# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Zhou-X-W-Ward-D-K-Foster-M-E--Al-Cu-H # implementation = 2018--Zhou-X-W--Al-Cu-H--LAMMPS--ipr1 # composition = CuH # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 2.00 -2.235406863e+00 -2.235406863e+00 -2.221019106e+00 -2.221019106e+00 -1.979290391e+00 -1.979290391e+00 -1.970787206e+00 -1.970787206e+00 2.02 -2.173989433e+00 -2.173989433e+00 -2.199506135e+00 -2.199506135e+00 -1.911049274e+00 -1.911049274e+00 -1.950677395e+00 -1.950677395e+00 2.04 -2.106465643e+00 -2.106465643e+00 -2.170367217e+00 -2.170367217e+00 -1.839777126e+00 -1.839777126e+00 -1.925105860e+00 -1.925105860e+00 2.06 -2.032958993e+00 -2.032958993e+00 -2.134037962e+00 -2.134037962e+00 -1.756683760e+00 -1.756683760e+00 -1.894957118e+00 -1.894957118e+00 2.08 -1.953560745e+00 -1.953560745e+00 -2.090970257e+00 -2.090970257e+00 -1.646456585e+00 -1.646456585e+00 -1.858395427e+00 -1.858395427e+00 2.10 -1.868342984e+00 -1.868342984e+00 -2.041653857e+00 -2.041653857e+00 -1.539292894e+00 -1.539292894e+00 -1.815581110e+00 -1.815581110e+00 2.12 -1.777377942e+00 -1.777377942e+00 -1.986643529e+00 -1.986643529e+00 -1.434609699e+00 -1.434609699e+00 -1.767027640e+00 -1.767027640e+00 2.14 -1.680765407e+00 -1.680765407e+00 -1.926592797e+00 -1.926592797e+00 -1.331597176e+00 -1.331597176e+00 -1.713345694e+00 -1.713345694e+00 2.16 -1.578670146e+00 -1.578670146e+00 -1.862294881e+00 -1.862294881e+00 -1.229344754e+00 -1.229344754e+00 -1.655291916e+00 -1.655291916e+00 2.18 -1.471371116e+00 -1.471371116e+00 -1.794728128e+00 -1.794728128e+00 -1.126996210e+00 -1.126996210e+00 -1.593822584e+00 -1.593822584e+00 2.20 -1.359323069e+00 -1.359323069e+00 -1.725098191e+00 -1.725098191e+00 -1.023907194e+00 -1.023907194e+00 -1.530075443e+00 -1.530075443e+00 2.22 -1.243229134e+00 -1.243229134e+00 -1.654862127e+00 -1.654862127e+00 -9.197802827e-01 -9.197802827e-01 -1.465647260e+00 -1.465647260e+00 2.24 -1.124119018e+00 -1.124119018e+00 -1.585711712e+00 -1.585711712e+00 -8.147619343e-01 -8.147619343e-01 -1.402308250e+00 -1.402308250e+00 2.26 -1.003421105e+00 -1.003421105e+00 -1.519487873e+00 -1.519487873e+00 -7.094967492e-01 -7.094967492e-01 -1.341997510e+00 -1.341997510e+00 2.28 -8.830078735e-01 -8.830078735e-01 -1.458001484e+00 -1.458001484e+00 -6.051371305e-01 -6.051371305e-01 -1.286665229e+00 -1.286665229e+00 2.30 -7.651835814e-01 -7.651835814e-01 -1.402688131e+00 -1.402688131e+00 -5.032176705e-01 -5.032176705e-01 -1.237975271e+00 -1.237975271e+00 2.32 -6.525746213e-01 -6.525746213e-01 -1.354522452e+00 -1.354522452e+00 -4.059008857e-01 -4.059008857e-01 -1.196959493e+00 -1.196959493e+00 2.34 -5.478850081e-01 -5.478850081e-01 -1.313522884e+00 -1.313522884e+00 -3.155762343e-01 -3.155762343e-01 -1.163738055e+00 -1.163738055e+00 2.36 -4.535064623e-01 -4.535064623e-01 -1.278672850e+00 -1.278672850e+00 -2.345816977e-01 -2.345816977e-01 -1.137441718e+00 -1.137441718e+00 2.38 -3.710401506e-01 -3.710401506e-01 -1.248179104e+00 -1.248179104e+00 -1.650021097e-01 -1.650021097e-01 -1.116413158e+00 -1.116413158e+00 2.40 -3.008925742e-01 -3.008925742e-01 -1.219901866e+00 -1.219901866e+00 -1.083034745e-01 -1.083034745e-01 -1.098640756e+00 -1.098640756e+00 2.42 -2.421887047e-01 -2.421887047e-01 -1.191870855e+00 -1.191870855e+00 -6.499085203e-02 -6.499085203e-02 -1.082265252e+00 -1.082265252e+00 2.44 -1.931663283e-01 -1.931663283e-01 -1.162683574e+00 -1.162683574e+00 -3.440774146e-02 -3.440774146e-02 -1.065968870e+00 -1.065968870e+00 2.46 -1.519047324e-01 -1.519047324e-01 -1.131649768e+00 -1.131649768e+00 -1.280293716e-02 -1.280293716e-02 -1.049117889e+00 -1.049117889e+00 2.48 -1.169445240e-01 -1.169445240e-01 -1.098677401e+00 -1.098677401e+00 -1.105193222e-03 -1.105193222e-03 -1.031647486e+00 -1.031647486e+00 2.50 -8.727903892e-02 -8.727903892e-02 -1.063801037e+00 -1.063801037e+00 0.000000000e+00 0.000000000e+00 -1.013582828e+00 -1.013582828e+00 2.52 -6.257385783e-02 -6.257385783e-02 -1.027555644e+00 -1.027555644e+00 0.000000000e+00 0.000000000e+00 -9.954030003e-01 -9.954030003e-01 2.54 -4.273762744e-02 -4.273762744e-02 -9.904103511e-01 -9.904103511e-01 0.000000000e+00 0.000000000e+00 -9.774706553e-01 -9.774706553e-01 2.56 -2.724569202e-02 -2.724569202e-02 -9.524145238e-01 -9.524145238e-01 0.000000000e+00 0.000000000e+00 -9.596571270e-01 -9.596571270e-01 2.58 -1.544413789e-02 -1.544413789e-02 -9.136225710e-01 -9.136225710e-01 0.000000000e+00 0.000000000e+00 -9.418640765e-01 -9.418640765e-01 2.60 -6.760037542e-03 -6.760037542e-03 -8.740952075e-01 -8.740952075e-01 0.000000000e+00 0.000000000e+00 -9.239550065e-01 -9.239550065e-01 2.62 2.111332631e-04 2.111332631e-04 -8.339007753e-01 -8.339007753e-01 0.000000000e+00 0.000000000e+00 -9.057878287e-01 -9.057878287e-01 2.64 1.214661149e-05 1.214661149e-05 -7.931166179e-01 -7.931166179e-01 0.000000000e+00 0.000000000e+00 -8.872424029e-01 -8.872424029e-01 2.66 0.000000000e+00 0.000000000e+00 -7.518304816e-01 -7.518304816e-01 0.000000000e+00 0.000000000e+00 -8.682275112e-01 -8.682275112e-01 2.68 0.000000000e+00 0.000000000e+00 -7.101418632e-01 -7.101418632e-01 0.000000000e+00 0.000000000e+00 -8.486824571e-01 -8.486824571e-01 2.70 0.000000000e+00 0.000000000e+00 -6.681632935e-01 -6.681632935e-01 0.000000000e+00 0.000000000e+00 -8.285742905e-01 -8.285742905e-01 2.72 0.000000000e+00 0.000000000e+00 -6.260214385e-01 -6.260214385e-01 0.000000000e+00 0.000000000e+00 -8.078922953e-01 -8.078922953e-01 2.74 0.000000000e+00 0.000000000e+00 -5.838579593e-01 -5.838579593e-01 0.000000000e+00 0.000000000e+00 -7.866410039e-01 -7.866410039e-01 2.76 0.000000000e+00 0.000000000e+00 -5.418300130e-01 -5.418300130e-01 0.000000000e+00 0.000000000e+00 -7.648268014e-01 -7.648268014e-01 2.78 0.000000000e+00 0.000000000e+00 -5.001102941e-01 -5.001102941e-01 0.000000000e+00 0.000000000e+00 -7.424766619e-01 -7.424766619e-01 2.80 0.000000000e+00 0.000000000e+00 -4.588864827e-01 -4.588864827e-01 0.000000000e+00 0.000000000e+00 -7.196226247e-01 -7.196226247e-01 2.82 0.000000000e+00 0.000000000e+00 -4.183599897e-01 -4.183599897e-01 0.000000000e+00 0.000000000e+00 -6.962863282e-01 -6.962863282e-01 2.84 0.000000000e+00 0.000000000e+00 -3.787438519e-01 -3.787438519e-01 0.000000000e+00 0.000000000e+00 -6.724910945e-01 -6.724910945e-01 2.86 0.000000000e+00 0.000000000e+00 -3.402597116e-01 -3.402597116e-01 0.000000000e+00 0.000000000e+00 -6.482623921e-01 -6.482623921e-01 2.88 0.000000000e+00 0.000000000e+00 -3.031337777e-01 -3.031337777e-01 0.000000000e+00 0.000000000e+00 -6.236283249e-01 -6.236283249e-01 2.90 0.000000000e+00 0.000000000e+00 -2.675917757e-01 -2.675917757e-01 0.000000000e+00 0.000000000e+00 -5.986201627e-01 -5.986201627e-01 2.92 0.000000000e+00 0.000000000e+00 -2.338528995e-01 -2.338528995e-01 0.000000000e+00 0.000000000e+00 -5.732728897e-01 -5.732728897e-01 2.94 0.000000000e+00 0.000000000e+00 -2.021229117e-01 -2.021229117e-01 0.000000000e+00 0.000000000e+00 -5.476257472e-01 -5.476257472e-01 2.96 0.000000000e+00 0.000000000e+00 -1.725866076e-01 -1.725866076e-01 0.000000000e+00 0.000000000e+00 -5.217228169e-01 -5.217228169e-01 2.98 0.000000000e+00 0.000000000e+00 -1.453999669e-01 -1.453999669e-01 0.000000000e+00 0.000000000e+00 -4.956135525e-01 -4.956135525e-01 3.00 0.000000000e+00 0.000000000e+00 -1.206824126e-01 -1.206824126e-01 0.000000000e+00 0.000000000e+00 -4.693532927e-01 -4.693532927e-01 3.02 0.000000000e+00 0.000000000e+00 -9.850966937e-02 -9.850966937e-02 0.000000000e+00 0.000000000e+00 -4.430037179e-01 -4.430037179e-01 3.04 0.000000000e+00 0.000000000e+00 -7.890774504e-02 -7.890774504e-02 0.000000000e+00 0.000000000e+00 -4.166332022e-01 -4.166332022e-01 3.06 0.000000000e+00 0.000000000e+00 -6.184851357e-02 -6.184851357e-02 0.000000000e+00 0.000000000e+00 -3.903170665e-01 -3.903170665e-01 3.08 0.000000000e+00 0.000000000e+00 -4.724729125e-02 -4.724729125e-02 0.000000000e+00 0.000000000e+00 -3.641376640e-01 -3.641376640e-01 3.10 0.000000000e+00 0.000000000e+00 -3.496277303e-02 -3.496277303e-02 0.000000000e+00 0.000000000e+00 -3.381842653e-01 -3.381842653e-01 3.12 0.000000000e+00 0.000000000e+00 -2.480045946e-02 -2.480045946e-02 0.000000000e+00 0.000000000e+00 -3.125527199e-01 -3.125527199e-01 3.14 0.000000000e+00 0.000000000e+00 -1.652530515e-02 -1.652530515e-02 0.000000000e+00 0.000000000e+00 -2.873448372e-01 -2.873448372e-01 3.16 0.000000000e+00 0.000000000e+00 -9.907417193e-03 -9.907417193e-03 0.000000000e+00 0.000000000e+00 -2.626674388e-01 -2.626674388e-01 3.18 0.000000000e+00 0.000000000e+00 -4.858276033e-03 -4.858276033e-03 0.000000000e+00 0.000000000e+00 -2.386310941e-01 -2.386310941e-01 3.20 0.000000000e+00 0.000000000e+00 -1.585266940e-03 -1.585266940e-03 0.000000000e+00 0.000000000e+00 -2.153484585e-01 -2.153484585e-01 3.22 0.000000000e+00 0.000000000e+00 5.265722163e-05 5.265722163e-05 0.000000000e+00 0.000000000e+00 -1.929322568e-01 -1.929322568e-01 3.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 -1.714929062e-01 -1.714929062e-01 3.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 -1.511357914e-01 -1.511357914e-01 3.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 -1.319583096e-01 -1.319583096e-01 3.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 -1.140467179e-01 -1.140467179e-01 3.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 -9.747295145e-02 -9.747295145e-02 3.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 -8.229153639e-02 -8.229153639e-02 3.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 -6.853677255e-02 -6.853677255e-02 3.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 -5.622035355e-02 -5.622035355e-02 3.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 -4.532957832e-02 -4.532957832e-02 3.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 -3.582628358e-02 -3.582628358e-02 3.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 -2.764661745e-02 -2.764661745e-02 3.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 -2.070194829e-02 -2.070194829e-02 3.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 -1.488213621e-02 -1.488213621e-02 3.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 -1.006591786e-02 -1.006591786e-02 3.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 -6.152645498e-03 -6.152645498e-03 3.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 -3.134127845e-03 -3.134127845e-03 3.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 -1.135694661e-03 -1.135694661e-03 3.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.344644297e-05 4.344644297e-05 3.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 7.899920590e-07 7.899920590e-07 3.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.78 0.000000000e+00 0.000000000e+00 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