# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Starikov-S-Grigorev-P-Lee-S-H-et-al--W-Mo-Nb-Zr-Ti-Ta # implementation = 2026--Starikov-S--W-Mo-Nb-Zr-Ti-Ta--LAMMPS--ipr1 # composition = Ti3Zr # 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 2025-12-17 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 3.084927945e+02 nan nan 0.98 2.788941526e+02 nan nan 1.00 2.527165238e+02 nan nan 1.02 2.294309645e+02 nan nan 1.04 2.084292828e+02 nan nan 1.06 1.895662326e+02 2.909288983e+02 nan 1.08 1.725320537e+02 2.656076883e+02 3.033768559e+02 1.10 1.572465670e+02 2.425054556e+02 2.779890088e+02 1.12 1.433476774e+02 2.214455346e+02 2.548373613e+02 1.14 1.307892782e+02 2.022813706e+02 2.338077689e+02 1.16 1.192429378e+02 1.849930115e+02 2.147455108e+02 1.18 1.086101441e+02 1.691850219e+02 1.973920020e+02 1.20 9.885722992e+01 1.551996395e+02 1.813009265e+02 1.22 9.006149107e+01 1.425836060e+02 1.665075328e+02 1.24 8.201462312e+01 1.309020321e+02 1.530210260e+02 1.26 7.473096845e+01 1.202091901e+02 1.406752288e+02 1.28 6.825369306e+01 1.105344185e+02 1.292371999e+02 1.30 6.239279197e+01 1.018077922e+02 1.186638268e+02 1.32 5.712340994e+01 9.367394268e+01 1.091561792e+02 1.34 5.231393044e+01 8.614359638e+01 1.005898838e+02 1.36 4.796506599e+01 7.919525368e+01 9.265011168e+01 1.38 4.406865862e+01 7.286461473e+01 8.540187506e+01 1.40 4.049867249e+01 6.705457049e+01 7.876113344e+01 1.42 3.718166929e+01 6.169659467e+01 7.259166386e+01 1.44 3.417228565e+01 5.677796915e+01 6.692595318e+01 1.46 3.147165841e+01 5.229966242e+01 6.182185330e+01 1.48 2.900000713e+01 4.822283070e+01 5.722707285e+01 1.50 2.666524545e+01 4.445121425e+01 5.302675557e+01 1.52 2.448777770e+01 4.096829695e+01 4.905189118e+01 1.54 2.248917340e+01 3.782223880e+01 4.535947758e+01 1.56 2.065227974e+01 3.500025101e+01 4.193407460e+01 1.58 1.894027238e+01 3.247868775e+01 3.879669454e+01 1.60 1.735651416e+01 3.020413695e+01 3.588578693e+01 1.62 1.593320012e+01 2.810053705e+01 3.315343430e+01 1.64 1.464209092e+01 2.611935482e+01 3.064807611e+01 1.66 1.352090672e+01 2.427501223e+01 2.838374047e+01 1.68 1.249709823e+01 2.255938581e+01 2.633786746e+01 1.70 1.152205243e+01 2.093458374e+01 2.447321475e+01 1.72 1.059627353e+01 1.940708538e+01 2.270073348e+01 1.74 9.736968122e+00 1.799541869e+01 2.101214724e+01 1.76 8.959135680e+00 1.673175313e+01 1.945743463e+01 1.78 8.269696485e+00 1.555613066e+01 1.803879619e+01 1.80 7.649927384e+00 1.439101631e+01 1.674605437e+01 1.82 7.068612680e+00 1.321723097e+01 1.557943399e+01 1.84 6.473350486e+00 1.207736458e+01 1.451596998e+01 1.86 5.840882931e+00 1.100554289e+01 1.352205947e+01 1.88 5.197611871e+00 1.001623387e+01 1.257331225e+01 1.90 4.315460933e+00 9.110323544e+00 1.168330367e+01 1.92 3.348312590e+00 8.284247192e+00 1.084902978e+01 1.94 2.403087931e+00 7.536567192e+00 1.005930498e+01 1.96 1.578177928e+00 6.851070486e+00 9.299922377e+00 1.98 8.506090720e-01 6.287094288e+00 8.588469693e+00 2.00 2.275384883e-01 5.799014995e+00 7.954056351e+00 2.02 -3.339510917e-01 5.341204004e+00 7.359853948e+00 2.04 -7.212808339e-01 4.937982090e+00 6.831225639e+00 2.06 -1.011138155e+00 4.518766819e+00 6.284910310e+00 2.08 -1.270754433e+00 4.040491594e+00 5.702159775e+00 2.10 -1.522417574e+00 3.488927527e+00 5.085073753e+00 2.12 -1.768526977e+00 2.855995217e+00 4.412347838e+00 2.14 -2.007277774e+00 2.136557568e+00 3.804097496e+00 2.16 -2.239009560e+00 1.457356164e+00 3.009579985e+00 2.18 -2.458425204e+00 8.168956673e-01 2.273133569e+00 2.20 -2.663146776e+00 2.157946935e-01 1.626891667e+00 2.22 -2.853265524e+00 -3.448792990e-01 1.047920929e+00 2.24 -3.034622983e+00 -8.346334897e-01 5.641274274e-01 2.26 -3.216842129e+00 -1.273903980e+00 1.226237834e-01 2.28 -3.400718308e+00 -1.594060783e+00 -2.100342623e-01 2.30 -3.576052634e+00 -1.838640113e+00 -5.133850925e-01 2.32 -3.738023954e+00 -2.038204675e+00 -8.182902458e-01 2.34 -3.884629416e+00 -2.210255534e+00 -1.121643311e+00 2.36 -4.019275108e+00 -2.367296767e+00 -1.402747749e+00 2.38 -4.144568705e+00 -2.520230671e+00 -1.655204177e+00 2.40 -4.263623942e+00 -2.686371789e+00 -1.891954569e+00 2.42 -4.380051070e+00 -2.873996912e+00 -2.124592229e+00 2.44 -4.496103501e+00 -3.073016901e+00 -2.358507920e+00 2.46 -4.610619525e+00 -3.272846704e+00 -2.590072413e+00 2.48 -4.706986399e+00 -3.460657610e+00 -2.814666558e+00 2.50 -4.782523116e+00 -3.628536612e+00 -3.027163012e+00 2.52 -4.846771831e+00 -3.781423557e+00 -3.223298756e+00 2.54 -4.903162159e+00 -3.924170234e+00 -3.402265997e+00 2.56 -4.949259875e+00 -4.060365728e+00 -3.564000136e+00 2.58 -4.983275271e+00 -4.191716966e+00 -3.710642273e+00 2.60 -5.006773614e+00 -4.318640747e+00 -3.845895011e+00 2.62 -5.023847970e+00 -4.441331370e+00 -3.973504544e+00 2.64 -5.031170308e+00 -4.555681722e+00 -4.094491754e+00 2.66 -5.025226187e+00 -4.659540446e+00 -4.209319034e+00 2.68 -5.009525862e+00 -4.749452530e+00 -4.318491731e+00 2.70 -4.993447614e+00 -4.828490822e+00 -4.420829166e+00 2.72 -4.978878961e+00 -4.897239834e+00 -4.510329766e+00 2.74 -4.961302964e+00 -4.955693199e+00 -4.581341942e+00 2.76 -4.942977188e+00 -5.004698377e+00 -4.649541891e+00 2.78 -4.922938746e+00 -5.043771545e+00 -4.725166140e+00 2.80 -4.899977179e+00 -5.072655408e+00 -4.798100830e+00 2.82 -4.880091999e+00 -5.093402529e+00 -4.862879751e+00 2.84 -4.853624381e+00 -5.109856472e+00 -4.920328845e+00 2.86 -4.812524961e+00 -5.124338032e+00 -4.973638711e+00 2.88 -4.764980574e+00 -5.134770109e+00 -5.020924451e+00 2.90 -4.703138274e+00 -5.138018729e+00 -5.061662926e+00 2.92 -4.619476682e+00 -5.134126638e+00 -5.095033797e+00 2.94 -4.530195821e+00 -5.123858057e+00 -5.122045782e+00 2.96 -4.443491808e+00 -5.107028178e+00 -5.144570290e+00 2.98 -4.359770906e+00 -5.085414052e+00 -5.163082392e+00 3.00 -4.282286530e+00 -5.061447277e+00 -5.175448437e+00 3.02 -4.210834372e+00 -5.028099023e+00 -5.179378353e+00 3.04 -4.131684826e+00 -4.983648594e+00 -5.172706214e+00 3.06 -4.020556574e+00 -4.940564779e+00 -5.155881375e+00 3.08 -3.916745808e+00 -4.896812109e+00 -5.133275783e+00 3.10 -3.830306071e+00 -4.848468908e+00 -5.109664262e+00 3.12 -3.721078011e+00 -4.799501030e+00 -5.085268354e+00 3.14 -3.565578831e+00 -4.748700702e+00 -5.058859776e+00 3.16 -3.398232227e+00 -4.692553675e+00 -5.031596839e+00 3.18 -3.238010423e+00 -4.626958776e+00 -5.003130828e+00 3.20 -3.083892135e+00 -4.557733230e+00 -4.972192245e+00 3.22 -2.969035632e+00 -4.495567766e+00 -4.936551161e+00 3.24 -2.887947268e+00 -4.448568126e+00 -4.895557014e+00 3.26 -2.806290350e+00 -4.406920525e+00 -4.851122811e+00 3.28 -2.721457737e+00 -4.361794342e+00 -4.804594216e+00 3.30 -2.645772211e+00 -4.313255350e+00 -4.752711889e+00 3.32 -2.587176134e+00 -4.260361145e+00 -4.691888264e+00 3.34 -2.537746942e+00 -4.203125883e+00 -4.625680576e+00 3.36 -2.492192951e+00 -4.142709378e+00 -4.560881131e+00 3.38 -2.449095235e+00 -4.076719420e+00 -4.499537482e+00 3.40 -2.409603580e+00 -3.997539905e+00 -4.422715776e+00 3.42 -2.374018334e+00 -3.900036260e+00 -4.308704742e+00 3.44 -2.343500969e+00 -3.781770434e+00 -4.181335450e+00 3.46 -2.314418302e+00 -3.635786007e+00 -4.061624005e+00 3.48 -2.282664302e+00 -3.465436780e+00 -3.933673435e+00 3.50 -2.247074924e+00 -3.291372513e+00 -3.770749779e+00 3.52 -2.207085270e+00 -3.125695679e+00 -3.554577788e+00 3.54 -2.164894488e+00 -2.967083196e+00 -3.321629203e+00 3.56 -2.122970995e+00 -2.820364207e+00 -3.104798038e+00 3.58 -2.082869990e+00 -2.699449146e+00 -2.917809218e+00 3.60 -2.044806878e+00 -2.610561378e+00 -2.776151480e+00 3.62 -2.009133073e+00 -2.543150421e+00 -2.679296319e+00 3.64 -1.976852947e+00 -2.486577396e+00 -2.607222078e+00 3.66 -1.947700207e+00 -2.435031694e+00 -2.544452403e+00 3.68 -1.920888087e+00 -2.387122709e+00 -2.489240924e+00 3.70 -1.895616008e+00 -2.341786856e+00 -2.443530643e+00 3.72 -1.871122967e+00 -2.297428829e+00 -2.407529908e+00 3.74 -1.846527006e+00 -2.254555432e+00 -2.380434230e+00 3.76 -1.820995604e+00 -2.217149931e+00 -2.361223715e+00 3.78 -1.794736833e+00 -2.189243679e+00 -2.349048599e+00 3.80 -1.768414534e+00 -2.174277900e+00 -2.342976235e+00 3.82 -1.742487147e+00 -2.166094533e+00 -2.340964751e+00 3.84 -1.717328008e+00 -2.159963670e+00 -2.340602808e+00 3.86 -1.693286384e+00 -2.154036658e+00 -2.339500751e+00 3.88 -1.670401228e+00 -2.146424094e+00 -2.335272996e+00 3.90 -1.648045431e+00 -2.135192625e+00 -2.325613034e+00 3.92 -1.625386411e+00 -2.118411061e+00 -2.308311909e+00 3.94 -1.601743024e+00 -2.095000035e+00 -2.282338103e+00 3.96 -1.576883530e+00 -2.065819519e+00 -2.249195753e+00 3.98 -1.550641938e+00 -2.031954612e+00 -2.210613526e+00 4.00 -1.523096024e+00 -1.994724224e+00 -2.168294135e+00 4.02 -1.494311305e+00 -1.955862607e+00 -2.124092674e+00 4.04 -1.464331254e+00 -1.917261089e+00 -2.080312567e+00 4.06 -1.433254780e+00 -1.880898886e+00 -2.039624636e+00 4.08 -1.400945204e+00 -1.847852122e+00 -2.003416723e+00 4.10 -1.367032189e+00 -1.818021853e+00 -1.971352702e+00 4.12 -1.331307527e+00 -1.790811571e+00 -1.942794532e+00 4.14 -1.294146931e+00 -1.765261611e+00 -1.916855584e+00 4.16 -1.256286044e+00 -1.740361903e+00 -1.892550597e+00 4.18 -1.218657447e+00 -1.715074390e+00 -1.868845892e+00 4.20 -1.182338540e+00 -1.688435484e+00 -1.844806389e+00 4.22 -1.148132110e+00 -1.660248525e+00 -1.820162166e+00 4.24 -1.116621612e+00 -1.630976421e+00 -1.794604655e+00 4.26 -1.087668432e+00 -1.601253371e+00 -1.767777804e+00 4.28 -1.060757761e+00 -1.571709998e+00 -1.739320074e+00 4.30 -1.035264750e+00 -1.542871784e+00 -1.708977460e+00 4.32 -1.010645207e+00 -1.515215100e+00 -1.677943186e+00 4.34 -9.864848072e-01 -1.489114822e+00 -1.648288335e+00 4.36 -9.621909820e-01 -1.464571694e+00 -1.621583002e+00 4.38 -9.375411587e-01 -1.441529860e+00 -1.599273001e+00 4.40 -9.124544985e-01 -1.419964817e+00 -1.580695757e+00 4.42 -8.868669612e-01 -1.399885001e+00 -1.563139642e+00 4.44 -8.609883738e-01 -1.381329829e+00 -1.546329392e+00 4.46 -8.351277158e-01 -1.364262591e+00 -1.530037310e+00 4.48 -8.095715635e-01 -1.348332543e+00 -1.513992224e+00 4.50 -7.844050246e-01 -1.333045310e+00 -1.497855019e+00 4.52 -7.596402499e-01 -1.317868047e+00 -1.481272597e+00 4.54 -7.351235387e-01 -1.302234653e+00 -1.463874621e+00 4.56 -7.104512078e-01 -1.285542690e+00 -1.445262714e+00 4.58 -6.851845540e-01 -1.267207244e+00 -1.425000346e+00 4.60 -6.588994059e-01 -1.246720892e+00 -1.402633899e+00 4.62 -6.314606895e-01 -1.223989139e+00 -1.378171549e+00 4.64 -6.030255400e-01 -1.199234159e+00 -1.351967588e+00 4.66 -5.743335906e-01 -1.172712201e+00 -1.324413572e+00 4.68 -5.463690051e-01 -1.144727887e+00 -1.295979901e+00 4.70 -5.201659822e-01 -1.115781356e+00 -1.267240421e+00 4.72 -4.967419471e-01 -1.086602828e+00 -1.238879027e+00 4.74 -4.767879682e-01 -1.057906119e+00 -1.211545505e+00 4.76 -4.604237053e-01 -1.029760865e+00 -1.185155299e+00 4.78 -4.474161285e-01 -1.001994797e+00 -1.159338784e+00 4.80 -4.374951920e-01 -9.743792563e-01 -1.133666665e+00 4.82 -4.303766963e-01 -9.464872772e-01 -1.107645978e+00 4.84 -4.258065649e-01 -9.177418692e-01 -1.080714364e+00 4.86 -4.234855095e-01 -8.874978477e-01 -1.052232535e+00 4.88 -4.218837294e-01 -8.552709079e-01 -1.021772260e+00 4.90 -4.191967894e-01 -8.210381614e-01 -9.894743683e-01 4.92 -4.136416697e-01 -7.849247321e-01 -9.555784621e-01 4.94 -4.034293870e-01 -7.473736490e-01 -9.203540795e-01 4.96 -3.868220653e-01 -7.090091133e-01 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