# 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 = MoTi # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z B4--ZnS--wurtzit B4--ZnS--wurtzit L1_0--AuCu L1_0--AuCu 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 3.801638548e+03 3.801638548e+03 nan nan 0.76 nan nan nan nan nan nan 3.389481949e+03 3.389481949e+03 nan nan 0.78 nan nan nan nan nan nan 3.024242659e+03 3.024242659e+03 nan nan 0.80 nan nan nan nan nan nan 2.700243663e+03 2.700243663e+03 nan nan 0.82 nan nan nan nan nan nan 2.412535206e+03 2.412535206e+03 nan nan 0.84 nan nan nan nan 2.155938946e+03 2.155938946e+03 2.156533489e+03 2.156533489e+03 nan nan 0.86 nan nan nan nan 1.928487485e+03 1.928487485e+03 1.928424395e+03 1.928424395e+03 nan nan 0.88 nan nan nan nan 1.725640422e+03 1.725640422e+03 1.725661042e+03 1.725661042e+03 nan nan 0.90 nan nan nan nan 1.544881149e+03 1.544881149e+03 1.545032445e+03 1.545032445e+03 nan nan 0.92 nan nan nan nan 1.383835581e+03 1.383835581e+03 1.383549190e+03 1.383549190e+03 nan nan 0.94 1.904787767e+03 1.904787767e+03 nan nan 1.239927734e+03 1.239927734e+03 1.239730150e+03 1.239730150e+03 nan nan 0.96 1.707654273e+03 1.707654273e+03 nan nan 1.111305765e+03 1.111305765e+03 1.111232850e+03 1.111232850e+03 nan nan 0.98 1.531344977e+03 1.531344977e+03 nan nan 9.962454537e+02 9.962454537e+02 9.962080548e+02 9.962080548e+02 nan nan 1.00 1.373596535e+03 1.373596535e+03 nan nan 8.933333373e+02 8.933333373e+02 8.932751328e+02 8.932751328e+02 nan nan 1.02 1.232915651e+03 1.232915651e+03 nan nan 8.012683688e+02 8.012683688e+02 8.010526202e+02 8.010526202e+02 nan nan 1.04 1.107096585e+03 1.107096585e+03 nan nan 7.190162879e+02 7.190162879e+02 7.187448592e+02 7.187448592e+02 nan nan 1.06 9.945618146e+02 9.945618146e+02 nan nan 6.454282064e+02 6.454282064e+02 6.450492016e+02 6.450492016e+02 nan nan 1.08 8.934742831e+02 8.934742831e+02 1.198086709e+03 1.198086709e+03 5.793770324e+02 5.793770324e+02 5.789112857e+02 5.789112857e+02 1.221567618e+03 1.221567618e+03 1.10 8.022833470e+02 8.022833470e+02 1.077425261e+03 1.077425261e+03 5.200790153e+02 5.200790153e+02 5.195272097e+02 5.195272097e+02 1.098483065e+03 1.098483065e+03 1.12 7.202866470e+02 7.202866470e+02 9.686156095e+02 9.686156095e+02 4.666694902e+02 4.666694902e+02 4.663032640e+02 4.663032640e+02 9.881234093e+02 9.881234093e+02 1.14 6.468118246e+02 6.468118246e+02 8.708246532e+02 8.708246532e+02 4.187081208e+02 4.187081208e+02 4.187981109e+02 4.187981109e+02 8.886698238e+02 8.886698238e+02 1.16 5.809400016e+02 5.809400016e+02 7.832293616e+02 7.832293616e+02 3.757989219e+02 3.757989219e+02 3.760885298e+02 3.760885298e+02 7.996681871e+02 7.996681871e+02 1.18 5.220996223e+02 5.220996223e+02 7.048754308e+02 7.048754308e+02 3.374561991e+02 3.374561991e+02 3.375593927e+02 3.375593927e+02 7.188891030e+02 7.188891030e+02 1.20 4.693902199e+02 4.693902199e+02 6.344919365e+02 6.344919365e+02 3.029052882e+02 3.029052882e+02 3.028542272e+02 3.028542272e+02 6.468480985e+02 6.468480985e+02 1.22 4.218834376e+02 4.218834376e+02 5.713073421e+02 5.713073421e+02 2.718538256e+02 2.718538256e+02 2.714910131e+02 2.714910131e+02 5.819697138e+02 5.819697138e+02 1.24 3.790596990e+02 3.790596990e+02 5.143878543e+02 5.143878543e+02 2.439243529e+02 2.439243529e+02 2.432619328e+02 2.432619328e+02 5.240636742e+02 5.240636742e+02 1.26 3.405727456e+02 3.405727456e+02 4.630485733e+02 4.630485733e+02 2.187548454e+02 2.187548454e+02 2.179615476e+02 2.179615476e+02 4.720874828e+02 4.720874828e+02 1.28 3.058334768e+02 3.058334768e+02 4.168747684e+02 4.168747684e+02 1.961454086e+02 1.961454086e+02 1.952706582e+02 1.952706582e+02 4.260966116e+02 4.260966116e+02 1.30 2.748414419e+02 2.748414419e+02 3.753331780e+02 3.753331780e+02 1.758702123e+02 1.758702123e+02 1.749852544e+02 1.749852544e+02 3.844280868e+02 3.844280868e+02 1.32 2.471704675e+02 2.471704675e+02 3.377613662e+02 3.377613662e+02 1.576291781e+02 1.576291781e+02 1.568066041e+02 1.568066041e+02 3.471127973e+02 3.471127973e+02 1.34 2.223654917e+02 2.223654917e+02 3.037633634e+02 3.037633634e+02 1.411963261e+02 1.411963261e+02 1.405139295e+02 1.405139295e+02 3.134108049e+02 3.134108049e+02 1.36 1.997792800e+02 1.997792800e+02 2.730767435e+02 2.730767435e+02 1.263526199e+02 1.263526199e+02 1.259066724e+02 1.259066724e+02 2.824237123e+02 2.824237123e+02 1.38 1.792676091e+02 1.792676091e+02 2.456887788e+02 2.456887788e+02 1.130874556e+02 1.130874556e+02 1.128440150e+02 1.128440150e+02 2.540080912e+02 2.540080912e+02 1.40 1.607999459e+02 1.607999459e+02 2.212428932e+02 2.212428932e+02 1.012682333e+02 1.012682333e+02 1.011816717e+02 1.011816717e+02 2.284589962e+02 2.284589962e+02 1.42 1.441580466e+02 1.441580466e+02 1.992526588e+02 1.992526588e+02 9.066163543e+01 9.066163543e+01 9.069998708e+01 9.069998708e+01 2.056149351e+02 2.056149351e+02 1.44 1.292304937e+02 1.292304937e+02 1.794966756e+02 1.794966756e+02 8.116109636e+01 8.116109636e+01 8.127272666e+01 8.127272666e+01 1.851074234e+02 1.851074234e+02 1.46 1.158759525e+02 1.158759525e+02 1.616668511e+02 1.616668511e+02 7.262183793e+01 7.262183793e+01 7.277009531e+01 7.277009531e+01 1.666363628e+02 1.666363628e+02 1.48 1.039087127e+02 1.039087127e+02 1.454944859e+02 1.454944859e+02 6.489248483e+01 6.489248483e+01 6.508737835e+01 6.508737835e+01 1.500988999e+02 1.500988999e+02 1.50 9.314041181e+01 9.314041181e+01 1.308858938e+02 1.308858938e+02 5.790646826e+01 5.790646826e+01 5.811628540e+01 5.811628540e+01 1.351720145e+02 1.351720145e+02 1.52 8.343980531e+01 8.343980531e+01 1.176891270e+02 1.176891270e+02 5.160095823e+01 5.160095823e+01 5.176671489e+01 5.176671489e+01 1.217211577e+02 1.217211577e+02 1.54 7.474897422e+01 7.474897422e+01 1.057707535e+02 1.057707535e+02 4.592351427e+01 4.592351427e+01 4.607283318e+01 4.607283318e+01 1.097951520e+02 1.097951520e+02 1.56 6.692958156e+01 6.692958156e+01 9.505226973e+01 9.505226973e+01 4.083901732e+01 4.083901732e+01 4.100385763e+01 4.100385763e+01 9.886441396e+01 9.886441396e+01 1.58 5.995810525e+01 5.995810525e+01 8.544510670e+01 8.544510670e+01 3.633427854e+01 3.633427854e+01 3.647791068e+01 3.647791068e+01 8.895801670e+01 8.895801670e+01 1.60 5.378030666e+01 5.378030666e+01 7.694161503e+01 7.694161503e+01 3.233969836e+01 3.233969836e+01 3.238974583e+01 3.238974583e+01 8.007442558e+01 8.007442558e+01 1.62 4.822440955e+01 4.822440955e+01 6.927896956e+01 6.927896956e+01 2.875429326e+01 2.875429326e+01 2.871283897e+01 2.871283897e+01 7.203611108e+01 7.203611108e+01 1.64 4.316317373e+01 4.316317373e+01 6.229803497e+01 6.229803497e+01 2.549539561e+01 2.549539561e+01 2.542777568e+01 2.542777568e+01 6.494939955e+01 6.494939955e+01 1.66 3.853523192e+01 3.853523192e+01 5.596427090e+01 5.596427090e+01 2.254402967e+01 2.254402967e+01 2.251567163e+01 2.251567163e+01 5.867266756e+01 5.867266756e+01 1.68 3.428766126e+01 3.428766126e+01 5.020849252e+01 5.020849252e+01 1.988046561e+01 1.988046561e+01 1.985251781e+01 1.985251781e+01 5.294578573e+01 5.294578573e+01 1.70 3.042441817e+01 3.042441817e+01 4.491394359e+01 4.491394359e+01 1.711045487e+01 1.711045487e+01 1.715091343e+01 1.715091343e+01 4.778470585e+01 4.778470585e+01 1.72 2.695211184e+01 2.695211184e+01 4.005936991e+01 4.005936991e+01 1.463517711e+01 1.463517711e+01 1.478424479e+01 1.478424479e+01 4.311567803e+01 4.311567803e+01 1.74 2.382523843e+01 2.382523843e+01 3.567814860e+01 3.567814860e+01 1.251152472e+01 1.251152472e+01 1.271910250e+01 1.271910250e+01 3.892933310e+01 3.892933310e+01 1.76 2.097724806e+01 2.097724806e+01 3.178170317e+01 3.178170317e+01 1.067629787e+01 1.067629787e+01 1.094218883e+01 1.094218883e+01 3.505357992e+01 3.505357992e+01 1.78 1.839355117e+01 1.839355117e+01 2.831694041e+01 2.831694041e+01 9.056025045e+00 9.056025045e+00 9.396785706e+00 9.396785706e+00 3.154850416e+01 3.154850416e+01 1.80 1.612302811e+01 1.612302811e+01 2.526584813e+01 2.526584813e+01 7.644961166e+00 7.644961166e+00 8.083477122e+00 8.083477122e+00 2.854138183e+01 2.854138183e+01 1.82 1.416376724e+01 1.416376724e+01 2.256165991e+01 2.256165991e+01 6.440142559e+00 6.440142559e+00 6.877064041e+00 6.877064041e+00 2.583761400e+01 2.583761400e+01 1.84 1.242831169e+01 1.242831169e+01 2.016652578e+01 2.016652578e+01 5.421054357e+00 5.421054357e+00 5.771921037e+00 5.771921037e+00 2.336503047e+01 2.336503047e+01 1.86 1.082745380e+01 1.082745380e+01 1.802618913e+01 1.802618913e+01 4.545904290e+00 4.545904290e+00 4.776566542e+00 4.776566542e+00 2.108325572e+01 2.108325572e+01 1.88 9.350330790e+00 9.350330790e+00 1.610497587e+01 1.610497587e+01 3.785103077e+00 3.785103077e+00 3.889112587e+00 3.889112587e+00 1.893336944e+01 1.893336944e+01 1.90 8.042643812e+00 8.042643812e+00 1.438520525e+01 1.438520525e+01 3.118257619e+00 3.118257619e+00 3.103196313e+00 3.103196313e+00 1.690417253e+01 1.690417253e+01 1.92 6.805877364e+00 6.805877364e+00 1.280000738e+01 1.280000738e+01 2.508142971e+00 2.508142971e+00 2.411387087e+00 2.411387087e+00 1.504070447e+01 1.504070447e+01 1.94 5.283815737e+00 5.283815737e+00 1.128760677e+01 1.128760677e+01 1.924286936e+00 1.924286936e+00 1.796743920e+00 1.796743920e+00 1.334068934e+01 1.334068934e+01 1.96 4.022993525e+00 4.022993525e+00 9.838629589e+00 9.838629589e+00 1.361851368e+00 1.361851368e+00 1.271335958e+00 1.271335958e+00 1.191182349e+01 1.191182349e+01 1.98 2.984770666e+00 2.984770666e+00 8.492560861e+00 8.492560861e+00 8.305880347e-01 8.305880347e-01 8.109728001e-01 8.109728001e-01 1.083140401e+01 1.083140401e+01 2.00 2.116896489e+00 2.116896489e+00 7.290387061e+00 7.290387061e+00 1.304982946e-01 1.304982946e-01 1.155328230e-01 1.155328230e-01 9.729667031e+00 9.729667031e+00 2.02 1.393475619e+00 1.393475619e+00 6.246153250e+00 6.246153250e+00 -6.098285011e-01 -6.098285011e-01 -5.328602287e-01 -5.328602287e-01 8.555251359e+00 8.555251359e+00 2.04 7.890750702e-01 7.890750702e-01 5.342963376e+00 5.342963376e+00 -1.206534776e+00 -1.206534776e+00 -1.065040706e+00 -1.065040706e+00 7.424294262e+00 7.424294262e+00 2.06 2.624292049e-01 2.624292049e-01 4.523811386e+00 4.523811386e+00 -1.739071364e+00 -1.739071364e+00 -1.549199539e+00 -1.549199539e+00 6.380180873e+00 6.380180873e+00 2.08 -2.125596133e-01 -2.125596133e-01 3.724602621e+00 3.724602621e+00 -2.228360036e+00 -2.228360036e+00 -1.993171734e+00 -1.993171734e+00 5.461940736e+00 5.461940736e+00 2.10 -6.174811993e-01 -6.174811993e-01 2.735905594e+00 2.735905594e+00 -2.675044020e+00 -2.675044020e+00 -2.412146779e+00 -2.412146779e+00 4.536988563e+00 4.536988563e+00 2.12 -9.599498630e-01 -9.599498630e-01 1.871625802e+00 1.871625802e+00 -3.060428674e+00 -3.060428674e+00 -2.784805539e+00 -2.784805539e+00 3.507653890e+00 3.507653890e+00 2.14 -1.454164746e+00 -1.454164746e+00 1.122041592e+00 1.122041592e+00 -3.393124059e+00 -3.393124059e+00 -3.120992408e+00 -3.120992408e+00 2.675831166e+00 2.675831166e+00 2.16 -1.942963488e+00 -1.942963488e+00 4.726982453e-01 4.726982453e-01 -3.676398791e+00 -3.676398791e+00 -3.425366343e+00 -3.425366343e+00 1.961739629e+00 1.961739629e+00 2.18 -2.361459321e+00 -2.361459321e+00 -6.040529324e-02 -6.040529324e-02 -3.860139603e+00 -3.860139603e+00 -3.639839334e+00 -3.639839334e+00 1.331966325e+00 1.331966325e+00 2.20 -2.723366048e+00 -2.723366048e+00 -5.848481352e-01 -5.848481352e-01 -3.980787354e+00 -3.980787354e+00 -3.798259229e+00 -3.798259229e+00 7.731611575e-01 7.731611575e-01 2.22 -3.059927561e+00 -3.059927561e+00 -1.231183307e+00 -1.231183307e+00 -4.090028366e+00 -4.090028366e+00 -3.939223860e+00 -3.939223860e+00 2.270526966e-01 2.270526966e-01 2.24 -3.328423626e+00 -3.328423626e+00 -1.695633400e+00 -1.695633400e+00 -4.136847899e+00 -4.136847899e+00 -4.019259255e+00 -4.019259255e+00 -4.162419913e-01 -4.162419913e-01 2.26 -3.571127860e+00 -3.571127860e+00 -2.043304310e+00 -2.043304310e+00 -4.163865026e+00 -4.163865026e+00 -4.076582048e+00 -4.076582048e+00 -1.035891122e+00 -1.035891122e+00 2.28 -3.788451382e+00 -3.788451382e+00 -2.304892848e+00 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