# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Gao-H-Otero-de-la-Roza-A-Aouadi-S-M-et-al--AgTaO3 # implementation = 2013--Gao-H--AgTaO3--LAMMPS--ipr2 # composition = AgTa2 # 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 nan 0.90 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 nan 1.04 nan 1.06 7.428001138e+02 1.08 6.854144909e+02 1.10 6.311655313e+02 1.12 5.776320134e+02 1.14 5.259438179e+02 1.16 4.768893608e+02 1.18 4.309450201e+02 1.20 3.883575921e+02 1.22 3.492078078e+02 1.24 3.134589720e+02 1.26 2.809939423e+02 1.28 2.516430010e+02 1.30 2.252046402e+02 1.32 2.014608555e+02 1.34 1.801882070e+02 1.36 1.611656369e+02 1.38 1.441798210e+02 1.40 1.290286614e+02 1.42 1.155233920e+02 1.44 1.034896650e+02 1.46 9.276790076e+01 1.48 8.321311701e+01 1.50 7.469440308e+01 1.52 6.709416302e+01 1.54 6.030722014e+01 1.56 5.423985121e+01 1.58 4.880879917e+01 1.60 4.394029916e+01 1.62 3.956914125e+01 1.64 3.563778521e+01 1.66 3.209553622e+01 1.68 2.889778612e+01 1.70 2.600532147e+01 1.72 2.338369708e+01 1.74 2.100267278e+01 1.76 1.883570938e+01 1.78 1.685951993e+01 1.80 1.505367163e+01 1.82 1.340023375e+01 1.84 1.188346735e+01 1.86 1.048955224e+01 1.88 9.206347352e+00 1.90 8.023180695e+00 1.92 6.930665546e+00 1.94 5.920539736e+00 1.96 4.985525251e+00 1.98 4.119205654e+00 2.00 3.315919093e+00 2.02 2.570664925e+00 2.04 1.879022206e+00 2.06 1.237078520e+00 2.08 6.413677921e-01 2.10 8.881589838e-02 2.12 -4.233069478e-01 2.14 -8.974279823e-01 2.16 -1.335722892e+00 2.18 -1.740215495e+00 2.20 -2.112827003e+00 2.22 -2.455382242e+00 2.24 -2.769614176e+00 2.26 -3.057168216e+00 2.28 -3.319606344e+00 2.30 -3.558411042e+00 2.32 -3.774989052e+00 2.34 -3.970674963e+00 2.36 -4.146734630e+00 2.38 -4.304368452e+00 2.40 -4.444714486e+00 2.42 -4.568851428e+00 2.44 -4.677801459e+00 2.46 -4.772532957e+00 2.48 -4.853963086e+00 2.50 -4.922960270e+00 2.52 -4.980346552e+00 2.54 -5.026899842e+00 2.56 -5.063356064e+00 2.58 -5.090411208e+00 2.60 -5.108723278e+00 2.62 -5.118914161e+00 2.64 -5.121571400e+00 2.66 -5.117249891e+00 2.68 -5.106473502e+00 2.70 -5.089736608e+00 2.72 -5.067505565e+00 2.74 -5.040220109e+00 2.76 -5.008294692e+00 2.78 -4.972119754e+00 2.80 -4.932062935e+00 2.82 -4.888470234e+00 2.84 -4.841667108e+00 2.86 -4.791959519e+00 2.88 -4.739634939e+00 2.90 -4.684963298e+00 2.92 -4.628197894e+00 2.94 -4.569576253e+00 2.96 -4.509320954e+00 2.98 -4.447640413e+00 3.00 -4.384729626e+00 3.02 -4.320770880e+00 3.04 -4.255934428e+00 3.06 -4.190379133e+00 3.08 -4.124253079e+00 3.10 -4.057694152e+00 3.12 -3.990830595e+00 3.14 -3.923781534e+00 3.16 -3.856657479e+00 3.18 -3.789560801e+00 3.20 -3.722586183e+00 3.22 -3.655821052e+00 3.24 -3.589345988e+00 3.26 -3.523235113e+00 3.28 -3.457556459e+00 3.30 -3.392372321e+00 3.32 -3.327739588e+00 3.34 -3.263710063e+00 3.36 -3.200330761e+00 3.38 -3.137644195e+00 3.40 -3.075688648e+00 3.42 -3.014498429e+00 3.44 -2.954104116e+00 3.46 -2.894532791e+00 3.48 -2.835808256e+00 3.50 -2.777951241e+00 3.52 -2.720979604e+00 3.54 -2.664908516e+00 3.56 -2.609750638e+00 3.58 -2.555516290e+00 3.60 -2.502213608e+00 3.62 -2.449848696e+00 3.64 -2.398425767e+00 3.66 -2.347947280e+00 3.68 -2.298414063e+00 3.70 -2.249825437e+00 3.72 -2.202179329e+00 3.74 -2.155472379e+00 3.76 -2.109700040e+00 3.78 -2.064856676e+00 3.80 -2.020935652e+00 3.82 -1.977929418e+00 3.84 -1.935829589e+00 3.86 -1.894627023e+00 3.88 -1.854311890e+00 3.90 -1.814873738e+00 3.92 -1.776301560e+00 3.94 -1.738583848e+00 3.96 -1.701708654e+00 3.98 -1.665663636e+00 4.00 -1.630436112e+00 4.02 -1.596013104e+00 4.04 -1.562381381e+00 4.06 -1.529527496e+00 4.08 -1.497437829e+00 4.10 -1.466098619e+00 4.12 -1.435495994e+00 4.14 -1.405616006e+00 4.16 -1.376444656e+00 4.18 -1.347967921e+00 4.20 -1.320171780e+00 4.22 -1.293042232e+00 4.24 -1.266565320e+00 4.26 -1.240727151e+00 4.28 -1.215513910e+00 4.30 -1.190911880e+00 4.32 -1.166907453e+00 4.34 -1.143487146e+00 4.36 -1.120637612e+00 4.38 -1.098345652e+00 4.40 -1.076598226e+00 4.42 -1.055382457e+00 4.44 -1.034685646e+00 4.46 -1.014495274e+00 4.48 -9.947990105e-01 4.50 -9.755847196e-01 4.52 -9.568404626e-01 4.54 -9.385545040e-01 4.56 -9.207153142e-01 4.58 -9.033115724e-01 4.60 -8.863321692e-01 4.62 -8.697662081e-01 4.64 -8.536030067e-01 4.66 -8.378320978e-01 4.68 -8.224432299e-01 4.70 -8.074263667e-01 4.72 -7.927716873e-01 4.74 -7.784695853e-01 4.76 -7.645106678e-01 4.78 -7.508857543e-01 4.80 -7.375858750e-01 4.82 -7.246022692e-01 4.84 -7.119263833e-01 4.86 -6.995498686e-01 4.88 -6.874645789e-01 4.90 -6.756625684e-01 4.92 -6.641360885e-01 4.94 -6.528775854e-01 4.96 -6.418796973e-01 4.98 -6.311352510e-01 5.00 -6.206372593e-01 5.02 -6.103789176e-01 5.04 -6.003536009e-01 5.06 -5.905548604e-01 5.08 -5.809764202e-01 5.10 -5.716121741e-01 5.12 -5.624561820e-01 5.14 -5.535026670e-01 5.16 -5.447460114e-01 5.18 -5.361807539e-01 5.20 -5.278015857e-01 5.22 -5.196033477e-01 5.24 -5.115810264e-01 5.26 -5.037297514e-01 5.28 -4.960447912e-01 5.30 -4.885215507e-01 5.32 -4.811555674e-01 5.34 -4.739425083e-01 5.36 -4.668781669e-01 5.38 -4.599584595e-01 5.40 -4.531794230e-01 5.42 -4.465372108e-01 5.44 -4.400280903e-01 5.46 -4.336484401e-01 5.48 -4.273947466e-01 5.50 -4.212636012e-01 5.52 -4.152516979e-01 5.54 -4.093558299e-01 5.56 -4.035728873e-01 5.58 -3.978998542e-01 5.60 -3.923338062e-01 5.62 -3.868719076e-01 5.64 -3.815114092e-01 5.66 -3.762496456e-01 5.68 -3.710840328e-01 5.70 -3.660120661e-01 5.72 -3.610313172e-01 5.74 -3.561394326e-01 5.76 -3.513341311e-01 5.78 -3.466132016e-01 5.80 -3.419745011e-01 5.82 -3.374159526e-01 5.84 -3.329355431e-01 5.86 -3.285313217e-01 5.88 -3.242013978e-01 5.90 -3.199439389e-01 5.92 -3.157571694e-01 5.94 -3.116393680e-01 5.96 -3.075888669e-01 5.98 -3.036040496e-01 6.00 -2.996833494e-01