# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Erhard-L-C-Rohrer-J-Albe-K-Deringer-V-L--Si-O # implementation = 2022--Erhard-L-C--Si-O--LAMMPS--ipr1 # composition = 1483 # 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 2022-12-14 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 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 4.471140294e+01 nan nan 1.06 4.013416298e+01 nan nan 1.08 3.587255573e+01 nan nan 1.10 nan nan nan 1.12 nan nan 5.475173328e+01 1.14 2.483915857e+01 nan 4.983404548e+01 1.16 2.170613831e+01 nan 4.527668490e+01 1.18 1.881247905e+01 nan 4.104231594e+01 1.20 1.615553266e+01 nan 3.711571055e+01 1.22 1.372846234e+01 nan 3.348722175e+01 1.24 1.150372893e+01 nan 3.012944143e+01 1.26 9.476931300e+00 nan 2.702336823e+01 1.28 7.642499662e+00 nan 2.416395910e+01 1.30 5.982753994e+00 nan 2.154230358e+01 1.32 4.479097631e+00 nan 1.912274430e+01 1.34 3.125212357e+00 nan 1.687755365e+01 1.36 1.922021886e+00 nan 1.479892264e+01 1.38 8.665479072e-01 nan 1.289098823e+01 1.40 -6.128974487e-02 nan 1.115186098e+01 1.42 -8.791324468e-01 nan 9.552185166e+00 1.44 -1.595904695e+00 nan 8.076412147e+00 1.46 -2.220567692e+00 nan 6.712072352e+00 1.48 -2.756986071e+00 1.804124069e+00 5.447748295e+00 1.50 -3.204411028e+00 nan 4.277495670e+00 1.52 -3.577578750e+00 nan 3.199564448e+00 1.54 -3.894588893e+00 nan 2.212196133e+00 1.56 -4.172114045e+00 nan 1.309186344e+00 1.58 -4.422674018e+00 nan 4.841526882e-01 1.60 -4.652531784e+00 -2.866233642e+00 -2.685705537e-01 1.62 -4.861656018e+00 nan -9.546152426e-01 1.64 -5.049165664e+00 nan -1.576141515e+00 1.66 -5.217768697e+00 nan -2.130079520e+00 1.68 -5.366952904e+00 -4.370922193e+00 -2.616618990e+00 1.70 -5.497473398e+00 -4.596471296e+00 -3.044805655e+00 1.72 -5.608148525e+00 -4.782574534e+00 -3.419194363e+00 1.74 -5.695030652e+00 -4.938814167e+00 -3.745974081e+00 1.76 -5.754320064e+00 nan -4.032806920e+00 1.78 -5.784186963e+00 -5.180598108e+00 -4.285709713e+00 1.80 -5.788886131e+00 -5.277489743e+00 -4.509171505e+00 1.82 -5.767445883e+00 -5.366952632e+00 -4.703005527e+00 1.84 -5.722961957e+00 -5.453444875e+00 -4.867485864e+00 1.86 -5.662501307e+00 -5.537148988e+00 -5.000781304e+00 1.88 -5.589609084e+00 -5.614194422e+00 -5.099944632e+00 1.90 -5.508475820e+00 -5.677892639e+00 -5.165230156e+00 1.92 -5.422377252e+00 -5.720626141e+00 -5.208004483e+00 1.94 -5.333814461e+00 -5.736243643e+00 -5.232977698e+00 1.96 -5.244305232e+00 -5.729916047e+00 -5.242924933e+00 1.98 -5.154153817e+00 -5.704712999e+00 -5.239903610e+00 2.00 -5.063421630e+00 -5.662589287e+00 -5.225144071e+00 2.02 -4.971824034e+00 -5.610074423e+00 -5.196048544e+00 2.04 -4.878312371e+00 -5.547376569e+00 -5.149096498e+00 2.06 -4.782383908e+00 -5.475057595e+00 -5.085954008e+00 2.08 -4.683891392e+00 -5.394117440e+00 -5.009698320e+00 2.10 -4.583333668e+00 -5.304833816e+00 -4.923142582e+00 2.12 -4.481803145e+00 -5.203867007e+00 -4.829308384e+00 2.14 -4.380812938e+00 -5.093058002e+00 -4.731099661e+00 2.16 -4.281746495e+00 -4.974923164e+00 -4.630853169e+00 2.18 -4.183691343e+00 -4.851991797e+00 -4.529946889e+00 2.20 -4.082981201e+00 -4.727160600e+00 -4.428658631e+00 2.22 -3.973968557e+00 -4.602755332e+00 -4.326402734e+00 2.24 -3.854066599e+00 -4.480776470e+00 -4.222391125e+00 2.26 -3.723007454e+00 -4.362633336e+00 -4.118183885e+00 2.28 -3.581825412e+00 -4.248816051e+00 -4.015506165e+00 2.30 -3.432169965e+00 -4.139140419e+00 -3.915572981e+00 2.32 -3.277704563e+00 -4.032354679e+00 -3.818776359e+00 2.34 -3.124600249e+00 -3.926396211e+00 -3.721331547e+00 2.36 -2.981873857e+00 -3.818905726e+00 -3.623659192e+00 2.38 -2.860647735e+00 -3.707886419e+00 -3.526856163e+00 2.40 -2.772608173e+00 -3.593666375e+00 -3.431841965e+00 2.42 -2.727559760e+00 -3.478121383e+00 -3.339266853e+00 2.44 -2.730556064e+00 -3.364212865e+00 -3.249430826e+00 2.46 -2.779916882e+00 -3.255113862e+00 -3.162196369e+00 2.48 -2.866747615e+00 -3.152792937e+00 -3.076886995e+00 2.50 -2.976501914e+00 -3.058642828e+00 -2.992180301e+00 2.52 -3.096771667e+00 -2.974950527e+00 -2.907468906e+00 2.54 -3.216801310e+00 -2.903474225e+00 -2.823317618e+00 2.56 -3.323348201e+00 -2.843679684e+00 -2.739855797e+00 2.58 -3.406630518e+00 -2.794405037e+00 -2.657789264e+00 2.60 -3.461211321e+00 -2.754063789e+00 -2.578690451e+00 2.62 -3.485758212e+00 -2.720805631e+00 -2.504738098e+00 2.64 -3.481997203e+00 -2.693482641e+00 -2.439455809e+00 2.66 -3.453427111e+00 -2.673904032e+00 -2.386886579e+00 2.68 -3.405482967e+00 -2.664317695e+00 -2.350281515e+00 2.70 -3.354273456e+00 -2.666787865e+00 -2.331242475e+00 2.72 -3.304438536e+00 -2.682847723e+00 -2.329173145e+00 2.74 -3.256637958e+00 -2.713152230e+00 -2.341268528e+00 2.76 -3.211225722e+00 -2.757208582e+00 -2.363058589e+00 2.78 -3.168194668e+00 -2.813264297e+00 -2.389300183e+00 2.80 -3.125986262e+00 -2.878357260e+00 -2.414903249e+00 2.82 -3.084764241e+00 -2.948606500e+00 -2.435625483e+00 2.84 -3.045256840e+00 -3.019651637e+00 -2.448529294e+00 2.86 -3.008082845e+00 -3.087153897e+00 -2.452359422e+00 2.88 -2.973724999e+00 -3.147272377e+00 -2.446576616e+00 2.90 -2.942267608e+00 -3.197030595e+00 -2.433122056e+00 2.92 -2.913269341e+00 -3.234518749e+00 -2.418288237e+00 2.94 -2.887136502e+00 -3.258918441e+00 -2.403114633e+00 2.96 -2.864264539e+00 -3.270376760e+00 -2.388256652e+00 2.98 -2.844966555e+00 -3.269783985e+00 -2.374411022e+00 3.00 -2.829475028e+00 -3.258518176e+00 -2.362278239e+00 3.02 -2.817945654e+00 -3.238211045e+00 -2.352514538e+00 3.04 -2.810462698e+00 -3.210568957e+00 -2.345674452e+00 3.06 -2.807045355e+00 -3.177258669e+00 -2.342149313e+00 3.08 -2.807654592e+00 -3.140768438e+00 -2.342110959e+00 3.10 -2.812200163e+00 -3.103424217e+00 -2.345472185e+00 3.12 -2.820547449e+00 -3.065949995e+00 -2.351874773e+00 3.14 -2.832523972e+00 -3.029061769e+00 -2.360712010e+00 3.16 -2.847925422e+00 -2.993458713e+00 -2.371186081e+00 3.18 -2.866521165e+00 -2.959802754e+00 -2.382393214e+00 3.20 -2.888059274e+00 -2.928698269e+00 -2.393425845e+00 3.22 -2.912271136e+00 -2.900673033e+00 -2.403465729e+00 3.24 -2.938875735e+00 -2.876161620e+00 -2.411861683e+00 3.26 -2.967583686e+00 -2.855492426e+00 -2.418187895e+00 3.28 -2.997892399e+00 -2.838879458e+00 -2.422261102e+00 3.30 -3.028850031e+00 -2.826419545e+00 -2.424124373e+00 3.32 -3.060020832e+00 -2.818095426e+00 -2.424005241e+00 3.34 -3.091018878e+00 -2.813784506e+00 -2.422259030e+00 3.36 -3.121473347e+00 -2.813272753e+00 -2.419309078e+00 3.38 -3.151026734e+00 -2.816272682e+00 -2.415593931e+00 3.40 -3.179329104e+00 -2.822444118e+00 -2.411528539e+00 3.42 -3.206028635e+00 -2.831416198e+00 -2.407482809e+00 3.44 -3.230759521e+00 -2.842809114e+00 -2.403777271e+00 3.46 -3.253129181e+00 -2.856254144e+00 -2.400692775e+00 3.48 -3.272707446e+00 -2.871221596e+00 -2.398489208e+00 3.50 -3.289021018e+00 -2.887068145e+00 -2.397427209e+00 3.52 -3.301556529e+00 -2.903616809e+00 -2.397786905e+00 3.54 -3.309775183e+00 -2.920737595e+00 -2.399851586e+00 3.56 -3.313140757e+00 -2.938334194e+00 -2.403155113e+00 3.58 -3.311179102e+00 -2.956341357e+00 -2.407428240e+00 3.60 -3.305208916e+00 -2.974719983e+00 -2.412713347e+00 3.62 -3.296157281e+00 -2.993450426e+00 -2.419076903e+00 3.64 -3.283892776e+00 -3.012524583e+00 -2.426607926e+00 3.66 -3.268315773e+00 -3.031937375e+00 -2.435415335e+00 3.68 -3.249385450e+00 -3.051678202e+00 -2.445624205e+00 3.70 -3.227125263e+00 -3.071723032e+00 -2.457371011e+00 3.72 -3.201654448e+00 -3.092027723e+00 -2.470797936e+00 3.74 -3.173208872e+00 -3.112523181e+00 -2.486046376e+00 3.76 -3.142137439e+00 -3.133112866e+00 -2.503249864e+00 3.78 -3.108889759e+00 -3.153672931e+00 -2.522526643e+00 3.80 -3.073994135e+00 -3.174055028e+00 -2.543972239e+00 3.82 -3.038029737e+00 -3.194091375e+00 -2.567652378e+00 3.84 -3.001599052e+00 -3.213601321e+00 -2.593596662e+00 3.86 -2.965308135e+00 -3.232398392e+00 -2.621793393e+00 3.88 -2.929761793e+00 -3.250296726e+00 -2.652185864e+00 3.90 -2.895577644e+00 -3.267114993e+00 -2.684670396e+00 3.92 -2.863416554e+00 -3.282631712e+00 -2.719096221e+00 3.94 -2.834017902e+00 -3.296693815e+00 -2.755267193e+00 3.96 -2.808218574e+00 -3.309196516e+00 -2.792945174e+00 3.98 -2.786928139e+00 -3.320042555e+00 -2.831854740e+00 4.00 -2.771033236e+00 -3.329145619e+00 -2.871688839e+00 4.02 -2.760909778e+00 -3.337116651e+00 -2.912778782e+00 4.04 -2.756389709e+00 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