# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Ti # implementation = 2025--Sharifi-H--Fe-Ti--LAMMPS--ipr1 # composition = FeTi3 # 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 2025-07-01 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 2.210416699e+02 nan nan 0.92 2.101558748e+02 nan nan 0.94 1.993493835e+02 nan nan 0.96 1.886725672e+02 nan nan 0.98 1.781758063e+02 1.981117312e+02 nan 1.00 1.679065262e+02 1.888060647e+02 nan 1.02 1.579073424e+02 1.794868751e+02 2.042535027e+02 1.04 1.482150166e+02 1.702292754e+02 1.941040785e+02 1.06 1.388628849e+02 1.611064725e+02 1.839946636e+02 1.08 1.299347900e+02 1.523336575e+02 1.742563310e+02 1.10 1.214521400e+02 1.439665179e+02 1.649791504e+02 1.12 1.134035276e+02 1.359796655e+02 1.561302994e+02 1.14 1.057772307e+02 1.283526073e+02 1.476833370e+02 1.16 9.856095955e+01 1.210683069e+02 1.396163785e+02 1.18 9.174179980e+01 1.141122515e+02 1.319109418e+02 1.20 8.530623430e+01 1.074717487e+02 1.245510722e+02 1.22 7.924021468e+01 1.011354001e+02 1.175226800e+02 1.24 7.352926382e+01 9.509271396e+01 1.108130466e+02 1.26 6.815859309e+01 8.933382188e+01 1.044104570e+02 1.28 6.311322430e+01 8.384927738e+01 9.830393052e+01 1.30 5.837810968e+01 7.862991515e+01 9.248302646e+01 1.32 5.393824409e+01 7.366675665e+01 8.693770507e+01 1.34 4.977876746e+01 6.895095011e+01 8.165823129e+01 1.36 4.588505573e+01 6.447373572e+01 7.663510959e+01 1.38 4.224279957e+01 6.022642910e+01 7.185904180e+01 1.40 3.883807057e+01 5.620041782e+01 6.732090170e+01 1.42 3.565737557e+01 5.238716672e+01 6.301172145e+01 1.44 3.268769995e+01 4.877822923e+01 5.892268644e+01 1.46 2.991654065e+01 4.536526211e+01 5.504513573e+01 1.48 2.733193015e+01 4.214004214e+01 5.137056623e+01 1.50 2.492245214e+01 3.909448330e+01 4.789063891e+01 1.52 2.267725018e+01 3.622065404e+01 4.459718678e+01 1.54 2.058603008e+01 3.351079215e+01 4.148222303e+01 1.56 1.863905706e+01 3.095731473e+01 3.853794912e+01 1.58 1.682714722e+01 2.855282793e+01 3.575676260e+01 1.60 1.514164480e+01 2.629013681e+01 3.313126413e+01 1.62 1.357439152e+01 2.416225476e+01 3.065426389e+01 1.64 1.211770131e+01 2.216241198e+01 2.831878711e+01 1.66 1.076433801e+01 2.028406280e+01 2.611807853e+01 1.68 9.507494811e+00 1.852089177e+01 2.404560590e+01 1.70 8.340775362e+00 1.686681844e+01 2.209506274e+01 1.72 7.258176476e+00 1.531600070e+01 2.026037037e+01 1.74 6.254070063e+00 1.386283689e+01 1.853567900e+01 1.76 5.323185661e+00 1.250196632e+01 1.691536771e+01 1.78 4.460594015e+00 1.122826502e+01 1.539403842e+01 1.80 3.661690966e+00 1.003683720e+01 1.396650413e+01 1.82 2.922181614e+00 8.923013696e+00 1.262778068e+01 1.84 2.238064714e+00 7.882343123e+00 1.137308090e+01 1.86 1.605619228e+00 6.910581569e+00 1.019781007e+01 1.88 1.021408022e+00 6.003687800e+00 9.097562230e+00 1.90 4.822478961e-01 5.157818694e+00 8.068117179e+00 1.92 -1.483411816e-02 4.369324612e+00 7.105437692e+00 1.94 -4.726233060e-01 3.634744625e+00 6.205666850e+00 1.96 -8.937293218e-01 2.950801562e+00 5.365125358e+00 1.98 -1.280596867e+00 2.314396831e+00 4.580308655e+00 2.00 -1.635515640e+00 1.722604903e+00 3.847883800e+00 2.02 -1.960629621e+00 1.172659147e+00 3.164686110e+00 2.04 -2.257945765e+00 6.619375789e-01 2.527715450e+00 2.06 -2.529342143e+00 1.879681429e-01 1.934132249e+00 2.08 -2.776588811e+00 -2.515746735e-01 1.381255215e+00 2.10 -3.001386932e+00 -6.588660448e-01 8.665701337e-01 2.12 -3.205329907e+00 -1.035945564e+00 3.877133900e-01 2.14 -3.389898309e+00 -1.384729508e+00 -5.754149595e-02 2.16 -3.556467486e+00 -1.707016271e+00 -4.712884697e-01 2.18 -3.706314674e+00 -2.004491693e+00 -8.554936658e-01 2.20 -3.840625636e+00 -2.278734352e+00 -1.212000335e+00 2.22 -3.960500891e+00 -2.531220772e+00 -1.542533896e+00 2.24 -4.066961535e+00 -2.763330551e+00 -1.848707064e+00 2.26 -4.160954703e+00 -2.976351401e+00 -2.132025064e+00 2.28 -4.243358675e+00 -3.171484071e+00 -2.393890844e+00 2.30 -4.314987666e+00 -3.349847157e+00 -2.635610272e+00 2.32 -4.376596494e+00 -3.512486292e+00 -2.858403825e+00 2.34 -4.428886341e+00 -3.660401562e+00 -3.063444816e+00 2.36 -4.472509980e+00 -3.794536443e+00 -3.251842386e+00 2.38 -4.508075473e+00 -3.915772648e+00 -3.424632902e+00 2.40 -4.536160421e+00 -4.024934475e+00 -3.582785074e+00 2.42 -4.557381197e+00 -4.122792846e+00 -3.727204734e+00 2.44 -4.572336805e+00 -4.210069038e+00 -3.858739249e+00 2.46 -4.581572591e+00 -4.287438135e+00 -3.978181608e+00 2.48 -4.585584993e+00 -4.355532216e+00 -4.086274220e+00 2.50 -4.584826062e+00 -4.414943318e+00 -4.183712416e+00 2.52 -4.579707554e+00 -4.466226159e+00 -4.271147705e+00 2.54 -4.570604648e+00 -4.509902013e+00 -4.349190792e+00 2.56 -4.557859315e+00 -4.546481836e+00 -4.418414369e+00 2.58 -4.541783370e+00 -4.576460461e+00 -4.479355712e+00 2.60 -4.522661247e+00 -4.600298204e+00 -4.532519082e+00 2.62 -4.500752523e+00 -4.618422869e+00 -4.578377959e+00 2.64 -4.476294220e+00 -4.631232232e+00 -4.617377117e+00 2.66 -4.449502897e+00 -4.639096317e+00 -4.649934552e+00 2.68 -4.420576568e+00 -4.642359504e+00 -4.676443274e+00 2.70 -4.389696443e+00 -4.641342472e+00 -4.697272973e+00 2.72 -4.357028510e+00 -4.636343990e+00 -4.712771578e+00 2.74 -4.322725680e+00 -4.627642572e+00 -4.723266692e+00 2.76 -4.286933432e+00 -4.615497998e+00 -4.729066940e+00 2.78 -4.249772907e+00 -4.600152720e+00 -4.730463206e+00 2.80 -4.211356652e+00 -4.581833148e+00 -4.727729784e+00 2.82 -4.171800103e+00 -4.560750839e+00 -4.721125440e+00 2.84 -4.131203824e+00 -4.537103586e+00 -4.710894392e+00 2.86 -4.089660806e+00 -4.511076420e+00 -4.697267224e+00 2.88 -4.047257186e+00 -4.482842535e+00 -4.680461728e+00 2.90 -4.004072921e+00 -4.452564145e+00 -4.660683600e+00 2.92 -3.960182388e+00 -4.420393274e+00 -4.638127313e+00 2.94 -3.915658137e+00 -4.386481012e+00 -4.612989463e+00 2.96 -3.870579985e+00 -4.351001099e+00 -4.585503720e+00 2.98 -3.825024359e+00 -4.314120881e+00 -4.555896935e+00 3.00 -3.779061551e+00 -4.275993456e+00 -4.524377013e+00 3.02 -3.732756380e+00 -4.236758926e+00 -4.491134452e+00 3.04 -3.686168805e+00 -4.196545566e+00 -4.456343769e+00 3.06 -3.639354490e+00 -4.155470899e+00 -4.420164810e+00 3.08 -3.592365333e+00 -4.113642706e+00 -4.382743963e+00 3.10 -3.545249966e+00 -4.071159955e+00 -4.344215273e+00 3.12 -3.498054225e+00 -4.028113659e+00 -4.304701471e+00 3.14 -3.450821602e+00 -3.984587665e+00 -4.264314924e+00 3.16 -3.403593688e+00 -3.940659371e+00 -4.223158507e+00 3.18 -3.356410600e+00 -3.896400357e+00 -4.181326414e+00 3.20 -3.309311414e+00 -3.851876951e+00 -4.138904896e+00 3.22 -3.262334574e+00 -3.807150685e+00 -4.095972954e+00 3.24 -3.215518296e+00 -3.762278674e+00 -4.052602969e+00 3.26 -3.168900922e+00 -3.717313892e+00 -4.008861294e+00 3.28 -3.122521215e+00 -3.672305353e+00 -3.964808792e+00 3.30 -3.076418554e+00 -3.627298210e+00 -3.920501341e+00 3.32 -3.030632999e+00 -3.582333787e+00 -3.875990307e+00 3.34 -2.985205183e+00 -3.537449575e+00 -3.831322972e+00 3.36 -2.940176006e+00 -3.492679214e+00 -3.786542950e+00 3.38 -2.895586131e+00 -3.448052512e+00 -3.741690569e+00 3.40 -2.851475270e+00 -3.403595529e+00 -3.696803230e+00 3.42 -2.807881320e+00 -3.359330756e+00 -3.651915754e+00 3.44 -2.764839394e+00 -3.315277397e+00 -3.607060712e+00 3.46 -2.722380845e+00 -3.271451768e+00 -3.562268739e+00 3.48 -2.680532383e+00 -3.227867792e+00 -3.517562385e+00 3.50 -2.639315387e+00 -3.184537557e+00 -3.472795345e+00 3.52 -2.598745520e+00 -3.141471904e+00 -3.427506458e+00 3.54 -2.558832678e+00 -3.098681013e+00 -3.382449245e+00 3.56 -2.519581336e+00 -3.056174939e+00 -3.338276597e+00 3.58 -2.480991226e+00 -3.013964066e+00 -3.294325853e+00 3.60 -2.443058318e+00 -2.972059477e+00 -3.250622467e+00 3.62 -2.405775972e+00 -2.930473206e+00 -3.207192216e+00 3.64 -2.369136170e+00 -2.889218392e+00 -3.164061389e+00 3.66 -2.333130698e+00 -2.848309330e+00 -3.121256932e+00 3.68 -2.297752173e+00 -2.807761436e+00 -3.078806543e+00 3.70 -2.262994848e+00 -2.767591140e+00 -3.036738679e+00 3.72 -2.228855136e+00 -2.727815711e+00 -2.995082493e+00 3.74 -2.195331863e+00 -2.688453023e+00 -2.953867663e+00 3.76 -2.162426256e+00 -2.649521280e+00 -2.913124126e+00 3.78 -2.130141722e+00 -2.611038682e+00 -2.872881696e+00 3.80 -2.098483471e+00 -2.573023050e+00 -2.833169604e+00 3.82 -2.067458060e+00 -2.535491426e+00 -2.794015951e+00 3.84 -2.037072900e+00 -2.498459646e+00 -2.755447121e+00 3.86 -2.007335781e+00 -2.461941925e+00 -2.717487192e+00 3.88 -1.978254435e+00 -2.425950477e+00 -2.680157388e+00 3.90 -1.949836153e+00 -2.390495202e+00 -2.643475619e+00 3.92 -1.922087445e+00 -2.355583464e+00 -2.607456164e+00 3.94 -1.895013739e+00 -2.321219993e+00 -2.572109522e+00 3.96 -1.868619093e+00 -2.287406918e+00 -2.537442448e+00 3.98 -1.842905910e+00 -2.254143938e+00 -2.503458200e+00 4.00 -1.817874640e+00 -2.221428607e+00 -2.470156945e+00 4.02 -1.791924535e+00 -2.189256727e+00 -2.437536322e+00 4.04 -1.737062377e+00 -2.157622804e+00 -2.405592094e+00 4.06 -1.416258068e+00 -2.126520525e+00 -2.374318847e+00 4.08 -3.371658652e-01 -2.095943229e+00 -2.343710675e+00 4.10 -3.050667565e-01 -2.065884334e+00 -2.313761790e+00 4.12 -2.860292627e-01 -2.036337671e+00 -2.284467041e+00 4.14 -2.682415746e-01 -2.007297740e+00 -2.255822285e+00 4.16 -2.515949427e-01 -1.978759841e+00 -2.227824615e+00 4.18 -2.359853959e-01 -1.950720112e+00 -2.200472442e+00 4.20 -2.213150082e-01 -1.923175457e+00 -2.173765442e+00 4.22 -2.074928476e-01 -1.896123400e+00 -2.147704389e+00 4.24 -1.944356152e-01 -1.869561875e+00 -2.122290918e+00 4.26 -1.820679944e-01 -1.842986369e+00 -2.097527229e+00 4.28 -1.703227399e-01 -1.805919459e+00 -2.073415777e+00 4.30 -1.591405403e-01 -1.727540711e+00 -2.049958964e+00 4.32 -1.484696931e-01 -1.592420521e+00 -2.027158858e+00 4.34 -1.382656338e-01 -1.533272636e+00 -2.005016934e+00 4.36 -1.284903575e-01 -1.509129879e+00 -1.983533863e+00 4.38 -1.191117723e-01 -1.485360060e+00 -1.962709325e+00 4.40 -1.101479497e-01 -1.461962851e+00 -1.942541859e+00 4.42 -1.026815517e-01 -1.438937976e+00 -1.923028728e+00 4.44 -1.098652474e-01 -1.416285187e+00 -1.904165815e+00 4.46 -8.664870583e-01 -1.394004249e+00 -1.885947519e+00 4.48 -7.208556002e-01 -1.372094937e+00 -1.868366670e+00 4.50 -7.103044632e-01 -1.350557025e+00 -1.851414458e+00 4.52 -6.999336452e-01 -1.329390277e+00 -1.835080361e+00 4.54 -6.897428490e-01 -1.308594448e+00 -1.819352096e+00 4.56 -6.797317862e-01 -1.288169266e+00 -1.804215581e+00 4.58 -6.699001745e-01 -1.268114430e+00 -1.789654910e+00 4.60 -6.602477343e-01 -1.248429594e+00 -1.775652351e+00 4.62 -6.507741845e-01 -1.229114354e+00 -1.762188365e+00 4.64 -6.414792372e-01 -1.210168238e+00 -1.749241647e+00 4.66 -6.323625915e-01 -1.191590678e+00 -1.736789191e+00 4.68 -6.234239263e-01 -1.173380998e+00 -1.724806391e+00 4.70 -6.146628917e-01 -1.155538384e+00 -1.713267164e+00 4.72 -6.060790991e-01 -1.138061860e+00 -1.702144104e+00 4.74 -5.976721098e-01 -1.120950250e+00 -1.691408667e+00 4.76 -5.894414218e-01 -1.104202147e+00 -1.681031393e+00 4.78 -5.813864545e-01 -1.087815872e+00 -1.670982142e+00 4.80 -5.735065321e-01 -1.071789420e+00 -1.661230376e+00 4.82 -5.658008639e-01 -1.056120417e+00 -1.651745449e+00 4.84 -5.582685233e-01 -1.040806052e+00 -1.642496924e+00 4.86 -5.509084230e-01 -1.025843019e+00 -1.633454899e+00 4.88 -5.437192890e-01 -1.011227442e+00 -1.624590345e+00 4.90 -5.366996311e-01 -9.969547953e-01 -1.615875425e+00 4.92 -5.285950527e-01 -9.809318500e-01 -1.605021046e+00 4.94 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