# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2016--Zhang-P-Trinkle-D-R--Ti-O # implementation = 2016--Zhang-P--Ti-O--LAMMPS--ipr1 # composition = OTi # 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 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan 2.692399799e+00 2.692399799e+00 nan nan 0.86 nan nan nan nan 2.203806107e+00 2.203806107e+00 nan nan 0.88 nan nan nan nan 1.792419888e+00 1.792419888e+00 nan nan 0.90 nan nan nan nan 1.206171669e+00 1.206171669e+00 nan nan 0.92 nan nan nan nan 4.372436748e-01 4.372436748e-01 nan nan 0.94 nan nan nan nan -3.780785137e-01 -3.780785137e-01 nan nan 0.96 nan nan nan nan -1.359161516e+00 -1.359161516e+00 nan nan 0.98 3.928132611e+00 3.928132611e+00 nan nan -2.408197487e+00 -2.408197487e+00 nan nan 1.00 3.359875914e+00 3.359875914e+00 nan nan -3.478349046e+00 -3.478349046e+00 nan nan 1.02 2.349857357e+00 2.349857357e+00 nan nan -4.581446155e+00 -4.581446155e+00 nan nan 1.04 9.080151997e-01 9.080151997e-01 nan nan -5.813714258e+00 -5.813714258e+00 nan nan 1.06 -5.180872350e-01 -5.180872350e-01 -8.282464946e-01 -8.282464946e-01 -7.188605801e+00 -7.188605801e+00 nan nan 1.08 -1.746444610e+00 -1.746444610e+00 -2.236004166e+00 -2.236004166e+00 -8.381490366e+00 -8.381490366e+00 8.619920295e-02 8.619920295e-02 1.10 -2.699079936e+00 -2.699079936e+00 -3.305874566e+00 -3.305874566e+00 -9.370052172e+00 -9.370052172e+00 -7.745958051e-01 -7.745958051e-01 1.12 -3.344044761e+00 -3.344044761e+00 -3.912373575e+00 -3.912373575e+00 -1.006444607e+01 -1.006444607e+01 -1.690899932e+00 -1.690899932e+00 1.14 -3.646216496e+00 -3.646216496e+00 -3.898960958e+00 -3.898960958e+00 -1.036464132e+01 -1.036464132e+01 -2.388685143e+00 -2.388685143e+00 1.16 -3.843708170e+00 -3.843708170e+00 -3.668073484e+00 -3.668073484e+00 -1.043614312e+01 -1.043614312e+01 -2.925366466e+00 -2.925366466e+00 1.18 -4.115095276e+00 -4.115095276e+00 -3.485984494e+00 -3.485984494e+00 -1.032223883e+01 -1.032223883e+01 -3.319298619e+00 -3.319298619e+00 1.20 -4.669183570e+00 -4.669183570e+00 -3.377961678e+00 -3.377961678e+00 -1.001636105e+01 -1.001636105e+01 -3.578961039e+00 -3.578961039e+00 1.22 -5.480121551e+00 -5.480121551e+00 -3.423246306e+00 -3.423246306e+00 -9.631244577e+00 -9.631244577e+00 -3.840225611e+00 -3.840225611e+00 1.24 -6.357314025e+00 -6.357314025e+00 -3.768939029e+00 -3.768939029e+00 -9.357959288e+00 -9.357959288e+00 -4.049838346e+00 -4.049838346e+00 1.26 -7.253805441e+00 -7.253805441e+00 -4.234373682e+00 -4.234373682e+00 -9.160837201e+00 -9.160837201e+00 -4.168111422e+00 -4.168111422e+00 1.28 -8.116165341e+00 -8.116165341e+00 -4.588888388e+00 -4.588888388e+00 -8.930421971e+00 -8.930421971e+00 -4.266948672e+00 -4.266948672e+00 1.30 -8.860826069e+00 -8.860826069e+00 -4.955645380e+00 -4.955645380e+00 -8.715954995e+00 -8.715954995e+00 -4.325847119e+00 -4.325847119e+00 1.32 -9.582950789e+00 -9.582950789e+00 -5.367854064e+00 -5.367854064e+00 -8.498781167e+00 -8.498781167e+00 -4.351822626e+00 -4.351822626e+00 1.34 -1.034044479e+01 -1.034044479e+01 -5.891881650e+00 -5.891881650e+00 -8.303365855e+00 -8.303365855e+00 -4.284617705e+00 -4.284617705e+00 1.36 -1.081386207e+01 -1.081386207e+01 -6.215060815e+00 -6.215060815e+00 -8.002297760e+00 -8.002297760e+00 -4.208283378e+00 -4.208283378e+00 1.38 -1.093043700e+01 -1.093043700e+01 -6.269530760e+00 -6.269530760e+00 -7.589760791e+00 -7.589760791e+00 -4.168703590e+00 -4.168703590e+00 1.40 -1.077192775e+01 -1.077192775e+01 -6.157714707e+00 -6.157714707e+00 -7.130149183e+00 -7.130149183e+00 -4.108685086e+00 -4.108685086e+00 1.42 -1.040968963e+01 -1.040968963e+01 -6.000418417e+00 -6.000418417e+00 -6.683059245e+00 -6.683059245e+00 -4.068612729e+00 -4.068612729e+00 1.44 -9.930268609e+00 -9.930268609e+00 -5.916354254e+00 -5.916354254e+00 -6.295889459e+00 -6.295889459e+00 -4.102604570e+00 -4.102604570e+00 1.46 -9.426062578e+00 -9.426062578e+00 -5.967835124e+00 -5.967835124e+00 -5.993709414e+00 -5.993709414e+00 -4.282056887e+00 -4.282056887e+00 1.48 -8.935219578e+00 -8.935219578e+00 -6.084133921e+00 -6.084133921e+00 -5.750428594e+00 -5.750428594e+00 -4.577107169e+00 -4.577107169e+00 1.50 -8.432475510e+00 -8.432475510e+00 -6.200722058e+00 -6.200722058e+00 -5.546133851e+00 -5.546133851e+00 -4.851628987e+00 -4.851628987e+00 1.52 -7.979886287e+00 -7.979886287e+00 -6.305550872e+00 -6.305550872e+00 -5.370273199e+00 -5.370273199e+00 -5.067044284e+00 -5.067044284e+00 1.54 -7.585845935e+00 -7.585845935e+00 -6.348335315e+00 -6.348335315e+00 -5.212032141e+00 -5.212032141e+00 -5.206767953e+00 -5.206767953e+00 1.56 -7.162261889e+00 -7.162261889e+00 -6.334694215e+00 -6.334694215e+00 -5.062091703e+00 -5.062091703e+00 -5.315209100e+00 -5.315209100e+00 1.58 -6.746270567e+00 -6.746270567e+00 -6.306479216e+00 -6.306479216e+00 -4.937876093e+00 -4.937876093e+00 -5.442954922e+00 -5.442954922e+00 1.60 -6.385414855e+00 -6.385414855e+00 -6.329684779e+00 -6.329684779e+00 -4.868594388e+00 -4.868594388e+00 -5.611589479e+00 -5.611589479e+00 1.62 -6.119691574e+00 -6.119691574e+00 -6.461191696e+00 -6.461191696e+00 -4.859245972e+00 -4.859245972e+00 -5.820615118e+00 -5.820615118e+00 1.64 -5.969733172e+00 -5.969733172e+00 -6.554251088e+00 -6.554251088e+00 -4.854498045e+00 -4.854498045e+00 -6.070445710e+00 -6.070445710e+00 1.66 -5.940916422e+00 -5.940916422e+00 -6.591540056e+00 -6.591540056e+00 -4.842436347e+00 -4.842436347e+00 -6.345382385e+00 -6.345382385e+00 1.68 -5.969443563e+00 -5.969443563e+00 -6.578568320e+00 -6.578568320e+00 -4.820551663e+00 -4.820551663e+00 -6.572851099e+00 -6.572851099e+00 1.70 -6.008463703e+00 -6.008463703e+00 -6.519711789e+00 -6.519711789e+00 -4.791075011e+00 -4.791075011e+00 -6.729243696e+00 -6.729243696e+00 1.72 -6.047209708e+00 -6.047209708e+00 -6.431891501e+00 -6.431891501e+00 -4.762866480e+00 -4.762866480e+00 -6.825722782e+00 -6.825722782e+00 1.74 -6.066352494e+00 -6.066352494e+00 -6.345882378e+00 -6.345882378e+00 -4.740033019e+00 -4.740033019e+00 -6.885652321e+00 -6.885652321e+00 1.76 -6.074304693e+00 -6.074304693e+00 -6.275399729e+00 -6.275399729e+00 -4.729758753e+00 -4.729758753e+00 -6.922769293e+00 -6.922769293e+00 1.78 -6.081366855e+00 -6.081366855e+00 -6.262280618e+00 -6.262280618e+00 -4.739821439e+00 -4.739821439e+00 -6.947446838e+00 -6.947446838e+00 1.80 -6.082283233e+00 -6.082283233e+00 -6.333896683e+00 -6.333896683e+00 -4.773253989e+00 -4.773253989e+00 -6.928782713e+00 -6.928782713e+00 1.82 -6.107485325e+00 -6.107485325e+00 -6.499753918e+00 -6.499753918e+00 -4.832332309e+00 -4.832332309e+00 -6.865844132e+00 -6.865844132e+00 1.84 -6.191047312e+00 -6.191047312e+00 -6.749187615e+00 -6.749187615e+00 -4.916225852e+00 -4.916225852e+00 -6.770097559e+00 -6.770097559e+00 1.86 -6.292179698e+00 -6.292179698e+00 -6.979428634e+00 -6.979428634e+00 -4.981865925e+00 -4.981865925e+00 -6.629640245e+00 -6.629640245e+00 1.88 -6.393432523e+00 -6.393432523e+00 -7.151658099e+00 -7.151658099e+00 -5.014027588e+00 -5.014027588e+00 -6.447055559e+00 -6.447055559e+00 1.90 -6.488147866e+00 -6.488147866e+00 -7.258009624e+00 -7.258009624e+00 -5.011995556e+00 -5.011995556e+00 -6.236609852e+00 -6.236609852e+00 1.92 -6.568148381e+00 -6.568148381e+00 -7.292493580e+00 -7.292493580e+00 -4.976024529e+00 -4.976024529e+00 -6.018668896e+00 -6.018668896e+00 1.94 -6.627237916e+00 -6.627237916e+00 -7.255526306e+00 -7.255526306e+00 -4.906911636e+00 -4.906911636e+00 -5.806730653e+00 -5.806730653e+00 1.96 -6.663383818e+00 -6.663383818e+00 -7.158297350e+00 -7.158297350e+00 -4.811482937e+00 -4.811482937e+00 -5.613359578e+00 -5.613359578e+00 1.98 -6.679998634e+00 -6.679998634e+00 -7.028954949e+00 -7.028954949e+00 -4.705404647e+00 -4.705404647e+00 -5.452208584e+00 -5.452208584e+00 2.00 -6.680862857e+00 -6.680862857e+00 -6.873011267e+00 -6.873011267e+00 -4.593149439e+00 -4.593149439e+00 -5.338678952e+00 -5.338678952e+00 2.02 -6.662376089e+00 -6.662376089e+00 -6.696336398e+00 -6.696336398e+00 -4.479294206e+00 -4.479294206e+00 -5.283031868e+00 -5.283031868e+00 2.04 -6.619609135e+00 -6.619609135e+00 -6.504981383e+00 -6.504981383e+00 -4.368383279e+00 -4.368383279e+00 -5.247858973e+00 -5.247858973e+00 2.06 -6.547930556e+00 -6.547930556e+00 -6.304552988e+00 -6.304552988e+00 -4.263369122e+00 -4.263369122e+00 -5.221595824e+00 -5.221595824e+00 2.08 -6.438582029e+00 -6.438582029e+00 -6.091862733e+00 -6.091862733e+00 -4.154106429e+00 -4.154106429e+00 -5.209122352e+00 -5.209122352e+00 2.10 -6.289996807e+00 -6.289996807e+00 -5.870997246e+00 -5.870997246e+00 -4.050704713e+00 -4.050704713e+00 -5.212543470e+00 -5.212543470e+00 2.12 -6.105470344e+00 -6.105470344e+00 -5.585638280e+00 -5.585638280e+00 -3.966469782e+00 -3.966469782e+00 -5.211872388e+00 -5.211872388e+00 2.14 -5.888920161e+00 -5.888920161e+00 -5.123679698e+00 -5.123679698e+00 -3.910644649e+00 -3.910644649e+00 -5.175795129e+00 -5.175795129e+00 2.16 -5.644709799e+00 -5.644709799e+00 -4.371668012e+00 -4.371668012e+00 -3.888521055e+00 -3.888521055e+00 -5.109871794e+00 -5.109871794e+00 2.18 -5.377442550e+00 -5.377442550e+00 -3.776840627e+00 -3.776840627e+00 -3.898239577e+00 -3.898239577e+00 -5.020048059e+00 -5.020048059e+00 2.20 -5.091803970e+00 -5.091803970e+00 -3.371009104e+00 -3.371009104e+00 -3.920092819e+00 -3.920092819e+00 -4.913054565e+00 -4.913054565e+00 2.22 -4.791399638e+00 -4.791399638e+00 -3.166349537e+00 -3.166349537e+00 -3.935565112e+00 -3.935565112e+00 -4.795803528e+00 -4.795803528e+00 2.24 -4.479869855e+00 -4.479869855e+00 -3.131574103e+00 -3.131574103e+00 -3.944549701e+00 -3.944549701e+00 -4.674318477e+00 -4.674318477e+00 2.26 -4.165188471e+00 -4.165188471e+00 -3.252232663e+00 -3.252232663e+00 -3.947628816e+00 -3.947628816e+00 -4.553316779e+00 -4.553316779e+00 2.28 -3.853841301e+00 -3.853841301e+00 -3.513306331e+00 -3.513306331e+00 -3.944933674e+00 -3.944933674e+00 -4.436512654e+00 -4.436512654e+00 2.30 -3.551522516e+00 -3.551522516e+00 -3.897609219e+00 -3.897609219e+00 -3.936177186e+00 -3.936177186e+00 -4.327215369e+00 -4.327215369e+00 2.32 -3.264228602e+00 -3.264228602e+00 -4.378061854e+00 -4.378061854e+00 -3.919192631e+00 -3.919192631e+00 -4.228039069e+00 -4.228039069e+00 2.34 -2.998234759e+00 -2.998234759e+00 -4.876019135e+00 -4.876019135e+00 -3.890827157e+00 -3.890827157e+00 -4.141179476e+00 -4.141179476e+00 2.36 -2.759873169e+00 -2.759873169e+00 -4.971294019e+00 -4.971294019e+00 -3.850177615e+00 -3.850177615e+00 -4.069666425e+00 -4.069666425e+00 2.38 -2.555310488e+00 -2.555310488e+00 -4.973056901e+00 -4.973056901e+00 -3.796545800e+00 -3.796545800e+00 -4.016736689e+00 -4.016736689e+00 2.40 -2.390923857e+00 -2.390923857e+00 -4.897633683e+00 -4.897633683e+00 -3.728890347e+00 -3.728890347e+00 -3.977726240e+00 -3.977726240e+00 2.42 -2.273661294e+00 -2.273661294e+00 -4.794593322e+00 -4.794593322e+00 -3.646357447e+00 -3.646357447e+00 -3.937157945e+00 -3.937157945e+00 2.44 -2.211205292e+00 -2.211205292e+00 -4.666067698e+00 -4.666067698e+00 -3.550163184e+00 -3.550163184e+00 -3.894416349e+00 -3.894416349e+00 2.46 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