# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Tirumala-A-S-Shattock-O-Mason-D-R-et-al--W-H-He # implementation = 2026--Tirumala-A-S--W-H-He--LAMMPS--ipr1 # composition = H2He # 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 2026-06-16 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 9.650685151e+02 0.82 8.407127024e+02 0.84 7.277453364e+02 0.86 6.248503709e+02 0.88 5.317567309e+02 0.90 4.508308902e+02 0.92 3.811294096e+02 0.94 3.214081971e+02 0.96 2.704749632e+02 0.98 2.272471538e+02 1.00 1.906960811e+02 1.02 1.598513146e+02 1.04 1.338158033e+02 1.06 1.117705824e+02 1.08 9.299162813e+01 1.10 7.695934455e+01 1.12 6.331629688e+01 1.14 5.175423140e+01 1.16 4.199616646e+01 1.18 3.379310924e+01 1.20 2.692495726e+01 1.22 2.121818519e+01 1.24 1.652719116e+01 1.26 1.271422901e+01 1.28 9.652206735e+00 1.30 7.226993721e+00 1.32 5.336719936e+00 1.34 3.891720248e+00 1.36 2.814846696e+00 1.38 2.039354177e+00 1.40 1.507632308e+00 1.42 1.169248276e+00 1.44 9.623051917e-01 1.46 8.295522973e-01 1.48 7.352061937e-01 1.50 6.587343759e-01 1.52 5.894045158e-01 1.54 5.215040635e-01 1.56 4.518135186e-01 1.58 3.794851338e-01 1.60 3.051913769e-01 1.62 2.304380348e-01 1.64 1.570016226e-01 1.66 8.650731583e-02 1.68 2.036903910e-02 1.70 -4.029192000e-02 1.72 -9.469056941e-02 1.74 -1.423769169e-01 1.76 -1.832077915e-01 1.78 -2.172901151e-01 1.80 -2.449218496e-01 1.82 -2.665273656e-01 1.84 -2.825961042e-01 1.86 -2.936244035e-01 1.88 -3.000609003e-01 1.90 -3.022620818e-01 1.92 -3.005373583e-01 1.94 -2.951917513e-01 1.96 -2.865831216e-01 1.98 -2.750926949e-01 2.00 -2.611013466e-01 2.02 -2.450148181e-01 2.04 -2.272256076e-01 2.06 -2.081010042e-01 2.08 -1.879830128e-01 2.10 -1.671866358e-01 2.12 -1.460002827e-01 2.14 -1.246863901e-01 2.16 -1.034807731e-01 2.18 -8.259351642e-02 2.20 -6.220869014e-02 2.22 -4.248595032e-02 2.24 -2.356068064e-02 2.26 -5.546239945e-03 2.28 1.146621683e-02 2.30 2.740670054e-02 2.32 4.222682541e-02 2.34 5.589718265e-02 2.36 6.840959212e-02 2.38 7.977812147e-02 2.40 9.004058985e-02 2.42 9.926873658e-02 2.44 1.075786865e-01 2.46 1.153645976e-01 2.48 1.208930245e-01 2.50 1.313837691e-01 2.52 1.532053092e-01 2.54 1.692442500e-01 2.56 1.763255184e-01 2.58 1.754045360e-01 2.60 1.685766265e-01 2.62 1.580230350e-01 2.64 1.455056341e-01 2.66 1.325051269e-01 2.68 1.197429830e-01 2.70 1.073016464e-01 2.72 9.524291695e-02 2.74 8.363160851e-02 2.76 7.252972822e-02 2.78 6.200192679e-02 2.80 5.210477825e-02 2.82 4.289228516e-02 2.84 3.441365505e-02 2.86 2.670395473e-02 2.88 1.979219077e-02 2.90 1.368848112e-02 2.92 8.380027873e-03 2.94 3.808941601e-03 2.96 -8.497951479e-05 2.98 -3.362670496e-03 3.00 -6.082589372e-03 3.02 -8.301223775e-03 3.04 -1.007319432e-02 3.06 -1.144948683e-02 3.08 -1.247765461e-02 3.10 -1.320229537e-02 3.12 -1.366479682e-02 3.14 -1.390221149e-02 3.16 -1.394729388e-02 3.18 -1.383084197e-02 3.20 -1.357937515e-02 3.22 -1.321746397e-02 3.24 -1.276606941e-02 3.26 -1.224349940e-02 3.28 -1.166665082e-02 3.30 -1.105005947e-02 3.32 -1.040489282e-02 3.34 -9.742439146e-03 3.36 -9.071771194e-03 3.38 -8.399737164e-03 3.40 -7.732907286e-03 3.42 -7.077956007e-03 3.44 -6.437452461e-03 3.46 -5.815306848e-03 3.48 -5.216016896e-03 3.50 -4.640735355e-03 3.52 -4.090159228e-03 3.54 -3.566870261e-03 3.56 -3.071901107e-03 3.58 -2.605466424e-03 3.60 -2.166766932e-03 3.62 -1.757612553e-03 3.64 -1.374880186e-03 3.66 -1.021778942e-03 3.68 -6.962388455e-04 3.70 -3.964505338e-04 3.72 -1.224347721e-04 3.74 1.263963953e-04 3.76 3.508827609e-04 3.78 5.529932656e-04 3.80 7.334904487e-04 3.82 8.915093405e-04 3.84 1.030923995e-03 3.86 1.149804836e-03 3.88 1.252348343e-03 3.90 1.337068967e-03 3.92 1.406572483e-03 3.94 1.461061321e-03 3.96 1.502095280e-03 3.98 1.530136275e-03 4.00 1.546196651e-03 4.02 1.551497419e-03 4.04 1.546320523e-03 4.06 1.533010304e-03 4.08 1.510634233e-03 4.10 1.481864887e-03 4.12 1.446280859e-03 4.14 1.405062264e-03 4.16 1.357619401e-03 4.18 1.306822550e-03 4.20 1.251356121e-03 4.22 1.193950084e-03 4.24 1.132962286e-03 4.26 1.070725418e-03 4.28 1.007132021e-03 4.30 9.432810614e-04 4.32 8.778679237e-04 4.34 8.142986212e-04 4.36 7.497076726e-04 4.38 6.870386228e-04 4.40 6.246030777e-04 4.42 5.657142887e-04 4.44 5.075470456e-04 4.46 4.516603611e-04 4.48 3.990056020e-04 4.50 3.498815380e-04 4.52 3.027051275e-04 4.54 2.593361800e-04 4.56 2.190059273e-04 4.58 1.826421695e-04 4.60 1.499205725e-04 4.62 1.201762442e-04 4.64 9.402630629e-05 4.66 7.189665750e-05 4.68 5.327407833e-05 4.70 3.696044999e-05 4.72 2.511587975e-05 4.74 1.510294524e-05 4.76 9.375242045e-06 4.78 3.959072730e-06 4.80 2.047377501e-06 4.82 1.135653449e-08 4.84 -5.613372630e-08 4.86 3.131753212e-14 4.88 3.131753212e-14 4.90 3.131753212e-14 4.92 3.131753212e-14 4.94 3.131753212e-14 4.96 3.131753212e-14 4.98 3.131753212e-14 5.00 3.131753212e-14 5.02 3.131753212e-14 5.04 3.131753212e-14 5.06 3.131753212e-14 5.08 3.131753212e-14 5.10 3.131753212e-14 5.12 3.131753212e-14 5.14 3.131753212e-14 5.16 3.131753212e-14 5.18 3.131753212e-14 5.20 3.131753212e-14 5.22 3.131753212e-14 5.24 3.131753212e-14 5.26 3.131753212e-14 5.28 3.131753212e-14 5.30 3.131753212e-14 5.32 3.131753212e-14 5.34 3.131753212e-14 5.36 3.131753212e-14 5.38 3.131753212e-14 5.40 3.131753212e-14 5.42 3.131753212e-14 5.44 3.131753212e-14 5.46 3.131753212e-14 5.48 3.131753212e-14 5.50 3.131753212e-14 5.52 3.131753212e-14 5.54 3.131753212e-14 5.56 3.131753212e-14 5.58 3.131753212e-14 5.60 3.131753212e-14 5.62 3.131753212e-14 5.64 3.131753212e-14 5.66 3.131753212e-14 5.68 3.131753212e-14 5.70 3.131753212e-14 5.72 3.131753212e-14 5.74 3.131753212e-14 5.76 3.131753212e-14 5.78 3.131753212e-14 5.80 3.131753212e-14 5.82 3.131753212e-14 5.84 3.131753212e-14 5.86 3.131753212e-14 5.88 3.131753212e-14 5.90 3.131753212e-14 5.92 3.131753212e-14 5.94 3.131753212e-14 5.96 3.131753212e-14 5.98 3.131753212e-14 6.00 3.131753212e-14