# 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 = NbTa2 # 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 6.989672167e+02 0.98 6.213682306e+02 1.00 5.559151284e+02 1.02 5.021845139e+02 1.04 4.584415881e+02 1.06 4.212316028e+02 1.08 3.871882385e+02 1.10 3.559447742e+02 1.12 3.273252839e+02 1.14 3.010260982e+02 1.16 2.762455912e+02 1.18 2.530920547e+02 1.20 2.315372413e+02 1.22 2.115687552e+02 1.24 1.932456567e+02 1.26 1.765193598e+02 1.28 1.612046887e+02 1.30 1.470988058e+02 1.32 1.341599029e+02 1.34 1.224039573e+02 1.36 1.116568096e+02 1.38 1.016795855e+02 1.40 9.249136540e+01 1.42 8.401757267e+01 1.44 7.630259988e+01 1.46 6.935885403e+01 1.48 6.320796105e+01 1.50 5.770755166e+01 1.52 5.267864355e+01 1.54 4.801280767e+01 1.56 4.369554682e+01 1.58 3.965424272e+01 1.60 3.586844917e+01 1.62 3.240723405e+01 1.64 2.934966915e+01 1.66 2.663229557e+01 1.68 2.418234986e+01 1.70 2.198669576e+01 1.72 1.998834597e+01 1.74 1.813059172e+01 1.76 1.639760174e+01 1.78 1.476130957e+01 1.80 1.320549807e+01 1.82 1.176908868e+01 1.84 1.045928679e+01 1.86 9.271137710e+00 1.88 8.233270343e+00 1.90 7.301550888e+00 1.92 6.460439460e+00 1.94 5.695557767e+00 1.96 4.994142450e+00 1.98 4.341435123e+00 2.00 3.697626481e+00 2.02 3.102320687e+00 2.04 2.500543458e+00 2.06 1.903710663e+00 2.08 1.341025967e+00 2.10 8.098208495e-01 2.12 1.833780226e-01 2.14 -4.293956819e-01 2.16 -9.824751229e-01 2.18 -1.473519275e+00 2.20 -1.903995613e+00 2.22 -2.414152016e+00 2.24 -2.821320525e+00 2.26 -3.192496060e+00 2.28 -3.528802424e+00 2.30 -3.832109590e+00 2.32 -4.096703887e+00 2.34 -4.327733434e+00 2.36 -4.539775314e+00 2.38 -4.742621944e+00 2.40 -4.941744893e+00 2.42 -5.146092074e+00 2.44 -5.351147481e+00 2.46 -5.539860139e+00 2.48 -5.707496270e+00 2.50 -5.868184505e+00 2.52 -6.031561488e+00 2.54 -6.215475540e+00 2.56 -6.375318480e+00 2.58 -6.512380290e+00 2.60 -6.622040516e+00 2.62 -6.687731254e+00 2.64 -6.718785656e+00 2.66 -6.733859087e+00 2.68 -6.744899618e+00 2.70 -6.764305580e+00 2.72 -6.792729270e+00 2.74 -6.816458231e+00 2.76 -6.824408737e+00 2.78 -6.821499455e+00 2.80 -6.813802559e+00 2.82 -6.801945774e+00 2.84 -6.787489620e+00 2.86 -6.766384075e+00 2.88 -6.734259855e+00 2.90 -6.687147426e+00 2.92 -6.628569949e+00 2.94 -6.566213758e+00 2.96 -6.506030879e+00 2.98 -6.452364010e+00 3.00 -6.405598946e+00 3.02 -6.363386777e+00 3.04 -6.322897036e+00 3.06 -6.279453331e+00 3.08 -6.229571147e+00 3.10 -6.173650591e+00 3.12 -6.109824764e+00 3.14 -6.040805685e+00 3.16 -5.972660262e+00 3.18 -5.906463319e+00 3.20 -5.842026561e+00 3.22 -5.779156056e+00 3.24 -5.718614117e+00 3.26 -5.658345235e+00 3.28 -5.597184554e+00 3.30 -5.536293891e+00 3.32 -5.476410918e+00 3.34 -5.417107952e+00 3.36 -5.357527977e+00 3.38 -5.296712215e+00 3.40 -5.233574154e+00 3.42 -5.166755160e+00 3.44 -5.094728261e+00 3.46 -5.015624547e+00 3.48 -4.927542478e+00 3.50 -4.831008807e+00 3.52 -4.728642415e+00 3.54 -4.624619814e+00 3.56 -4.525977186e+00 3.58 -4.437109076e+00 3.60 -4.358266114e+00 3.62 -4.283743042e+00 3.64 -4.204399958e+00 3.66 -4.114632276e+00 3.68 -4.012530560e+00 3.70 -3.900307782e+00 3.72 -3.782602052e+00 3.74 -3.666235460e+00 3.76 -3.561374972e+00 3.78 -3.475500355e+00 3.80 -3.410888288e+00 3.82 -3.351258422e+00 3.84 -3.288013544e+00 3.86 -3.219105588e+00 3.88 -3.142363057e+00 3.90 -3.055554499e+00 3.92 -2.955763245e+00 3.94 -2.843894391e+00 3.96 -2.726325225e+00 3.98 -2.610735171e+00 4.00 -2.503857129e+00 4.02 -2.407824073e+00 4.04 -2.321967787e+00 4.06 -2.246915562e+00 4.08 -2.182679178e+00 4.10 -2.127746934e+00 4.12 -2.080670622e+00 4.14 -2.039412280e+00 4.16 -2.001914368e+00 4.18 -1.966618317e+00 4.20 -1.933239000e+00 4.22 -1.902168374e+00 4.24 -1.873285809e+00 4.26 -1.845894334e+00 4.28 -1.818738702e+00 4.30 -1.790470326e+00 4.32 -1.759975695e+00 4.34 -1.726562383e+00 4.36 -1.691181554e+00 4.38 -1.655328345e+00 4.40 -1.620549808e+00 4.42 -1.588419723e+00 4.44 -1.560513885e+00 4.46 -1.537633459e+00 4.48 -1.518612009e+00 4.50 -1.502096611e+00 4.52 -1.486729970e+00 4.54 -1.471141682e+00 4.56 -1.453966223e+00 4.58 -1.434554112e+00 4.60 -1.413410089e+00 4.62 -1.390891081e+00 4.64 -1.367178320e+00 4.66 -1.342454212e+00 4.68 -1.316893252e+00 4.70 -1.290436280e+00 4.72 -1.262779099e+00 4.74 -1.233792661e+00 4.76 -1.204335031e+00 4.78 -1.175555119e+00 4.80 -1.148554988e+00 4.82 -1.124019011e+00 4.84 -1.102387185e+00 4.86 -1.084095234e+00 4.88 -1.068946628e+00 4.90 -1.055414107e+00 4.92 -1.041882607e+00 4.94 -1.027217920e+00 4.96 -1.010447183e+00 4.98 -9.905908310e-01 5.00 -9.667473838e-01 5.02 -9.394728666e-01 5.04 -9.105985035e-01 5.06 -8.815422913e-01 5.08 -8.536166563e-01 5.10 -8.280550315e-01 5.12 -8.059371294e-01 5.14 -7.879180646e-01 5.16 -7.730272192e-01 5.18 -7.599453805e-01 5.20 -7.474732591e-01 5.22 -7.344268815e-01 5.24 -7.195749647e-01 5.26 -7.016992870e-01 5.28 -6.804388214e-01 5.30 -6.569851492e-01 5.32 -6.326407429e-01 5.34 -6.086976277e-01 5.36 -5.865589289e-01 5.38 -5.664861400e-01 5.40 -5.448014227e-01 5.42 -5.216453803e-01 5.44 -4.973945285e-01 5.46 -4.726263198e-01 5.48 -4.481078178e-01 5.50 -4.247363151e-01 5.52 -4.034615195e-01 5.54 -3.851540298e-01 5.56 -3.700542272e-01 5.58 -3.578250747e-01 5.60 -3.478901176e-01 5.62 -3.395496398e-01 5.64 -3.320550643e-01 5.66 -3.246561718e-01 5.68 -3.168547899e-01 5.70 -3.092056388e-01 5.72 -3.025505311e-01 5.74 -2.977232178e-01 5.76 -2.955455384e-01 5.78 -2.968112084e-01 5.80 -3.022491312e-01 5.82 -3.117421861e-01 5.84 -3.236764343e-01 5.86 -3.363791777e-01 5.88 -3.483053470e-01 5.90 -3.580225063e-01 5.92 -3.641641966e-01 5.94 -3.653967130e-01 5.96 -3.612065515e-01 5.98 -3.517452601e-01 6.00 -3.370107534e-01