# 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 = TaTi3 # 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 2.973854861e+02 nan nan 0.98 2.593293371e+02 nan nan 1.00 2.255101825e+02 nan nan 1.02 1.951352161e+02 nan nan 1.04 1.686816626e+02 nan nan 1.06 1.466380094e+02 2.639904427e+02 nan 1.08 1.284509190e+02 2.350627780e+02 2.908615984e+02 1.10 1.138785439e+02 2.100246473e+02 2.568628562e+02 1.12 1.029744479e+02 1.881949843e+02 2.256992430e+02 1.14 9.577016099e+01 1.686172143e+02 1.981875275e+02 1.16 9.037309456e+01 1.509157381e+02 1.744123342e+02 1.18 8.483028064e+01 1.352050616e+02 1.537083319e+02 1.20 7.921814373e+01 1.218884562e+02 1.360292028e+02 1.22 7.385958810e+01 1.104844204e+02 1.215650644e+02 1.24 6.878806118e+01 1.004023587e+02 1.102244229e+02 1.26 6.386812975e+01 9.209963645e+01 1.017038811e+02 1.28 5.895245009e+01 8.582612945e+01 9.546202782e+01 1.30 5.429843835e+01 8.047601009e+01 9.017585260e+01 1.32 4.992182531e+01 7.527324110e+01 8.506817856e+01 1.34 4.576417796e+01 7.026431981e+01 8.006234156e+01 1.36 4.184005096e+01 6.563020861e+01 7.541691535e+01 1.38 3.818520226e+01 6.133245120e+01 7.109117301e+01 1.40 3.471888304e+01 5.711445861e+01 6.673458774e+01 1.42 3.154134907e+01 5.279103413e+01 6.214220291e+01 1.44 2.873246156e+01 4.852792843e+01 5.775325714e+01 1.46 2.618206827e+01 4.455278605e+01 5.379750600e+01 1.48 2.373477015e+01 4.095892609e+01 5.010245351e+01 1.50 2.139427937e+01 3.772654405e+01 4.647592481e+01 1.52 1.928419241e+01 3.478432638e+01 4.295439117e+01 1.54 1.743688798e+01 3.202339089e+01 3.971418713e+01 1.56 1.573348399e+01 2.942021695e+01 3.679128658e+01 1.58 1.405709823e+01 2.700202839e+01 3.400789766e+01 1.60 1.243944671e+01 2.477646584e+01 3.129189974e+01 1.62 1.092586056e+01 2.272720421e+01 2.857273687e+01 1.64 9.595251014e+00 2.082152887e+01 2.589167675e+01 1.66 8.561185090e+00 1.904340334e+01 2.343104464e+01 1.68 7.734838490e+00 1.734545191e+01 2.124309360e+01 1.70 7.015259980e+00 1.567598816e+01 1.936267622e+01 1.72 6.329120807e+00 1.407168025e+01 1.764549699e+01 1.74 5.629934200e+00 1.261671888e+01 1.603861988e+01 1.76 4.970189123e+00 1.135549152e+01 1.451914034e+01 1.78 4.413415290e+00 1.022083134e+01 1.308118399e+01 1.80 3.941367725e+00 9.157223038e+00 1.176131453e+01 1.82 3.498431940e+00 8.148447399e+00 1.060381182e+01 1.84 3.040743574e+00 7.216154516e+00 9.595208720e+00 1.86 2.581140622e+00 6.387548479e+00 8.700592143e+00 1.88 2.151180036e+00 5.663191994e+00 7.886029035e+00 1.90 1.757615078e+00 5.028157469e+00 7.141605364e+00 1.92 1.396686707e+00 4.452871990e+00 6.459772308e+00 1.94 1.026756116e+00 3.917070586e+00 5.809587897e+00 1.96 5.241852726e-01 3.429873099e+00 5.167182580e+00 1.98 1.900356883e-02 3.027585535e+00 4.565753163e+00 2.00 -4.366439420e-01 2.719287998e+00 4.048005317e+00 2.02 -8.696627363e-01 2.474764572e+00 3.571989594e+00 2.04 -1.225257116e+00 2.255292978e+00 3.185885386e+00 2.06 -1.551871429e+00 2.011004320e+00 2.803603198e+00 2.08 -1.805331440e+00 1.734229754e+00 2.420208992e+00 2.10 -2.019657620e+00 1.443015173e+00 2.039598401e+00 2.12 -2.205014953e+00 1.118104423e+00 1.624134567e+00 2.14 -2.383126807e+00 7.274946662e-01 1.280095224e+00 2.16 -2.581539523e+00 3.932277763e-01 1.010336517e+00 2.18 -2.810215503e+00 -4.149595396e-02 7.981248264e-01 2.20 -3.076044500e+00 -6.225195342e-01 6.210158710e-01 2.22 -3.313234453e+00 -1.142737302e+00 4.594713119e-01 2.24 -3.536323584e+00 -1.594232289e+00 3.149114998e-01 2.26 -3.749309611e+00 -1.988352881e+00 1.840867778e-01 2.28 -3.948885871e+00 -2.312980405e+00 -1.887375946e-01 2.30 -4.121690183e+00 -2.590741401e+00 -6.565232028e-01 2.32 -4.276425941e+00 -2.808964545e+00 -1.114675143e+00 2.34 -4.430890237e+00 -2.983470839e+00 -1.507607758e+00 2.36 -4.584979548e+00 -3.140289307e+00 -1.824090775e+00 2.38 -4.734312784e+00 -3.290588777e+00 -2.102819637e+00 2.40 -4.873088380e+00 -3.448407886e+00 -2.374545506e+00 2.42 -4.997517501e+00 -3.630274822e+00 -2.667183620e+00 2.44 -5.108493158e+00 -3.834123979e+00 -2.992697074e+00 2.46 -5.206685765e+00 -4.052367506e+00 -3.351992854e+00 2.48 -5.284750673e+00 -4.241318150e+00 -3.679186873e+00 2.50 -5.330207454e+00 -4.412061338e+00 -3.975097080e+00 2.52 -5.362253450e+00 -4.565769327e+00 -4.229997897e+00 2.54 -5.395400311e+00 -4.704824592e+00 -4.443113542e+00 2.56 -5.428719391e+00 -4.831290257e+00 -4.616498384e+00 2.58 -5.455233446e+00 -4.946302317e+00 -4.756450460e+00 2.60 -5.468622959e+00 -5.050422822e+00 -4.872195706e+00 2.62 -5.474564235e+00 -5.141061510e+00 -4.970581236e+00 2.64 -5.477367103e+00 -5.216461377e+00 -5.051435572e+00 2.66 -5.475301545e+00 -5.279962224e+00 -5.115155923e+00 2.68 -5.465985983e+00 -5.335478026e+00 -5.164842510e+00 2.70 -5.447967011e+00 -5.385457601e+00 -5.209438419e+00 2.72 -5.423985317e+00 -5.430508031e+00 -5.263127368e+00 2.74 -5.395383885e+00 -5.464595558e+00 -5.332574913e+00 2.76 -5.361586753e+00 -5.487448458e+00 -5.392561919e+00 2.78 -5.318686765e+00 -5.501727308e+00 -5.435984974e+00 2.80 -5.270331187e+00 -5.511589783e+00 -5.471635455e+00 2.82 -5.217340203e+00 -5.516816227e+00 -5.502887398e+00 2.84 -5.148893081e+00 -5.518255282e+00 -5.530249081e+00 2.86 -5.074696321e+00 -5.519614210e+00 -5.548398142e+00 2.88 -4.989954727e+00 -5.512773518e+00 -5.562841020e+00 2.90 -4.880165525e+00 -5.497548458e+00 -5.572384839e+00 2.92 -4.762209641e+00 -5.480437472e+00 -5.571924634e+00 2.94 -4.651436804e+00 -5.460528855e+00 -5.559356816e+00 2.96 -4.548655032e+00 -5.433386148e+00 -5.540164700e+00 2.98 -4.454559834e+00 -5.395091873e+00 -5.520189214e+00 3.00 -4.368821649e+00 -5.345880564e+00 -5.499070260e+00 3.02 -4.287765558e+00 -5.289905092e+00 -5.474053181e+00 3.04 -4.205519467e+00 -5.236654090e+00 -5.442284954e+00 3.06 -4.118617664e+00 -5.183533960e+00 -5.403709001e+00 3.08 -4.028046340e+00 -5.124417215e+00 -5.362747115e+00 3.10 -3.935409114e+00 -5.063100095e+00 -5.324316721e+00 3.12 -3.837348971e+00 -4.999801078e+00 -5.287859341e+00 3.14 -3.735165022e+00 -4.930562648e+00 -5.250045353e+00 3.16 -3.641221706e+00 -4.854053934e+00 -5.209355861e+00 3.18 -3.526989614e+00 -4.773101715e+00 -5.165327436e+00 3.20 -3.391912710e+00 -4.695051822e+00 -5.118224836e+00 3.22 -3.276904141e+00 -4.626782118e+00 -5.068002200e+00 3.24 -3.175272720e+00 -4.572670229e+00 -5.014019823e+00 3.26 -3.076103376e+00 -4.522724243e+00 -4.954405891e+00 3.28 -2.988857974e+00 -4.468497561e+00 -4.886994265e+00 3.30 -2.920529825e+00 -4.409410546e+00 -4.812248585e+00 3.32 -2.873793284e+00 -4.346156751e+00 -4.734984373e+00 3.34 -2.837577516e+00 -4.279349730e+00 -4.661555143e+00 3.36 -2.804290406e+00 -4.208694963e+00 -4.597199687e+00 3.38 -2.765898423e+00 -4.132741096e+00 -4.537784997e+00 3.40 -2.721179511e+00 -4.049644640e+00 -4.473949635e+00 3.42 -2.676682856e+00 -3.959672266e+00 -4.397061011e+00 3.44 -2.634941547e+00 -3.861852494e+00 -4.305790482e+00 3.46 -2.592459284e+00 -3.750240391e+00 -4.203086845e+00 3.48 -2.545394541e+00 -3.631264185e+00 -4.089566769e+00 3.50 -2.493725723e+00 -3.515743833e+00 -3.959483939e+00 3.52 -2.437958986e+00 -3.394934310e+00 -3.814546138e+00 3.54 -2.380720222e+00 -3.263172498e+00 -3.660325220e+00 3.56 -2.324772572e+00 -3.129938374e+00 -3.516863500e+00 3.58 -2.272492100e+00 -3.006878678e+00 -3.378796973e+00 3.60 -2.221931311e+00 -2.899612898e+00 -3.233551203e+00 3.62 -2.170847868e+00 -2.808730583e+00 -3.104441000e+00 3.64 -2.119545645e+00 -2.733793544e+00 -3.003819214e+00 3.66 -2.068847563e+00 -2.672522749e+00 -2.923490159e+00 3.68 -2.018804167e+00 -2.619886441e+00 -2.858073031e+00 3.70 -1.969592989e+00 -2.572474224e+00 -2.806219688e+00 3.72 -1.921853825e+00 -2.527700768e+00 -2.765990871e+00 3.74 -1.877270177e+00 -2.486018397e+00 -2.734470044e+00 3.76 -1.838842036e+00 -2.451972819e+00 -2.709284635e+00 3.78 -1.807651596e+00 -2.429492260e+00 -2.688169528e+00 3.80 -1.783709039e+00 -2.421764907e+00 -2.669163440e+00 3.82 -1.766439984e+00 -2.419406426e+00 -2.651303282e+00 3.84 -1.754904898e+00 -2.416222715e+00 -2.633866158e+00 3.86 -1.747904759e+00 -2.410546267e+00 -2.615776806e+00 3.88 -1.743809135e+00 -2.400824672e+00 -2.595714069e+00 3.90 -1.740859525e+00 -2.385919839e+00 -2.572210225e+00 3.92 -1.737408299e+00 -2.364761112e+00 -2.543700838e+00 3.94 -1.732023285e+00 -2.336876872e+00 -2.509052876e+00 3.96 -1.723736586e+00 -2.303129148e+00 -2.468665705e+00 3.98 -1.711644832e+00 -2.264656148e+00 -2.423276462e+00 4.00 -1.695225507e+00 -2.222795709e+00 -2.373759074e+00 4.02 -1.674913755e+00 -2.179063564e+00 -2.321178022e+00 4.04 -1.651509606e+00 -2.134914338e+00 -2.267094014e+00 4.06 -1.625874082e+00 -2.091147725e+00 -2.212632988e+00 4.08 -1.598654803e+00 -2.047849293e+00 -2.158190991e+00 4.10 -1.570320455e+00 -2.005059715e+00 -2.104358933e+00 4.12 -1.541465577e+00 -1.962739881e+00 -2.051892544e+00 4.14 -1.512572785e+00 -1.920867368e+00 -2.001362434e+00 4.16 -1.484080746e+00 -1.880165352e+00 -1.953560209e+00 4.18 -1.456488755e+00 -1.841692261e+00 -1.909855386e+00 4.20 -1.430333034e+00 -1.806317006e+00 -1.871509331e+00 4.22 -1.405809907e+00 -1.774162401e+00 -1.838575700e+00 4.24 -1.382909566e+00 -1.745063497e+00 -1.810303640e+00 4.26 -1.361271972e+00 -1.718753591e+00 -1.785769252e+00 4.28 -1.340368530e+00 -1.694591896e+00 -1.763894919e+00 4.30 -1.319640868e+00 -1.671932354e+00 -1.743604667e+00 4.32 -1.298646391e+00 -1.650274153e+00 -1.725370746e+00 4.34 -1.277089588e+00 -1.629284382e+00 -1.710640925e+00 4.36 -1.254506952e+00 -1.608984895e+00 -1.700579177e+00 4.38 -1.230369888e+00 -1.589539199e+00 -1.696385034e+00 4.40 -1.204113829e+00 -1.571126272e+00 -1.696442230e+00 4.42 -1.175158114e+00 -1.553918218e+00 -1.696353855e+00 4.44 -1.143052857e+00 -1.538087259e+00 -1.695195894e+00 4.46 -1.107330371e+00 -1.523502723e+00 -1.692110231e+00 4.48 -1.067600240e+00 -1.509432756e+00 -1.686604355e+00 4.50 -1.024556536e+00 -1.495347929e+00 -1.678722365e+00 4.52 -9.794128396e-01 -1.480705577e+00 -1.668549862e+00 4.54 -9.333986007e-01 -1.464925689e+00 -1.656191278e+00 4.56 -8.877068156e-01 -1.447383348e+00 -1.641744041e+00 4.58 -8.436788440e-01 -1.427660457e+00 -1.625278537e+00 4.60 -8.025371910e-01 -1.405739311e+00 -1.606846640e+00 4.62 -7.638806919e-01 -1.381804780e+00 -1.586656464e+00 4.64 -7.266901584e-01 -1.356176342e+00 -1.565038935e+00 4.66 -6.903424271e-01 -1.329216401e+00 -1.542344478e+00 4.68 -6.543409705e-01 -1.301350892e+00 -1.519003108e+00 4.70 -6.181611192e-01 -1.273068490e+00 -1.495513831e+00 4.72 -5.814632378e-01 -1.244926692e+00 -1.472423521e+00 4.74 -5.451693927e-01 -1.217454207e+00 -1.450195474e+00 4.76 -5.103278140e-01 -1.190703232e+00 -1.428668311e+00 4.78 -4.776890440e-01 -1.164563414e+00 -1.407462463e+00 4.80 -4.479864968e-01 -1.138888385e+00 -1.386164918e+00 4.82 -4.219424806e-01 -1.113240989e+00 -1.364331040e+00 4.84 -4.002179253e-01 -1.086965263e+00 -1.341484398e+00 4.86 -3.828707008e-01 -1.059336482e+00 -1.317110253e+00 4.88 -3.684874085e-01 -1.029679590e+00 -1.290761848e+00 4.90 -3.553488026e-01 -9.974924406e-01 -1.262205698e+00 4.92 -3.417418592e-01 -9.623736217e-01 -1.231208397e+00 4.94 -3.259479846e-01 -9.245541183e-01 -1.197495642e+00 4.96 -3.062428735e-01 -8.844991469e-01 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