# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Chen-Y-Fang-J-Liu-L-et-al--W-Ta # implementation = 2019--Chen-Y--W-Ta--LAMMPS--ipr1 # composition = Ta2W # 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 2022-05-24 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 4.728829533e+03 0.90 4.288317296e+03 0.92 3.895677211e+03 0.94 3.545013512e+03 0.96 3.231445186e+03 0.98 2.950571669e+03 1.00 2.697952346e+03 1.02 2.428310645e+03 1.04 2.189093006e+03 1.06 1.977796854e+03 1.08 1.790348771e+03 1.10 1.623589679e+03 1.12 1.475045588e+03 1.14 1.342577987e+03 1.16 1.224316828e+03 1.18 1.118600040e+03 1.20 1.023934497e+03 1.22 9.389729390e+02 1.24 8.629218269e+02 1.26 7.943069784e+02 1.28 7.320793550e+02 1.30 6.753962244e+02 1.32 6.235033696e+02 1.34 5.759322098e+02 1.36 5.323786637e+02 1.38 4.925230782e+02 1.40 4.559509150e+02 1.42 4.222624960e+02 1.44 3.911266951e+02 1.46 3.622771258e+02 1.48 3.354799936e+02 1.50 3.105479799e+02 1.52 2.873287316e+02 1.54 2.656882683e+02 1.56 2.454998863e+02 1.58 2.266428306e+02 1.60 2.090129854e+02 1.62 1.925290419e+02 1.64 1.771327588e+02 1.66 1.627778689e+02 1.68 1.494119292e+02 1.70 1.369590077e+02 1.72 1.253377863e+02 1.74 1.145259269e+02 1.76 1.044638512e+02 1.78 9.502135938e+01 1.80 8.616319729e+01 1.82 7.788397112e+01 1.84 7.015529838e+01 1.86 6.294528636e+01 1.88 5.622644301e+01 1.90 4.997347443e+01 1.92 4.416405305e+01 1.94 3.878307223e+01 1.96 3.383295923e+01 1.98 2.929515049e+01 2.00 2.514760068e+01 2.02 2.152445921e+01 2.04 1.821570153e+01 2.06 1.520367137e+01 2.08 1.247154088e+01 2.10 1.000305067e+01 2.12 7.784310438e+00 2.14 5.802167030e+00 2.16 4.043345505e+00 2.18 2.493820674e+00 2.20 1.136520121e+00 2.22 -4.788295930e-02 2.24 -1.079380129e+00 2.26 -1.977573853e+00 2.28 -2.757822537e+00 2.30 -3.430067569e+00 2.32 -4.003427766e+00 2.34 -4.486441488e+00 2.36 -4.888781483e+00 2.38 -5.225076074e+00 2.40 -5.510070910e+00 2.42 -5.757033218e+00 2.44 -5.977100826e+00 2.46 -6.177869342e+00 2.48 -6.364218596e+00 2.50 -6.539374209e+00 2.52 -6.704455473e+00 2.54 -6.856617766e+00 2.56 -6.992119903e+00 2.58 -7.107205151e+00 2.60 -7.198243741e+00 2.62 -7.262967101e+00 2.64 -7.304072441e+00 2.66 -7.325473178e+00 2.68 -7.331038694e+00 2.70 -7.324600716e+00 2.72 -7.309395988e+00 2.74 -7.286751427e+00 2.76 -7.257486775e+00 2.78 -7.222389584e+00 2.80 -7.182404849e+00 2.82 -7.138511596e+00 2.84 -7.091128680e+00 2.86 -7.040495911e+00 2.88 -6.986793813e+00 2.90 -6.930185704e+00 2.92 -6.870914262e+00 2.94 -6.809199252e+00 2.96 -6.745199480e+00 2.98 -6.678927116e+00 3.00 -6.610300330e+00 3.02 -6.539160060e+00 3.04 -6.465190744e+00 3.06 -6.388098541e+00 3.08 -6.307659471e+00 3.10 -6.223615841e+00 3.12 -6.135722009e+00 3.14 -6.043888073e+00 3.16 -5.948009134e+00 3.18 -5.847968110e+00 3.20 -5.743645798e+00 3.22 -5.635001006e+00 3.24 -5.522394181e+00 3.26 -5.406290761e+00 3.28 -5.287160438e+00 3.30 -5.165477972e+00 3.32 -5.041752745e+00 3.34 -4.916548841e+00 3.36 -4.790441539e+00 3.38 -4.664010632e+00 3.40 -4.537825096e+00 3.42 -4.412368077e+00 3.44 -4.287935022e+00 3.46 -4.164789439e+00 3.48 -4.043198827e+00 3.50 -3.923364409e+00 3.52 -3.805457757e+00 3.54 -3.689651570e+00 3.56 -3.576119943e+00 3.58 -3.465038499e+00 3.60 -3.356584530e+00 3.62 -3.250913032e+00 3.64 -3.148084583e+00 3.66 -3.048135266e+00 3.68 -2.951096620e+00 3.70 -2.857001641e+00 3.72 -2.765872824e+00 3.74 -2.677679850e+00 3.76 -2.592363537e+00 3.78 -2.509857416e+00 3.80 -2.430095246e+00 3.82 -2.353003714e+00 3.84 -2.278483764e+00 3.86 -2.206433318e+00 3.88 -2.136750704e+00 3.90 -2.069334600e+00 3.92 -2.004083898e+00 3.94 -1.940897914e+00 3.96 -1.879676356e+00 3.98 -1.820319376e+00 4.00 -1.762728340e+00 4.02 -1.706790642e+00 4.04 -1.652315468e+00 4.06 -1.599078768e+00 4.08 -1.546841809e+00 4.10 -1.495423567e+00 4.12 -1.444718160e+00 4.14 -1.394632137e+00 4.16 -1.345074428e+00 4.18 -1.295954181e+00 4.20 -1.247183073e+00 4.22 -1.198689542e+00 4.24 -1.150467603e+00 4.26 -1.102539382e+00 4.28 -1.054921643e+00 4.30 -1.007655086e+00 4.32 -9.607548986e-01 4.34 -9.142834074e-01 4.36 -8.682151615e-01 4.38 -8.226999711e-01 4.40 -7.770727682e-01 4.42 -7.318919238e-01 4.44 -6.888464446e-01 4.46 -6.493713527e-01 4.48 -6.117232704e-01 4.50 -5.716005708e-01 4.52 -5.283762764e-01 4.54 -4.827093154e-01 4.56 -4.327917100e-01 4.58 -3.788506292e-01 4.60 -3.227328545e-01 4.62 -2.663698622e-01 4.64 -2.131608080e-01 4.66 -1.656819256e-01 4.68 -1.250120361e-01 4.70 -9.130103720e-02 4.72 -6.416460385e-02 4.74 -4.294625878e-02 4.76 -2.688108364e-02 4.78 -1.518909437e-02 4.80 -7.120685802e-03 4.82 -1.971207355e-03 4.84 9.226182121e-04 4.86 2.190896038e-03 4.88 2.415582495e-03 4.90 2.141849426e-03 4.92 1.820080309e-03 4.94 1.537214487e-03 4.96 1.289417471e-03 4.98 1.072854778e-03 5.00 8.836919205e-04 5.02 7.184718945e-04 5.04 5.752466300e-04 5.06 4.524450473e-04 5.08 3.484960660e-04 5.10 2.618286059e-04 5.12 1.908715866e-04 5.14 1.340539278e-04 5.16 8.980454933e-05 5.18 5.655237074e-05 5.20 3.272631175e-05 5.22 1.675529206e-05 5.24 7.068231349e-06 5.26 2.094049309e-06 5.28 2.616656296e-07 5.30 -2.947501053e-13 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00