389493e+02 nan 0.86 nan nan nan nan nan 2.034993355e+02 nan nan 2.257252202e+02 nan 0.88 nan nan nan nan nan 1.983173365e+02 nan nan 2.197441984e+02 nan 0.90 nan nan nan nan nan 1.939717316e+02 nan nan 2.137704319e+02 nan 0.92 nan nan nan nan nan 1.901984196e+02 nan nan 2.077412457e+02 nan 0.94 nan nan nan 2.494110139e+02 2.494483514e+02 1.867882707e+02 nan nan 2.017823754e+02 2.128926514e+02 0.96 nan 2.029478555e+02 nan 2.401973161e+02 2.400723889e+02 1.836225677e+02 2.066188198e+02 nan 1.960525000e+02 2.069321294e+02 0.98 nan 1.980061995e+02 nan 2.320757447e+02 2.318577151e+02 1.805339538e+02 2.016229093e+02 nan 1.906704886e+02 2.012580607e+02 1.00 nan 1.935719530e+02 nan 2.248239915e+02 2.245780405e+02 1.776047823e+02 1.969506005e+02 nan 1.858466761e+02 1.960965787e+02 1.02 nan 1.895363128e+02 nan 2.181730940e+02 2.179383053e+02 1.751147376e+02 1.926376261e+02 nan 1.816638400e+02 1.914063597e+02 1.04 nan 1.858070275e+02 nan 2.121209377e+02 2.119242928e+02 1.731088427e+02 1.885964831e+02 nan 1.781288208e+02 1.871751134e+02 1.06 nan 1.823752176e+02 nan 2.066934966e+02 2.065624989e+02 1.714160842e+02 1.847604461e+02 2.017614299e+02 1.751578622e+02 1.833369619e+02 1.08 2.020210549e+02 1.792811529e+02 1.957528291e+02 2.018643658e+02 2.018322149e+02 1.699500542e+02 1.811406515e+02 1.972761975e+02 1.727060990e+02 1.799360701e+02 1.10 1.975275473e+02 1.766073680e+02 1.922081931e+02 1.975150815e+02 1.975901523e+02 1.686306165e+02 1.778090177e+02 1.932264646e+02 1.707734523e+02 1.770822217e+02 1.12 1.934096810e+02 1.743218981e+02 1.889060198e+02 1.935409392e+02 1.936778226e+02 1.674483038e+02 1.748780896e+02 1.895615904e+02 1.692748256e+02 1.747130159e+02 1.14 1.897780885e+02 1.723878034e+02 1.858229012e+02 1.899652807e+02 1.901225541e+02 1.663950442e+02 1.723483365e+02 1.862993804e+02 1.681024039e+02 1.725964677e+02 1.16 1.865885438e+02 1.706101165e+02 1.828940085e+02 1.867466968e+02 1.869055726e+02 1.654357918e+02 1.701059779e+02 1.833279435e+02 1.671173222e+02 1.706311725e+02 1.18 1.837541341e+02 1.688526980e+02 1.800203294e+02 1.838768913e+02 1.840162274e+02 1.645079368e+02 1.680915793e+02 1.806116411e+02 1.662020893e+02 1.689443363e+02 1.20 1.810783309e+02 1.670612529e+02 1.772629717e+02 1.812117726e+02 1.813269829e+02 1.635950729e+02 1.663594993e+02 1.780841996e+02 1.653255564e+02 1.675385345e+02 1.22 1.785445165e+02 1.653361414e+02 1.746801577e+02 1.786948994e+02 1.787964218e+02 1.627410479e+02 1.650004693e+02 1.757139959e+02 1.644683684e+02 1.663633265e+02 1.24 1.761241765e+02 1.637467026e+02 1.722004415e+02 1.763120766e+02 1.764027621e+02 1.619340578e+02 1.639604422e+02 1.734841699e+02 1.635917240e+02 1.653378500e+02 1.26 1.739102798e+02 1.623429770e+02 1.698658685e+02 1.740798092e+02 1.741475139e+02 1.611736504e+02 1.631451381e+02 1.714213237e+02 1.627078887e+02 1.644005917e+02 1.28 1.719040261e+02 1.611085230e+02 1.677212505e+02 1.719801575e+02 1.720120122e+02 1.604415523e+02 1.624635538e+02 1.695114329e+02 1.617898807e+02 1.634857194e+02 1.30 1.700435232e+02 1.600456820e+02 1.658298964e+02 1.700084378e+02 1.700112370e+02 1.597680356e+02 1.618420372e+02 1.677271761e+02 1.608762893e+02 1.626049460e+02 1.32 1.682829521e+02 1.591463681e+02 1.642604811e+02 1.681805822e+02 1.681690828e+02 1.591812178e+02 1.612390315e+02 1.660589999e+02 1.600250458e+02 1.617667689e+02 1.34 1.665948780e+02 1.583817663e+02 1.630389872e+02 1.664879582e+02 1.664661310e+02 1.587030634e+02 1.606185574e+02 1.645290648e+02 1.592547795e+02 1.609769348e+02 1.36 1.649991158e+02 1.577525068e+02 1.620902096e+02 1.649303542e+02 1.649067280e+02 1.583284867e+02 1.600207861e+02 1.631513618e+02 1.585737319e+02 1.602386384e+02 1.38 1.635630989e+02 1.572394415e+02 1.612896649e+02 1.635269620e+02 1.635029556e+02 1.580254928e+02 1.594457207e+02 1.619354702e+02 1.580009782e+02 1.595632259e+02 1.40 1.623116103e+02 1.567851424e+02 1.605140890e+02 1.622901810e+02 1.622602618e+02 1.577227911e+02 1.589114771e+02 1.608789263e+02 1.575157946e+02 1.589367531e+02 1.42 1.612233708e+02 1.563746626e+02 1.597425130e+02 1.612073249e+02 1.611607179e+02 1.573743927e+02 1.583872800e+02 1.599864724e+02 1.570985582e+02 1.583401288e+02 1.44 1.603067252e+02 1.560340630e+02 1.590057997e+02 1.602915431e+02 1.602210508e+02 1.569642142e+02 1.578895667e+02 1.593014567e+02 1.567502596e+02 1.578145865e+02 1.46 1.595580790e+02 1.557808050e+02 1.583653642e+02 1.595247941e+02 1.594313693e+02 1.565356534e+02 1.574313474e+02 1.587788009e+02 1.564614313e+02 1.573450601e+02 1.48 1.589395530e+02 1.555985488e+02 1.578292780e+02 1.588813818e+02 1.587796749e+02 1.561251527e+02 1.570035876e+02 1.583530196e+02 1.562287444e+02 1.569320811e+02 1.50 1.584302728e+02 1.554651007e+02 1.573630204e+02 1.583718134e+02 1.582877032e+02 1.557424993e+02 1.566032912e+02 1.579696385e+02 1.560466897e+02 1.565789638e+02 1.52 1.580036103e+02 1.553746438e+02 1.569555234e+02 1.579762767e+02 1.579346615e+02 1.553971994e+02 1.562260532e+02 1.575874149e+02 1.559147061e+02 1.562779251e+02 1.54 1.576554671e+02 1.552999880e+02 1.566162574e+02 1.576615209e+02 1.576682396e+02 1.551087099e+02 1.558601031e+02 1.571965400e+02 1.558160789e+02 1.560378199e+02 1.56 1.573468128e+02 1.551988607e+02 1.563365418e+02 1.573803276e+02 1.574259996e+02 1.548774249e+02 1.555167589e+02 1.568064451e+02 1.557322778e+02 1.558445961e+02 1.58 1.570250698e+02 1.550547070e+02 1.561142852e+02 1.570868642e+02 1.571616773e+02 1.547070385e+02 1.552178530e+02 1.564069674e+02 1.556497676e+02 1.556897232e+02 1.60 1.566392242e+02 1.548966541e+02 1.559335262e+02 1.567503304e+02 1.568575203e+02 1.545972504e+02 1.549780105e+02 1.559986079e+02 1.555661347e+02 1.555655756e+02 1.62 1.562041619e+02 1.547765410e+02 1.557656961e+02 1.563786625e+02 1.565193336e+02 1.545362445e+02 1.547867788e+02 1.556173554e+02 1.554797131e+02 1.554628431e+02 1.64 1.557793192e+02 1.547158371e+02 1.555921450e+02 1.560008706e+02 1.561691239e+02 1.545088872e+02 1.546462605e+02 1.552967852e+02 1.553958956e+02 1.553630345e+02 1.66 1.554111131e+02 1.547346790e+02 1.554115909e+02 1.556463174e+02 1.558302913e+02 1.545000445e+02 1.545366910e+02 1.550553902e+02 1.553211015e+02 1.552535153e+02 1.68 1.551257997e+02 1.547987021e+02 1.552164815e+02 1.553313844e+02 1.555137389e+02 1.544862053e+02 1.544566538e+02 1.548903744e+02 1.552667432e+02 1.551472209e+02 1.70 1.549197221e+02 1.548747196e+02 1.550023261e+02 1.550658831e+02 1.552263566e+02 1.544487057e+02 1.544174451e+02 1.547730349e+02 1.552297034e+02 1.550451753e+02 1.72 1.547657306e+02 1.549520566e+02 1.548030737e+02 1.548540898e+02 1.549783511e+02 1.544004833e+02 1.544264452e+02 1.546745203e+02 1.551943172e+02 1.549366596e+02 1.74 1.546543515e+02 1.550273093e+02 1.546438573e+02 1.546960897e+02 1.547785118e+02 1.543588103e+02 1.544834252e+02 1.545937504e+02 1.551473793e+02 1.548242172e+02 1.76 1.545832976e+02 1.550959993e+02 1.545532762e+02 1.545840676e+02 1.546251507e+02 1.543361673e+02 1.545779261e+02 1.545349569e+02 1.550869898e+02 1.547218339e+02 1.78 1.545325931e+02 1.551559945e+02 1.545090236e+02 1.544999679e+02 1.545017500e+02 1.543384135e+02 1.546908511e+02 1.544911701e+02 1.550078261e+02 1.546408949e+02 1.80 1.544848461e+02 1.551901588e+02 1.544889596e+02 1.544313475e+02 1.543961944e+02 1.543605067e+02 1.548017307e+02 1.544651899e+02 1.549115122e+02 1.545846882e+02 1.82 1.544518967e+02 1.552097681e+02 1.544793932e+02 1.543770516e+02 1.543038838e+02 1.543920699e+02 1.549018645e+02 1.544561278e+02 1.548067047e+02 1.545590001e+02 1.84 1.544382826e+02 1.551962413e+02 1.544829063e+02 1.543451033e+02 1.542363911e+02 1.544349712e+02 1.549887638e+02 1.544623326e+02 1.547094079e+02 1.545613658e+02 1.86 1.544411796e+02 1.551475763e+02 1.544948717e+02 1.543377829e+02 1.542019173e+02 1.544841913e+02 1.550544089e+02 1.544878984e+02 1.546325032e+02 1.545768434e+02 1.88 1.544598109e+02 1.550761357e+02 1.545096882e+02 1.543553559e+02 1.542058975e+02 1.545342642e+02 1.550945883e+02 1.545352153e+02 1.545781325e+02 1.545907605e+02 1.90 1.545011697e+02 1.549924035e+02 1.545263517e+02 1.543985665e+02 1.542500495e+02 1.545831549e+02 1.551043709e+02 1.546003750e+02 1.545399701e+02 1.546016551e+02 1.92 1.545534781e+02 1.549072432e+02 1.545555232e+02 1.544571788e+02 1.543239696e+02 1.546376043e+02 1.550907747e+02 1.546761625e+02 1.545097333e+02 1.546002828e+02 1.94 1.546070068e+02 1.548327728e+02 1.546102714e+02 1.545223429e+02 1.544164842e+02 1.547063441e+02 1.550573049e+02 1.547572406e+02 1.544820741e+02 1.545807793e+02 1.96 1.546554214e+02 1.547772710e+02 1.546937827e+02 1.545914210e+02 1.545203813e+02 1.547934365e+02 1.550141714e+02 1.548183179e+02 1.523442950e+02 1.545448182e+02 1.98 1.547041088e+02 1.547426170e+02 1.548039136e+02 1.546636154e+02 1.546272344e+02 1.481327460e+02 1.549677578e+02 1.548889104e+02 1.156050937e+02 1.545089253e+02 2.00 1.547695306e+02 1.547248837e+02 1.549349268e+02 1.547445294e+02 1.547340219e+02 1.115589906e+02 1.549202886e+02 1.549609416e+02 8.597962066e+01 1.544941029e+02 2.02 1.548252781e+02 1.547126893e+02 1.550498442e+02 1.548097651e+02 1.548171397e+02 7.731051774e+01 1.548643381e+02 1.550193432e+02 5.979654285e+01 1.544904225e+02 2.04 1.549058566e+02 1.547114005e+02 1.551593180e+02 1.548990246e+02 1.549194940e+02 5.300785330e+01 1.548207515e+02 1.550755196e+02 4.104178427e+01 1.545132298e+02 2.06 1.549786446e+02 1.547155226e+02 1.552367236e+02 1.549851437e+02 1.550171895e+02 3.429505952e+01 1.547823668e+02 1.551159229e+02 2.656240982e+01 1.545405292e+02 2.08 1.550381606e+02 1.547203160e+02 1.552778370e+02 1.550649034e+02 1.551088817e+02 2.039274072e+01 1.547454451e+02 1.551417190e+02 1.574210974e+01 1.545640127e+02 2.10 1.550900988e+02 1.539864646e+02 1.552947267e+02 1.551383318e+02 1.551944722e+02 1.037629908e+01 1.547086289e+02 1.551583496e+02 7.930973235e+00 1.545868860e+02 2.12 1.551290708e+02 1.161727168e+02 1.552943273e+02 1.551993979e+02 1.552695893e+02 3.558166132e+00 1.204166407e+02 1.551687286e+02 2.531908476e+00 1.546037051e+02 2.14 1.551528682e+02 7.789111167e+01 1.552792961e+02 1.552443924e+02 1.553310268e+02 -6.620859961e-01 8.137350281e+01 1.551757459e+02 -1.016555209e+00 1.133828716e+02 2.16 1.551639669e+02 4.993919906e+01 1.552501210e+02 1.552744037e+02 1.553788950e+02 -2.937661738e+00 5.316741912e+01 1.551817478e+02 -3.220229966e+00 7.343196650e+01 2.18 1.551657052e+02 2.991858256e+01 1.552052440e+02 1.552943084e+02 1.554151263e+02 -3.938651035e+00 3.349408228e+01 1.551882169e+02 -4.487190350e+00 4.530801353e+01 2.20 1.551629559e+02 1.599174804e+01 1.551405997e+02 1.553058051e+02 1.554380663e+02 -4.251754956e+00 2.008178417e+01 1.551934321e+02 -5.131266530e+00 2.616699702e+01 2.22 1.551632389e+02 6.617083821e+00 1.550612305e+02 1.553112114e+02 1.554455900e+02 -4.284375636e+00 1.110272481e+01 1.551963323e+02 -5.391314212e+00 1.351003717e+01 2.24 1.551717744e+02 6.464874465e-01 1.549720436e+02 1.553118788e+02 1.554369034e+02 -4.309522237e+00 5.178444166e+00 1.551932172e+02 -5.442022637e+00 5.444794430e+00 2.26 1.551877027e+02 -2.819933159e+00 1.548778643e+02 1.553055866e+02 1.554101943e+02 -4.494626147e+00 1.303049461e+00 1.551768262e+02 -5.411642992e+00 5.217315648e-01 2.28 1.552029396e+02 -4.604535827e+00 1.341270543e+02 1.552865251e+02 1.553622853e+02 -4.711898308e+00 -1.254939889e+00 1.225996196e+02 -5.477411486e+00 -2.365681964e+00 2.30 1.552052499e+02 -5.392626777e+00 1.025994268e+02 1.552483392e+02 1.552912403e+02 -4.882114704e+00 -2.984108078e+00 8.115404352e+01 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