# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1998--Devanathan-R-Diaz-de-la-Rubia-T-Weber-W-J--Si-C # implementation = 1998--Devanathan-R--Si-C--LAMMPS--ipr1 # composition = CSi # 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 2024-11-27 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 1.895795234e+03 1.895795234e+03 nan nan 0.58 nan nan nan nan 1.689842589e+03 1.689842589e+03 nan nan 0.60 nan nan nan nan 1.512967941e+03 1.512967941e+03 nan nan 0.62 nan nan nan nan 1.361995005e+03 1.361995005e+03 nan nan 0.64 nan nan nan nan 1.223525765e+03 1.223525765e+03 nan nan 0.66 1.689532221e+03 1.689532221e+03 nan nan 1.089189380e+03 1.089189380e+03 nan nan 0.68 1.526370075e+03 1.526370075e+03 nan nan 9.621734977e+02 9.621734977e+02 nan nan 0.70 1.383824724e+03 1.383824724e+03 1.826465258e+03 1.826465258e+03 8.510385195e+02 8.510385195e+02 nan nan 0.72 1.259624318e+03 1.259624318e+03 1.632680078e+03 1.632680078e+03 7.555698969e+02 7.555698969e+02 1.763280950e+03 1.763280950e+03 0.74 1.145441185e+03 1.145441185e+03 1.470957634e+03 1.470957634e+03 6.770311015e+02 6.770311015e+02 1.587914179e+03 1.587914179e+03 0.76 1.034472847e+03 1.034472847e+03 1.327878004e+03 1.327878004e+03 6.062379385e+02 6.062379385e+02 1.434468139e+03 1.434468139e+03 0.78 9.288871113e+02 9.288871113e+02 1.200470131e+03 1.200470131e+03 5.387334070e+02 5.387334070e+02 1.297220737e+03 1.297220737e+03 0.80 8.355172858e+02 8.355172858e+02 1.090140008e+03 1.090140008e+03 4.784341327e+02 4.784341327e+02 1.176194903e+03 1.176194903e+03 0.82 7.569860279e+02 7.569860279e+02 9.969553615e+02 9.969553615e+02 4.289012107e+02 4.289012107e+02 1.071856901e+03 1.071856901e+03 0.84 6.921874869e+02 6.921874869e+02 9.214149438e+02 9.214149438e+02 3.896415587e+02 3.896415587e+02 9.818963903e+02 9.818963903e+02 0.86 6.382976350e+02 6.382976350e+02 8.577449114e+02 8.577449114e+02 3.550170515e+02 3.550170515e+02 9.036543673e+02 9.036543673e+02 0.88 5.893224158e+02 5.893224158e+02 8.034085766e+02 8.034085766e+02 3.243753344e+02 3.243753344e+02 8.343097150e+02 8.343097150e+02 0.90 5.439688352e+02 5.439688352e+02 7.530043977e+02 7.530043977e+02 2.971294475e+02 2.971294475e+02 7.739469584e+02 7.739469584e+02 0.92 5.032828108e+02 5.032828108e+02 7.052306597e+02 7.052306597e+02 2.730894213e+02 2.730894213e+02 7.228826856e+02 7.228826856e+02 0.94 4.680998896e+02 4.680998896e+02 6.598990778e+02 6.598990778e+02 2.515511222e+02 2.515511222e+02 6.791472577e+02 6.791472577e+02 0.96 4.380534996e+02 4.380534996e+02 6.173048182e+02 6.173048182e+02 2.320263445e+02 2.320263445e+02 6.402954720e+02 6.402954720e+02 0.98 4.094985052e+02 4.094985052e+02 5.766361044e+02 5.766361044e+02 2.131243901e+02 2.131243901e+02 6.044166965e+02 6.044166965e+02 1.00 3.813585512e+02 3.813585512e+02 5.388737764e+02 5.388737764e+02 1.951762350e+02 1.951762350e+02 5.693374984e+02 5.693374984e+02 1.02 3.519820420e+02 3.519820420e+02 5.034410962e+02 5.034410962e+02 1.781459768e+02 1.781459768e+02 5.349980312e+02 5.349980312e+02 1.04 3.225556799e+02 3.225556799e+02 4.703861235e+02 4.703861235e+02 1.626015991e+02 1.626015991e+02 5.003667251e+02 5.003667251e+02 1.06 2.945685028e+02 2.945685028e+02 4.400708117e+02 4.400708117e+02 1.499921317e+02 1.499921317e+02 4.654693567e+02 4.654693567e+02 1.08 2.686297150e+02 2.686297150e+02 4.100375850e+02 4.100375850e+02 1.394901775e+02 1.394901775e+02 4.314696237e+02 4.314696237e+02 1.10 2.454033413e+02 2.454033413e+02 3.799283368e+02 3.799283368e+02 1.294495245e+02 1.294495245e+02 3.998137377e+02 3.998137377e+02 1.12 2.253023476e+02 2.253023476e+02 3.507992453e+02 3.507992453e+02 1.197296052e+02 1.197296052e+02 3.704006414e+02 3.704006414e+02 1.14 2.065449426e+02 2.065449426e+02 3.236463023e+02 3.236463023e+02 1.101760249e+02 1.101760249e+02 3.428210774e+02 3.428210774e+02 1.16 1.877107542e+02 1.877107542e+02 2.993958641e+02 2.993958641e+02 1.008853102e+02 1.008853102e+02 3.173875900e+02 3.173875900e+02 1.18 1.696561163e+02 1.696561163e+02 2.757458590e+02 2.757458590e+02 9.118564369e+01 9.118564369e+01 2.938772239e+02 2.938772239e+02 1.20 1.534100056e+02 1.534100056e+02 2.511107779e+02 2.511107779e+02 8.082087180e+01 8.082087180e+01 2.718683893e+02 2.718683893e+02 1.22 1.400323997e+02 1.400323997e+02 2.262653246e+02 2.262653246e+02 7.005278121e+01 7.005278121e+01 2.516692531e+02 2.516692531e+02 1.24 1.292612659e+02 1.292612659e+02 2.019397093e+02 2.019397093e+02 5.899425677e+01 5.899425677e+01 2.329524693e+02 2.329524693e+02 1.26 1.193040356e+02 1.193040356e+02 1.789306364e+02 1.789306364e+02 4.764084815e+01 4.764084815e+01 2.150897006e+02 2.150897006e+02 1.28 1.100122491e+02 1.100122491e+02 1.585655122e+02 1.585655122e+02 3.662289098e+01 3.662289098e+01 1.974105414e+02 1.974105414e+02 1.30 1.006794320e+02 1.006794320e+02 1.427269043e+02 1.427269043e+02 2.856397730e+01 2.856397730e+01 1.803081253e+02 1.803081253e+02 1.32 9.120576302e+01 9.120576302e+01 1.315325403e+02 1.315325403e+02 2.469305671e+01 2.469305671e+01 1.636153598e+02 1.636153598e+02 1.34 8.179702972e+01 8.179702972e+01 1.216844160e+02 1.216844160e+02 2.182058832e+01 2.182058832e+01 1.474223695e+02 1.474223695e+02 1.36 7.256921230e+01 7.256921230e+01 1.124476595e+02 1.124476595e+02 1.919079302e+01 1.919079302e+01 1.320328927e+02 1.320328927e+02 1.38 6.337796557e+01 6.337796557e+01 1.034167186e+02 1.034167186e+02 1.678556124e+01 1.678556124e+01 1.176036107e+02 1.176036107e+02 1.40 5.431168237e+01 5.431168237e+01 9.462964327e+01 9.462964327e+01 1.458791557e+01 1.458791557e+01 1.048513142e+02 1.048513142e+02 1.42 4.559058433e+01 4.559058433e+01 8.622415450e+01 8.622415450e+01 1.258199994e+01 1.258199994e+01 9.453044314e+01 9.453044314e+01 1.44 3.776074535e+01 3.776074535e+01 7.835378840e+01 7.835378840e+01 1.075304633e+01 1.075304633e+01 8.564153745e+01 8.564153745e+01 1.46 3.165829547e+01 3.165829547e+01 7.117514776e+01 7.117514776e+01 9.087327736e+00 9.087327736e+00 7.772821390e+01 7.772821390e+01 1.48 2.712925610e+01 2.712925610e+01 6.482061355e+01 6.482061355e+01 7.572103543e+00 7.572103543e+00 7.073173937e+01 7.073173937e+01 1.50 2.402834394e+01 2.402834394e+01 5.935427743e+01 5.935427743e+01 6.195561387e+00 6.195561387e+00 6.473291769e+01 6.473291769e+01 1.52 2.138312410e+01 2.138312410e+01 5.450999578e+01 5.450999578e+01 4.946758237e+00 4.946758237e+00 5.946990635e+01 5.946990635e+01 1.54 1.894999964e+01 1.894999964e+01 5.001422354e+01 5.001422354e+01 3.815562420e+00 3.815562420e+00 5.466255566e+01 5.466255566e+01 1.56 1.671379387e+01 1.671379387e+01 4.584301883e+01 4.584301883e+01 2.792597689e+00 2.792597689e+00 5.025880865e+01 5.025880865e+01 1.58 1.466034753e+01 1.466034753e+01 4.190750286e+01 4.190750286e+01 1.869189932e+00 1.869189932e+00 4.616888313e+01 4.616888313e+01 1.60 1.277645714e+01 1.277645714e+01 3.815086425e+01 3.815086425e+01 1.037316865e+00 1.037316865e+00 4.220513865e+01 4.220513865e+01 1.62 1.104981540e+01 1.104981540e+01 3.457613585e+01 3.457613585e+01 2.895608185e-01 2.895608185e-01 3.826124701e+01 3.826124701e+01 1.64 9.468954263e+00 9.468954263e+00 3.118469383e+01 3.118469383e+01 -3.809353822e-01 -3.809353822e-01 3.440064764e+01 3.440064764e+01 1.66 8.023190691e+00 8.023190691e+00 2.795769799e+01 2.795769799e+01 -9.895415694e-01 -9.895415694e-01 3.069244264e+01 3.069244264e+01 1.68 6.702575495e+00 6.702575495e+00 2.466639276e+01 2.466639276e+01 -1.646236309e+00 -1.646236309e+00 2.720902159e+01 2.720902159e+01 1.70 5.497845062e+00 5.497845062e+00 2.131079611e+01 2.131079611e+01 -2.344945957e+00 -2.344945957e+00 2.402453871e+01 2.402453871e+01 1.72 4.400376011e+00 4.400376011e+00 1.798140382e+01 1.798140382e+01 -3.045050302e+00 -3.045050302e+00 2.120957568e+01 2.120957568e+01 1.74 3.402142655e+00 3.402142655e+00 1.477283644e+01 1.477283644e+01 -3.722725771e+00 -3.722725771e+00 1.881552229e+01 1.881552229e+01 1.76 2.495677146e+00 2.495677146e+00 1.178596176e+01 1.178596176e+01 -4.376400213e+00 -4.376400213e+00 1.681634681e+01 1.681634681e+01 1.78 1.674032169e+00 1.674032169e+00 9.131679261e+00 9.131679261e+00 -5.020931692e+00 -5.020931692e+00 1.499806958e+01 1.499806958e+01 1.80 9.307460505e-01 9.307460505e-01 6.928435965e+00 6.928435965e+00 -5.659291879e+00 -5.659291879e+00 1.328537073e+01 1.328537073e+01 1.82 2.598101370e-01 2.598101370e-01 5.280380962e+00 5.280380962e+00 -6.214422521e+00 -6.214422521e+00 1.167818442e+01 1.167818442e+01 1.84 -3.443616957e-01 -3.443616957e-01 4.150331573e+00 4.150331573e+00 -6.430466251e+00 -6.430466251e+00 1.017598076e+01 1.017598076e+01 1.86 -8.869615281e-01 -8.869615281e-01 3.240555785e+00 3.240555785e+00 -6.432961934e+00 -6.432961934e+00 8.737783749e+00 8.737783749e+00 1.88 -1.372814010e+00 -1.372814010e+00 2.409277448e+00 2.409277448e+00 -6.420521844e+00 -6.420521844e+00 7.335093384e+00 7.335093384e+00 1.90 -1.806401216e+00 -1.806401216e+00 1.650965999e+00 1.650965999e+00 -6.394594014e+00 -6.394594014e+00 5.985803776e+00 5.985803776e+00 1.92 -2.207105596e+00 -2.207105596e+00 9.604481360e-01 9.604481360e-01 -6.356519587e+00 -6.356519587e+00 4.708601713e+00 4.708601713e+00 1.94 -2.642936449e+00 -2.642936449e+00 3.328857698e-01 3.328857698e-01 -6.307539934e+00 -6.307539934e+00 3.522652961e+00 3.522652961e+00 1.96 -3.094442680e+00 -3.094442680e+00 -2.362446943e-01 -2.362446943e-01 -6.248803321e+00 -6.248803321e+00 2.447166605e+00 2.447166605e+00 1.98 -3.532421288e+00 -3.532421288e+00 -7.511718332e-01 -7.511718332e-01 -6.181371153e+00 -6.181371153e+00 1.500310768e+00 1.500310768e+00 2.00 -3.934941069e+00 -3.934941069e+00 -1.215847508e+00 -1.215847508e+00 -6.106223812e+00 -6.106223812e+00 6.920403577e-01 6.920403577e-01 2.02 -4.290446691e+00 -4.290446691e+00 -1.633964065e+00 -1.633964065e+00 -6.024266125e+00 -6.024266125e+00 1.591645320e-02 1.591645320e-02 2.04 -4.597479114e+00 -4.597479114e+00 -2.008970495e+00 -2.008970495e+00 -5.936332485e+00 -5.936332485e+00 -5.354522815e-01 -5.354522815e-01 2.06 -4.859174175e+00 -4.859174175e+00 -2.344087618e+00 -2.344087618e+00 -5.843191642e+00 -5.843191642e+00 -1.004102688e+00 -1.004102688e+00 2.08 -5.071833004e+00 -5.071833004e+00 -2.642322350e+00 -2.642322350e+00 -5.745551186e+00 -5.745551186e+00 -1.434788939e+00 -1.434788939e+00 2.10 -5.212850907e+00 -5.212850907e+00 -2.906481105e+00 -2.906481105e+00 -5.644061746e+00 -5.644061746e+00 -1.826691451e+00 -1.826691451e+00 2.12 -5.246448162e+00 -5.246448162e+00 -3.139182385e+00 -3.139182385e+00 -5.539320920e+00 -5.539320920e+00 -2.177670304e+00 -2.177670304e+00 2.14 -5.206738894e+00 -5.206738894e+00 -3.342868603e+00 -3.342868603e+00 -5.431876946e+00 -5.431876946e+00 -2.486086954e+00 -2.486086954e+00 2.16 -5.158683439e+00 -5.158683439e+00 -3.519817189e+00 -3.519817189e+00 -5.322232142e+00 -5.322232142e+00 -2.751094194e+00 -2.751094194e+00 2.18 -5.103408443e+00 -5.103408443e+00 -3.672151023e+00 -3.672151023e+00 -5.210846126e+00 -5.210846126e+00 -2.972981858e+00 -2.972981858e+00 2.20 -5.041726162e+00 -5.041726162e+00 -3.801848226e+00 -3.801848226e+00 -5.098138819e+00 -5.098138819e+00 -3.153479559e+00 -3.153479559e+00 2.22 -4.965854620e+00 -4.965854620e+00 -3.910840223e+00 -3.910840223e+00 -4.971255944e+00 -4.971255944e+00 -3.299263879e+00 -3.299263879e+00 2.24 -4.825132924e+00 -4.825132924e+00 -3.996648631e+00 -3.996648631e+00 -4.754573210e+00 -4.754573210e+00 -3.422987865e+00 -3.422987865e+00 2.26 -4.611679127e+00 -4.611679127e+00 -4.048811858e+00 -4.048811858e+00 -4.446029950e+00 -4.446029950e+00 -3.515402329e+00 -3.515402329e+00 2.28 -4.327385922e+00 -4.327385922e+00 -4.056872759e+00 -4.056872759e+00 -4.060569737e+00 -4.060569737e+00 -3.565393283e+00 -3.565393283e+00 2.30 -3.976260943e+00 -3.976260943e+00 -4.012337953e+00 -4.012337953e+00 -3.615850506e+00 -3.615850506e+00 -3.563675704e+00 -3.563675704e+00 2.32 -3.565225966e+00 -3.565225966e+00 -3.909922476e+00 -3.909922476e+00 -3.131403568e+00 -3.131403568e+00 -3.504117002e+00 -3.504117002e+00 2.34 -3.104778912e+00 -3.104778912e+00 -3.748569539e+00 -3.748569539e+00 -2.627740478e+00 -2.627740478e+00 -3.384867999e+00 -3.384867999e+00 2.36 -2.609425561e+00 -2.609425561e+00 -3.524656893e+00 -3.524656893e+00 -2.125440296e+00 -2.125440296e+00 -3.209234530e+00 -3.209234530e+00 2.38 -2.097774206e+00 -2.097774206e+00 -3.230004523e+00 -3.230004523e+00 -1.644251440e+00 -1.644251440e+00 -2.986215134e+00 -2.986215134e+00 2.40 -1.592165521e+00 -1.592165521e+00 -2.864855152e+00 -2.864855152e+00 -1.202243410e+00 -1.202243410e+00 -2.730591331e+00 -2.730591331e+00 2.42 -1.117695118e+00 -1.117695118e+00 -2.439444750e+00 -2.439444750e+00 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