# 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 = Mo2Ta # 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 C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 nan 0.92 nan 0.94 nan 0.96 5.181429363e+02 0.98 4.721372781e+02 1.00 4.305720841e+02 1.02 3.930300517e+02 1.04 3.594301616e+02 1.06 3.292083632e+02 1.08 3.015311781e+02 1.10 2.762511411e+02 1.12 2.533812229e+02 1.14 2.326799688e+02 1.16 2.136341126e+02 1.18 1.963346527e+02 1.20 1.804028888e+02 1.22 1.656258220e+02 1.24 1.521381285e+02 1.26 1.399922972e+02 1.28 1.289124675e+02 1.30 1.187048569e+02 1.32 1.094712704e+02 1.34 1.010472837e+02 1.36 9.314100924e+01 1.38 8.577236662e+01 1.40 7.894909926e+01 1.42 7.263873252e+01 1.44 6.691982403e+01 1.46 6.159519545e+01 1.48 5.661849818e+01 1.50 5.209764780e+01 1.52 4.796629076e+01 1.54 4.415633912e+01 1.56 4.070187565e+01 1.58 3.745872502e+01 1.60 3.444908421e+01 1.62 3.158233460e+01 1.64 2.892158213e+01 1.66 2.644997399e+01 1.68 2.410208927e+01 1.70 2.190759832e+01 1.72 1.992555627e+01 1.74 1.813175752e+01 1.76 1.645825860e+01 1.78 1.489800192e+01 1.80 1.349034150e+01 1.82 1.223860958e+01 1.84 1.113019305e+01 1.86 1.013790635e+01 1.88 9.243531603e+00 1.90 8.444433526e+00 1.92 7.732667159e+00 1.94 7.091653950e+00 1.96 6.496304359e+00 1.98 5.915658761e+00 2.00 5.341641237e+00 2.02 4.789670192e+00 2.04 4.235879988e+00 2.06 3.679161827e+00 2.08 3.112846463e+00 2.10 2.541329636e+00 2.12 1.933464993e+00 2.14 8.110584635e-01 2.16 -2.020044243e-01 2.18 -1.095528574e+00 2.20 -1.757458301e+00 2.22 -2.275869817e+00 2.24 -2.706882337e+00 2.26 -3.091400327e+00 2.28 -3.437246704e+00 2.30 -3.740724736e+00 2.32 -4.002169917e+00 2.34 -4.235616759e+00 2.36 -4.458780504e+00 2.38 -4.681968183e+00 2.40 -4.906508196e+00 2.42 -5.138403475e+00 2.44 -5.365771776e+00 2.46 -5.577758528e+00 2.48 -5.765177264e+00 2.50 -5.935608697e+00 2.52 -6.099064784e+00 2.54 -6.236544409e+00 2.56 -6.350233667e+00 2.58 -6.440378042e+00 2.60 -6.506091468e+00 2.62 -6.549487212e+00 2.64 -6.571987985e+00 2.66 -6.582419181e+00 2.68 -6.580680871e+00 2.70 -6.565985011e+00 2.72 -6.534659919e+00 2.74 -6.489427613e+00 2.76 -6.430555932e+00 2.78 -6.356550235e+00 2.80 -6.266995312e+00 2.82 -6.164862808e+00 2.84 -6.056680096e+00 2.86 -5.948351260e+00 2.88 -5.841040002e+00 2.90 -5.733711459e+00 2.92 -5.622500515e+00 2.94 -5.507974318e+00 2.96 -5.394672089e+00 2.98 -5.289372120e+00 3.00 -5.187960883e+00 3.02 -5.076971115e+00 3.04 -4.942335166e+00 3.06 -4.784997860e+00 3.08 -4.623092663e+00 3.10 -4.480684846e+00 3.12 -4.353421996e+00 3.14 -4.222849217e+00 3.16 -4.084185080e+00 3.18 -3.928837175e+00 3.20 -3.774986956e+00 3.22 -3.653049067e+00 3.24 -3.579289608e+00 3.26 -3.523540471e+00 3.28 -3.455512636e+00 3.30 -3.372110331e+00 3.32 -3.276203442e+00 3.34 -3.173348566e+00 3.36 -3.069589291e+00 3.38 -2.970810773e+00 3.40 -2.883046281e+00 3.42 -2.810538901e+00 3.44 -2.754138048e+00 3.46 -2.714341971e+00 3.48 -2.691179246e+00 3.50 -2.679383793e+00 3.52 -2.670493439e+00 3.54 -2.657232203e+00 3.56 -2.633425921e+00 3.58 -2.598349714e+00 3.60 -2.555714904e+00 3.62 -2.509297359e+00 3.64 -2.462643199e+00 3.66 -2.414655029e+00 3.68 -2.358900444e+00 3.70 -2.288645878e+00 3.72 -2.197344584e+00 3.74 -2.089369003e+00 3.76 -1.985589374e+00 3.78 -1.907578395e+00 3.80 -1.873565104e+00 3.82 -1.854951763e+00 3.84 -1.834221312e+00 3.86 -1.809794444e+00 3.88 -1.780116712e+00 3.90 -1.744095060e+00 3.92 -1.701376892e+00 3.94 -1.652436153e+00 3.96 -1.598424648e+00 3.98 -1.540618374e+00 4.00 -1.480439956e+00 4.02 -1.419460901e+00 4.04 -1.359029696e+00 4.06 -1.300312113e+00 4.08 -1.244473492e+00 4.10 -1.192199034e+00 4.12 -1.143690091e+00 4.14 -1.099015682e+00 4.16 -1.058495192e+00 4.18 -1.022747672e+00 4.20 -9.925686076e-01 4.22 -9.684069665e-01 4.24 -9.502214582e-01 4.26 -9.374420504e-01 4.28 -9.293102900e-01 4.30 -9.249489563e-01 4.32 -9.234107957e-01 4.34 -9.237758929e-01 4.36 -9.255336646e-01 4.38 -9.283078981e-01 4.40 -9.317183300e-01 4.42 -9.353818670e-01 4.44 -9.389145454e-01 4.46 -9.418403084e-01 4.48 -9.437667065e-01 4.50 -9.447847000e-01 4.52 -9.450290015e-01 4.54 -9.446336436e-01 4.56 -9.437304660e-01 4.58 -9.422337999e-01 4.60 -9.397113122e-01 4.62 -9.357760156e-01 4.64 -9.301063405e-01 4.66 -9.223837787e-01 4.68 -9.123070168e-01 4.70 -9.000305501e-01 4.72 -8.861582999e-01 4.74 -8.713044480e-01 4.76 -8.560058096e-01 4.78 -8.407448430e-01 4.80 -8.260243752e-01 4.82 -8.125356316e-01 4.84 -8.010878041e-01 4.86 -7.924922137e-01 4.88 -7.873007100e-01 4.90 -7.856098470e-01 4.92 -7.872246397e-01 4.94 -7.904728519e-01 4.96 -7.931586616e-01 4.98 -7.930858185e-01 5.00 -7.881005703e-01 5.02 -7.768686676e-01 5.04 -7.592405722e-01 5.06 -7.367899879e-01 5.08 -7.114519044e-01 5.10 -6.851735811e-01 5.12 -6.599035142e-01 5.14 -6.374324634e-01 5.16 -6.178656027e-01 5.18 -5.995411892e-01 5.20 -5.806478315e-01 5.22 -5.593799541e-01 5.24 -5.339359506e-01 5.26 -5.025875305e-01 5.28 -4.658959811e-01 5.30 -4.272478829e-01 5.32 -3.902116256e-01 5.34 -3.583750533e-01 5.36 -3.353588804e-01 5.38 -3.217692190e-01 5.40 -3.086638175e-01 5.42 -2.952703020e-01 5.44 -2.818296496e-01 5.46 -2.685965530e-01 5.48 -2.558207423e-01 5.50 -2.437504535e-01 5.52 -2.326343917e-01 5.54 -2.227143723e-01 5.56 -2.141619564e-01 5.58 -2.071091457e-01 5.60 -2.016869691e-01 5.62 -1.980258646e-01 5.64 -1.962560931e-01 5.66 -1.965088449e-01 5.68 -1.988065333e-01 5.70 -2.026534517e-01 5.72 -2.073929548e-01 5.74 -2.123665987e-01 5.76 -2.169134238e-01 5.78 -2.203698148e-01 5.80 -2.220720709e-01 5.82 -2.216420761e-01 5.84 -2.193412256e-01 5.86 -2.155285699e-01 5.88 -2.105634810e-01 5.90 -2.048046518e-01 5.92 -1.986096085e-01 5.94 -1.923138258e-01 5.96 -1.857810493e-01 5.98 -1.783729750e-01 6.00 -1.694237235e-01