# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Sikorski-E-L-Cusentino-M-A-McCarthy-M-J-et-al--W-Zr-C # implementation = 2023--Sikorski-E-L--W-Zr-C--LAMMPS--ipr1 # composition = CZr # 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 2023-04-18 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 1.742087940e+03 1.742087940e+03 nan nan 0.78 nan nan nan nan 1.418554351e+03 1.418554351e+03 nan nan 0.80 nan nan nan nan 1.159651592e+03 1.159651592e+03 nan nan 0.82 nan nan nan nan 9.515804698e+02 9.515804698e+02 nan nan 0.84 nan nan nan nan 7.904079069e+02 7.904079069e+02 nan nan 0.86 nan nan nan nan 6.594842576e+02 6.594842576e+02 nan nan 0.88 1.645824433e+03 1.645824433e+03 nan nan 5.557435292e+02 5.557435292e+02 nan nan 0.90 1.325715438e+03 1.325715438e+03 nan nan 4.759289862e+02 4.759289862e+02 nan nan 0.92 1.071570402e+03 1.071570402e+03 nan nan 4.108003307e+02 4.108003307e+02 nan nan 0.94 8.816657994e+02 8.816657994e+02 nan nan 3.528882830e+02 3.528882830e+02 nan nan 0.96 7.400626416e+02 7.400626416e+02 1.562747843e+03 1.562747843e+03 3.023642908e+02 3.023642908e+02 nan nan 0.98 6.291887547e+02 6.291887547e+02 1.326626932e+03 1.326626932e+03 2.604782796e+02 2.604782796e+02 1.639387069e+03 1.639387069e+03 1.00 5.397438410e+02 5.397438410e+02 1.133475788e+03 1.133475788e+03 2.216743516e+02 2.216743516e+02 1.361062915e+03 1.361062915e+03 1.02 4.655785800e+02 4.655785800e+02 9.714880482e+02 9.714880482e+02 1.874846864e+02 1.874846864e+02 1.133171527e+03 1.133171527e+03 1.04 4.089086535e+02 4.089086535e+02 8.393516651e+02 8.393516651e+02 1.599486871e+02 1.599486871e+02 9.465138268e+02 9.465138268e+02 1.06 3.611140725e+02 3.611140725e+02 7.310407104e+02 7.310407104e+02 1.379426687e+02 1.379426687e+02 7.908160146e+02 7.908160146e+02 1.08 3.115011845e+02 3.115011845e+02 6.305664656e+02 6.305664656e+02 1.197574027e+02 1.197574027e+02 6.666557175e+02 6.666557175e+02 1.10 2.630338664e+02 2.630338664e+02 5.390421434e+02 5.390421434e+02 1.042317579e+02 1.042317579e+02 5.682621262e+02 5.682621262e+02 1.12 2.187946033e+02 2.187946033e+02 4.573512727e+02 4.573512727e+02 9.053891446e+01 9.053891446e+01 4.927273386e+02 4.927273386e+02 1.14 1.817058180e+02 1.817058180e+02 3.827204803e+02 3.827204803e+02 7.903694959e+01 7.903694959e+01 4.371551018e+02 4.371551018e+02 1.16 1.515499911e+02 1.515499911e+02 3.141265266e+02 3.141265266e+02 6.919413559e+01 6.919413559e+01 3.941961668e+02 3.941961668e+02 1.18 1.291029524e+02 1.291029524e+02 2.532275003e+02 2.532275003e+02 6.069047121e+01 6.069047121e+01 3.547428605e+02 3.547428605e+02 1.20 1.132224358e+02 1.132224358e+02 2.035749457e+02 2.035749457e+02 5.354746773e+01 5.354746773e+01 3.167587172e+02 3.167587172e+02 1.22 1.002168230e+02 1.002168230e+02 1.664506412e+02 1.664506412e+02 4.768763006e+01 4.768763006e+01 2.802323094e+02 2.802323094e+02 1.24 8.940214122e+01 8.940214122e+01 1.405442640e+02 1.405442640e+02 4.280470771e+01 4.280470771e+01 2.465795204e+02 2.465795204e+02 1.26 8.039459708e+01 8.039459708e+01 1.233305219e+02 1.233305219e+02 3.844152982e+01 3.844152982e+01 2.155451043e+02 2.155451043e+02 1.28 7.229571608e+01 7.229571608e+01 1.118884737e+02 1.118884737e+02 3.445539761e+01 3.445539761e+01 1.869935843e+02 1.869935843e+02 1.30 6.546457482e+01 6.546457482e+01 1.019152830e+02 1.019152830e+02 3.061767357e+01 3.061767357e+01 1.615826509e+02 1.615826509e+02 1.32 5.954024993e+01 5.954024993e+01 9.361748143e+01 9.361748143e+01 2.713694912e+01 2.713694912e+01 1.385286147e+02 1.385286147e+02 1.34 5.435352070e+01 5.435352070e+01 8.722269129e+01 8.722269129e+01 2.410504607e+01 2.410504607e+01 1.182843464e+02 1.182843464e+02 1.36 4.995455862e+01 4.995455862e+01 8.262756729e+01 8.262756729e+01 2.152923515e+01 2.152923515e+01 1.005969358e+02 1.005969358e+02 1.38 4.598214443e+01 4.598214443e+01 7.958339856e+01 7.958339856e+01 1.941891298e+01 1.941891298e+01 8.601529652e+01 8.601529652e+01 1.40 4.206002782e+01 4.206002782e+01 7.734784480e+01 7.734784480e+01 1.772936788e+01 1.772936788e+01 7.460015485e+01 7.460015485e+01 1.42 3.822225444e+01 3.822225444e+01 7.527153447e+01 7.527153447e+01 1.639796697e+01 1.639796697e+01 6.543190714e+01 6.543190714e+01 1.44 3.474255947e+01 3.474255947e+01 7.320420713e+01 7.320420713e+01 1.539953703e+01 1.539953703e+01 5.824010152e+01 5.824010152e+01 1.46 3.160101427e+01 3.160101427e+01 7.051821556e+01 7.051821556e+01 1.452831286e+01 1.452831286e+01 5.267317310e+01 5.267317310e+01 1.48 2.870286765e+01 2.870286765e+01 6.686157266e+01 6.686157266e+01 1.352933187e+01 1.352933187e+01 4.854300180e+01 4.854300180e+01 1.50 2.605915622e+01 2.605915622e+01 6.253407624e+01 6.253407624e+01 1.239429965e+01 1.239429965e+01 4.548643163e+01 4.548643163e+01 1.52 2.366825051e+01 2.366825051e+01 5.787836578e+01 5.787836578e+01 1.115756709e+01 1.115756709e+01 4.304259847e+01 4.304259847e+01 1.54 2.148757702e+01 2.148757702e+01 5.311317441e+01 5.311317441e+01 9.865766960e+00 9.865766960e+00 4.113503411e+01 4.113503411e+01 1.56 1.940188674e+01 1.940188674e+01 4.818990179e+01 4.818990179e+01 8.566832875e+00 8.566832875e+00 3.965307908e+01 3.965307908e+01 1.58 1.739479963e+01 1.739479963e+01 4.333965877e+01 4.333965877e+01 7.301953795e+00 7.301953795e+00 3.840120492e+01 3.840120492e+01 1.60 1.547337506e+01 1.547337506e+01 3.877328953e+01 3.877328953e+01 6.101104042e+00 6.101104042e+00 3.715928176e+01 3.715928176e+01 1.62 1.365363841e+01 1.365363841e+01 3.464980494e+01 3.464980494e+01 4.981803782e+00 4.981803782e+00 3.585626242e+01 3.585626242e+01 1.64 1.195257277e+01 1.195257277e+01 3.098783259e+01 3.098783259e+01 3.929014291e+00 3.929014291e+00 3.449273216e+01 3.449273216e+01 1.66 1.038201404e+01 1.038201404e+01 2.778205555e+01 2.778205555e+01 2.935308950e+00 2.935308950e+00 3.302223562e+01 3.302223562e+01 1.68 8.931356119e+00 8.931356119e+00 2.506504818e+01 2.506504818e+01 2.007565681e+00 2.007565681e+00 3.133412883e+01 3.133412883e+01 1.70 7.479441647e+00 7.479441647e+00 2.283901931e+01 2.283901931e+01 1.145444966e+00 1.145444966e+00 2.949509285e+01 2.949509285e+01 1.72 6.058728594e+00 6.058728594e+00 2.103743672e+01 2.103743672e+01 3.415849640e-01 3.415849640e-01 2.755516133e+01 2.755516133e+01 1.74 4.727858754e+00 4.727858754e+00 1.928350602e+01 1.928350602e+01 -4.241222391e-01 -4.241222391e-01 2.552584729e+01 2.552584729e+01 1.76 3.522963985e+00 3.522963985e+00 1.748410852e+01 1.748410852e+01 -1.151726760e+00 -1.151726760e+00 2.345919233e+01 2.345919233e+01 1.78 2.456679944e+00 2.456679944e+00 1.564988364e+01 1.564988364e+01 -1.838703842e+00 -1.838703842e+00 2.140764855e+01 2.140764855e+01 1.80 1.521991384e+00 1.521991384e+00 1.380595792e+01 1.380595792e+01 -2.484964954e+00 -2.484964954e+00 1.941326577e+01 1.941326577e+01 1.82 6.984642558e-01 6.984642558e-01 1.198365341e+01 1.198365341e+01 -3.092647764e+00 -3.092647764e+00 1.750061429e+01 1.750061429e+01 1.84 -4.130081799e-02 -4.130081799e-02 1.021360082e+01 1.021360082e+01 -3.665577251e+00 -3.665577251e+00 1.566517564e+01 1.566517564e+01 1.86 -7.263913089e-01 -7.263913089e-01 8.521094788e+00 8.521094788e+00 -4.208426523e+00 -4.208426523e+00 1.391899639e+01 1.391899639e+01 1.88 -1.383112953e+00 -1.383112953e+00 6.914286623e+00 6.914286623e+00 -4.724121482e+00 -4.724121482e+00 1.227647684e+01 1.227647684e+01 1.90 -2.026756077e+00 -2.026756077e+00 5.376702286e+00 5.376702286e+00 -5.204266257e+00 -5.204266257e+00 1.071954700e+01 1.071954700e+01 1.92 -2.669126744e+00 -2.669126744e+00 3.957304775e+00 3.957304775e+00 -5.641565880e+00 -5.641565880e+00 9.255819681e+00 9.255819681e+00 1.94 -3.308766043e+00 -3.308766043e+00 2.693376947e+00 2.693376947e+00 -6.030724143e+00 -6.030724143e+00 7.892041314e+00 7.892041314e+00 1.96 -3.907677611e+00 -3.907677611e+00 1.599760806e+00 1.599760806e+00 -6.368408344e+00 -6.368408344e+00 6.628540156e+00 6.628540156e+00 1.98 -4.454884761e+00 -4.454884761e+00 6.718915739e-01 6.718915739e-01 -6.653631518e+00 -6.653631518e+00 5.453466522e+00 5.453466522e+00 2.00 -4.945306608e+00 -4.945306608e+00 -1.087645971e-01 -1.087645971e-01 -6.887748666e+00 -6.887748666e+00 4.334875771e+00 4.334875771e+00 2.02 -5.377468798e+00 -5.377468798e+00 -7.685273259e-01 -7.685273259e-01 -7.074134193e+00 -7.074134193e+00 3.258980053e+00 3.258980053e+00 2.04 -5.753307787e+00 -5.753307787e+00 -1.335934886e+00 -1.335934886e+00 -7.217639813e+00 -7.217639813e+00 2.236609231e+00 2.236609231e+00 2.06 -6.077628700e+00 -6.077628700e+00 -1.828455427e+00 -1.828455427e+00 -7.319710052e+00 -7.319710052e+00 1.281214316e+00 1.281214316e+00 2.08 -6.357342696e+00 -6.357342696e+00 -2.240804749e+00 -2.240804749e+00 -7.383950325e+00 -7.383950325e+00 4.041427429e-01 4.041427429e-01 2.10 -6.600598163e+00 -6.600598163e+00 -2.588229156e+00 -2.588229156e+00 -7.417644558e+00 -7.417644558e+00 -3.868312443e-01 -3.868312443e-01 2.12 -6.815897760e+00 -6.815897760e+00 -2.887581848e+00 -2.887581848e+00 -7.427827622e+00 -7.427827622e+00 -1.088220486e+00 -1.088220486e+00 2.14 -7.011267897e+00 -7.011267897e+00 -3.153813586e+00 -3.153813586e+00 -7.421068331e+00 -7.421068331e+00 -1.700930266e+00 -1.700930266e+00 2.16 -7.193440301e+00 -7.193440301e+00 -3.399712425e+00 -3.399712425e+00 -7.403352244e+00 -7.403352244e+00 -2.228907582e+00 -2.228907582e+00 2.18 -7.350097279e+00 -7.350097279e+00 -3.636183358e+00 -3.636183358e+00 -7.379971161e+00 -7.379971161e+00 -2.676599642e+00 -2.676599642e+00 2.20 -7.474161324e+00 -7.474161324e+00 -3.872589288e+00 -3.872589288e+00 -7.355341036e+00 -7.355341036e+00 -3.051386928e+00 -3.051386928e+00 2.22 -7.572346883e+00 -7.572346883e+00 -4.116760839e+00 -4.116760839e+00 -7.332714557e+00 -7.332714557e+00 -3.362869499e+00 -3.362869499e+00 2.24 -7.650725087e+00 -7.650725087e+00 -4.374472042e+00 -4.374472042e+00 -7.313812022e+00 -7.313812022e+00 -3.621683875e+00 -3.621683875e+00 2.26 -7.714281486e+00 -7.714281486e+00 -4.641993153e+00 -4.641993153e+00 -7.296536382e+00 -7.296536382e+00 -3.838481020e+00 -3.838481020e+00 2.28 -7.766644803e+00 -7.766644803e+00 -4.882835785e+00 -4.882835785e+00 -7.268985171e+00 -7.268985171e+00 -4.023108819e+00 -4.023108819e+00 2.30 -7.810017692e+00 -7.810017692e+00 -5.092408186e+00 -5.092408186e+00 -7.229305455e+00 -7.229305455e+00 -4.181767661e+00 -4.181767661e+00 2.32 -7.845309242e+00 -7.845309242e+00 -5.269022477e+00 -5.269022477e+00 -7.175871394e+00 -7.175871394e+00 -4.319979916e+00 -4.319979916e+00 2.34 -7.872438052e+00 -7.872438052e+00 -5.415473447e+00 -5.415473447e+00 -7.109445077e+00 -7.109445077e+00 -4.444016650e+00 -4.444016650e+00 2.36 -7.890662255e+00 -7.890662255e+00 -5.535382584e+00 -5.535382584e+00 -7.031131753e+00 -7.031131753e+00 -4.559128373e+00 -4.559128373e+00 2.38 -7.898048159e+00 -7.898048159e+00 -5.632393890e+00 -5.632393890e+00 -6.942032258e+00 -6.942032258e+00 -4.669560985e+00 -4.669560985e+00 2.40 -7.894055707e+00 -7.894055707e+00 -5.710081778e+00 -5.710081778e+00 -6.843263055e+00 -6.843263055e+00 -4.778555994e+00 -4.778555994e+00 2.42 -7.878849624e+00 -7.878849624e+00 -5.771870103e+00 -5.771870103e+00 -6.735970296e+00 -6.735970296e+00 -4.888279189e+00 -4.888279189e+00 2.44 -7.852918145e+00 -7.852918145e+00 -5.820963693e+00 -5.820963693e+00 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