# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Zhou-X-W-Ward-D-K-Foster-M-E--C-Cu # implementation = 2015--Zhou-X-W--C-Cu--LAMMPS--ipr1 # composition = CCu # 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 7.080777616e+01 7.080777616e+01 9.654080478e+01 9.654080478e+01 4.872241168e+01 4.872241168e+01 9.873814500e+01 9.873814500e+01 2.02 6.555140872e+01 6.555140872e+01 8.925767663e+01 8.925767663e+01 4.523325565e+01 4.523325565e+01 9.125588428e+01 9.125588428e+01 2.04 6.128275493e+01 6.128275493e+01 8.330653498e+01 8.330653498e+01 4.239509215e+01 4.239509215e+01 8.515985710e+01 8.515985710e+01 2.06 5.730975271e+01 5.730975271e+01 7.773688813e+01 7.773688813e+01 3.973303571e+01 3.973303571e+01 7.947822054e+01 7.947822054e+01 2.08 5.365584013e+01 5.365584013e+01 7.254193185e+01 7.254193185e+01 3.724225189e+01 3.724225189e+01 7.416692589e+01 7.416692589e+01 2.10 4.978903285e+01 4.978903285e+01 6.703997935e+01 6.703997935e+01 3.458159538e+01 3.458159538e+01 6.852113007e+01 6.852113007e+01 2.12 4.670851354e+01 4.670851354e+01 6.257202007e+01 6.257202007e+01 3.242209739e+01 3.242209739e+01 6.389981135e+01 6.389981135e+01 2.14 4.384634220e+01 4.384634220e+01 5.839061378e+01 5.839061378e+01 3.039067202e+01 3.039067202e+01 5.957181687e+01 5.957181687e+01 2.16 4.075977488e+01 4.075977488e+01 5.391766262e+01 5.391766262e+01 2.819907551e+01 2.819907551e+01 5.497355079e+01 5.497355079e+01 2.18 3.826827922e+01 3.826827922e+01 5.026058665e+01 5.026058665e+01 2.640204481e+01 2.640204481e+01 1.185060312e+04 1.185060312e+04 2.20 3.591076988e+01 3.591076988e+01 4.683090919e+01 4.683090919e+01 2.470661187e+01 2.470661187e+01 4.770123539e+01 4.770123539e+01 2.22 3.366940230e+01 3.366940230e+01 4.362471487e+01 4.362471487e+01 2.311232156e+01 2.311232156e+01 4.441986790e+01 4.441986790e+01 2.24 3.121570897e+01 3.121570897e+01 4.020631332e+01 4.020631332e+01 2.140297713e+01 2.140297713e+01 4.093108475e+01 4.093108475e+01 2.26 3.542736228e+04 3.542736228e+04 3.743084610e+01 3.743084610e+01 2.000736776e+01 2.000736776e+01 3.808894159e+01 3.808894159e+01 2.28 2.728840293e+01 2.728840293e+01 3.483683118e+01 3.483683118e+01 1.869461463e+01 1.869461463e+01 3.543636598e+01 3.543636598e+01 2.30 2.550575456e+01 2.550575456e+01 3.241268275e+01 3.241268275e+01 1.746026064e+01 1.746026064e+01 3.295764151e+01 3.295764151e+01 2.32 2.359545647e+01 2.359545647e+01 2.982415004e+01 2.982415004e+01 1.614154405e+01 1.614154405e+01 3.031648263e+01 3.031648263e+01 2.34 2.206297233e+01 2.206297233e+01 2.772772143e+01 2.772772143e+01 1.506699120e+01 1.506699120e+01 2.816482478e+01 2.816482478e+01 2.36 2.064820740e+01 2.064820740e+01 2.576934253e+01 2.576934253e+01 1.405985375e+01 1.405985375e+01 2.614666925e+01 2.614666925e+01 2.38 1.913564045e+01 1.913564045e+01 2.367613653e+01 2.367613653e+01 1.298393796e+01 1.298393796e+01 2.399238668e+01 2.399238668e+01 2.40 1.791648198e+01 1.791648198e+01 2.198464529e+01 2.198464529e+01 1.210772921e+01 1.210772921e+01 2.224166088e+01 2.224166088e+01 2.42 1.676454925e+01 1.676454925e+01 2.040556904e+01 2.040556904e+01 1.128676536e+01 1.128676536e+01 2.061349501e+01 2.061349501e+01 2.44 1.566891304e+01 1.566891304e+01 1.893179184e+01 1.893179184e+01 1.051765271e+01 1.051765271e+01 1.909969555e+01 1.909969555e+01 2.46 1.447272498e+01 1.447272498e+01 1.735471595e+01 1.735471595e+01 9.696236152e+00 9.696236152e+00 1.748780788e+01 1.748780788e+01 2.48 1.349730228e+01 1.349730228e+01 1.608471872e+01 1.608471872e+01 9.027830313e+00 9.027830313e+00 1.618448411e+01 1.618448411e+01 2.50 1.258089407e+01 1.258089407e+01 1.490050939e+01 1.490050939e+01 8.401900414e+00 8.401900414e+00 1.496547090e+01 1.496547090e+01 2.52 1.171969676e+01 1.171969676e+01 1.380369591e+01 1.380369591e+01 7.815831942e+00 7.815831942e+00 1.382356215e+01 1.382356215e+01 2.54 1.079482593e+01 1.079482593e+01 1.264920347e+01 1.264920347e+01 7.190165995e+00 7.190165995e+00 1.259958971e+01 1.259958971e+01 2.56 1.004167189e+01 1.004167189e+01 1.174648940e+01 1.174648940e+01 6.681511169e+00 6.681511169e+00 1.161081824e+01 1.161081824e+01 2.58 9.334282033e+00 9.334282033e+00 1.092169338e+01 1.092169338e+01 6.205492279e+00 6.205492279e+00 1.068931488e+01 1.068931488e+01 2.60 8.670166517e+00 8.670166517e+00 1.016533505e+01 1.016533505e+01 5.760094433e+00 5.760094433e+00 9.830857955e+00 9.830857955e+00 2.62 7.960026963e+00 7.960026963e+00 9.351099972e+00 9.351099972e+00 5.284873950e+00 5.284873950e+00 8.914410783e+00 8.914410783e+00 2.64 7.377022566e+00 7.377022566e+00 8.712115277e+00 8.712115277e+00 4.898931463e+00 4.898931463e+00 8.178036665e+00 8.178036665e+00 2.66 6.832138143e+00 6.832138143e+00 8.115482496e+00 8.115482496e+00 4.538040108e+00 4.538040108e+00 7.493144897e+00 7.493144897e+00 2.68 6.251659902e+00 6.251659902e+00 7.459584356e+00 7.459584356e+00 4.153193433e+00 4.153193433e+00 6.761581957e+00 6.761581957e+00 2.70 5.780357124e+00 5.780357124e+00 6.934873144e+00 6.934873144e+00 3.840930484e+00 3.840930484e+00 6.176281688e+00 6.176281688e+00 2.72 5.340048038e+00 5.340048038e+00 6.438781712e+00 6.438781712e+00 3.550759434e+00 3.550759434e+00 5.632890249e+00 5.632890249e+00 2.74 4.928797870e+00 4.928797870e+00 5.980559420e+00 5.980559420e+00 3.287579316e+00 3.287579316e+00 5.128717984e+00 5.128717984e+00 2.76 4.491027872e+00 4.491027872e+00 5.482591324e+00 5.482591324e+00 3.012375293e+00 3.012375293e+00 4.589563039e+00 4.589563039e+00 2.78 4.136113549e+00 4.136113549e+00 5.089166289e+00 5.089166289e+00 2.794638292e+00 2.794638292e+00 4.161155257e+00 4.161155257e+00 2.80 3.804914107e+00 3.804914107e+00 4.724209621e+00 4.724209621e+00 2.591548052e+00 2.591548052e+00 3.767209132e+00 3.767209132e+00 2.82 3.495940058e+00 3.495940058e+00 4.380183009e+00 4.380183009e+00 2.399271499e+00 2.399271499e+00 3.414223828e+00 3.414223828e+00 2.84 3.167384318e+00 3.167384318e+00 3.997311569e+00 3.997311569e+00 2.188027711e+00 2.188027711e+00 3.045278741e+00 3.045278741e+00 2.86 2.901474994e+00 2.901474994e+00 3.683438100e+00 3.683438100e+00 2.011848906e+00 2.011848906e+00 2.767641853e+00 2.767641853e+00 2.88 2.653677579e+00 2.653677579e+00 3.382984098e+00 3.382984098e+00 1.843058938e+00 1.843058938e+00 2.519351151e+00 2.519351151e+00 2.90 2.390432826e+00 2.390432826e+00 3.060265444e+00 3.060265444e+00 1.663928610e+00 1.663928610e+00 2.253011093e+00 2.253011093e+00 2.92 2.177711676e+00 2.177711676e+00 2.803432752e+00 2.803432752e+00 1.518642826e+00 1.518642826e+00 2.054001167e+00 2.054001167e+00 2.94 1.979730986e+00 1.979730986e+00 2.564558624e+00 2.564558624e+00 1.383340768e+00 1.383340768e+00 1.877329567e+00 1.877329567e+00 2.96 1.795551858e+00 1.795551858e+00 2.342195524e+00 2.342195524e+00 1.257391066e+00 1.257391066e+00 1.723564059e+00 1.723564059e+00 2.98 1.600204264e+00 1.600204264e+00 2.102883201e+00 2.102883201e+00 1.124141584e+00 1.124141584e+00 1.554386391e+00 1.554386391e+00 3.00 1.442951589e+00 1.442951589e+00 1.911882923e+00 1.911882923e+00 1.016282668e+00 1.016282668e+00 1.430182567e+00 1.430182567e+00 3.02 1.300614538e+00 1.300614538e+00 1.733554371e+00 1.733554371e+00 9.160320200e-01 9.160320200e-01 1.310979896e+00 1.310979896e+00 3.04 1.172650238e+00 1.172650238e+00 1.566899143e+00 1.566899143e+00 8.229034440e-01 8.229034440e-01 1.192447903e+00 1.192447903e+00 3.06 1.039019174e+00 1.039019174e+00 1.387366534e+00 1.387366534e+00 7.246075240e-01 7.246075240e-01 1.048013135e+00 1.048013135e+00 3.08 9.341412812e-01 9.341412812e-01 1.243231809e+00 1.243231809e+00 6.452395500e-01 6.452395500e-01 1.180031490e+04 1.180031490e+04 3.10 8.366849919e-01 8.366849919e-01 1.108340111e+00 1.108340111e+00 5.716514420e-01 5.716514420e-01 8.051186187e-01 8.051186187e-01 3.12 7.447872621e-01 7.447872621e-01 9.821381365e-01 9.821381365e-01 5.034692980e-01 5.034692980e-01 6.943858761e-01 6.943858761e-01 3.14 6.441247543e-01 6.441247543e-01 8.469093508e-01 8.469093508e-01 4.317173280e-01 4.317173280e-01 5.760898188e-01 5.760898188e-01 3.16 5.607010306e-01 5.607010306e-01 7.380239388e-01 7.380239388e-01 3.739656780e-01 3.739656780e-01 4.852639172e-01 4.852639172e-01 3.18 4.808828520e-01 4.808828520e-01 6.363188600e-01 6.363188600e-01 3.205885680e-01 3.205885680e-01 4.025460419e-01 4.025460419e-01 3.20 3.968629290e-01 3.968629290e-01 5.275653051e-01 5.275653051e-01 2.645752860e-01 2.645752860e-01 3.138021135e-01 3.138021135e-01 3.22 3.294423990e-01 3.294423990e-01 4.393091892e-01 4.393091892e-01 2.196282660e-01 2.196282660e-01 2.463242752e-01 2.463242752e-01 3.24 2.673181503e-01 2.673181503e-01 3.564242004e-01 3.564242004e-01 1.782121002e-01 1.782121002e-01 1.849312942e-01 1.849312942e-01 3.26 2.101381872e-01 2.101381872e-01 2.801842496e-01 2.801842496e-01 1.400921248e-01 1.400921248e-01 1.290484582e-01 1.290484582e-01 3.28 1.504214619e-01 1.504214619e-01 2.005619492e-01 2.005619492e-01 1.002809746e-01 1.002809746e-01 6.860363961e-02 6.860363961e-02 3.30 1.027514244e-01 1.027514244e-01 1.370018992e-01 1.370018992e-01 6.850094960e-02 6.850094960e-02 2.295518129e-02 2.295518129e-02 3.32 5.905623480e-02 5.905623480e-02 7.874164640e-02 7.874164640e-02 3.937082320e-02 3.937082320e-02 -1.873130505e-02 -1.873130505e-02 3.34 1.906654443e-02 1.906654443e-02 2.542205924e-02 2.542205924e-02 1.271102962e-02 1.271102962e-02 -5.686947715e-02 -5.686947715e-02 3.36 -2.343985568e-02 -2.343985568e-02 -3.125314090e-02 -3.125314090e-02 -1.562657045e-02 -1.562657045e-02 -9.978991346e-02 -9.978991346e-02 3.38 -5.742795234e-02 -5.742795234e-02 -7.657060312e-02 -7.657060312e-02 -3.828530156e-02 -3.828530156e-02 -1.327909567e-01 -1.327909567e-01 3.40 -8.823468093e-02 -8.823468093e-02 -1.176462412e-01 -1.176462412e-01 -5.882312062e-02 -5.882312062e-02 -1.629758196e-01 -1.629758196e-01 3.42 -1.160889854e-01 -1.160889854e-01 -1.547853139e-01 -1.547853139e-01 -7.739265695e-02 -7.739265695e-02 -1.906115975e-01 -1.906115975e-01 3.44 -1.412047337e-01 -1.412047337e-01 -1.882729782e-01 -1.882729782e-01 -9.413648911e-02 -9.413648911e-02 -2.159195957e-01 -2.159195957e-01 3.46 -1.637816728e-01 -1.637816728e-01 -2.183755638e-01 -2.183755638e-01 -1.091877819e-01 -1.091877819e-01 -2.390775120e-01 -2.390775120e-01 3.48 -1.840063256e-01 -1.840063256e-01 -2.453417674e-01 -2.453417674e-01 -1.226708837e-01 -1.226708837e-01 -2.602239036e-01 -2.602239036e-01 3.50 -2.020528307e-01 -2.020528307e-01 -2.694037743e-01 -2.694037743e-01 -1.347018872e-01 -1.347018872e-01 -2.794696922e-01 -2.794696922e-01 3.52 -2.180837309e-01 -2.180837309e-01 -2.907783078e-01 -2.907783078e-01 -1.453891539e-01 -1.453891539e-01 -2.969309533e-01 -2.969309533e-01 3.54 -2.322507118e-01 -2.322507118e-01 -3.096676157e-01 -3.096676157e-01 -1.548338078e-01 -1.548338078e-01 -3.128017435e-01 -3.128017435e-01 3.56 -2.446952955e-01 -2.446952955e-01 -3.262603941e-01 -3.262603941e-01 -1.631301970e-01 -1.631301970e-01 -3.273960887e-01 -3.273960887e-01 3.58 -2.555494884e-01 -2.555494884e-01 -3.407326512e-01 -3.407326512e-01 -1.703663256e-01 -1.703663256e-01 -3.406892047e-01 -3.406892047e-01 3.60 -2.649363910e-01 -2.649363910e-01 -3.532485214e-01 -3.532485214e-01 -1.766242607e-01 -1.766242607e-01 -3.532477314e-01 -3.532477314e-01 3.62 -2.729707696e-01 -2.729707696e-01 -3.639610261e-01 -3.639610261e-01 -1.819805131e-01 -1.819805131e-01 -3.639610261e-01 -3.639610261e-01 3.64 -2.797595891e-01 -2.797595891e-01 -3.730127855e-01 -3.730127855e-01 -1.865063927e-01 -1.865063927e-01 -3.730127855e-01 -3.730127855e-01 3.66 -2.854025170e-01 -2.854025170e-01 -3.805366893e-01 -3.805366893e-01 -1.902683447e-01 -1.902683447e-01 -3.805366893e-01 -3.805366893e-01 3.68 -2.899923913e-01 -2.899923913e-01 -3.866565217e-01 -3.866565217e-01 -1.933282608e-01 -1.933282608e-01 -3.866565217e-01 -3.866565217e-01 3.70 -2.936156628e-01 -2.936156628e-01 -3.914875503e-01 -3.914875503e-01 -1.957437752e-01 -1.957437752e-01 -3.914875503e-01 -3.914875503e-01 3.72 -2.963528063e-01 -2.963528063e-01 -3.951370751e-01 -3.951370751e-01 -1.975685376e-01 -1.975685376e-01 -3.951370751e-01 -3.951370751e-01 3.74 -2.982787102e-01 -2.982787102e-01 -3.977049470e-01 -3.977049470e-01 -1.988524735e-01 -1.988524735e-01 -3.977049470e-01 -3.977049470e-01 3.76 -2.994630358e-01 -2.994630358e-01 -3.992840478e-01 -3.992840478e-01 -1.996420239e-01 -1.996420239e-01 -3.992840478e-01 -3.992840478e-01 3.78 -2.999705596e-01 -2.999705596e-01 -3.999607461e-01 -3.999607461e-01 -1.999803730e-01 -1.999803730e-01 -3.999607461e-01 -3.999607461e-01 3.80 -2.998614903e-01 -2.998614903e-01 -3.998153204e-01 -3.998153204e-01 -1.999076602e-01 -1.999076602e-01 -3.998153204e-01 -3.998153204e-01 3.82 -2.991917685e-01 -2.991917685e-01 -3.989223579e-01 -3.989223579e-01 -1.994611790e-01 -1.994611790e-01 -3.989223579e-01 -3.989223579e-01 3.84 -2.980133435e-01 -2.980133435e-01 -3.973511247e-01 -3.973511247e-01 -1.986755624e-01 -1.986755624e-01 -3.973511247e-01 -3.973511247e-01 3.86 -2.963744387e-01 -2.963744387e-01 -3.951659182e-01 -3.951659182e-01 -1.975829591e-01 -1.975829591e-01 -3.951659182e-01 -3.951659182e-01 3.88 -2.943197939e-01 -2.943197939e-01 -3.924263918e-01 -3.924263918e-01 -1.962131959e-01 -1.962131959e-01 -3.924263918e-01 -3.924263918e-01 3.90 -2.918908957e-01 -2.918908957e-01 -3.891878609e-01 -3.891878609e-01 -1.945939305e-01 -1.945939305e-01 -3.891878609e-01 -3.891878609e-01 3.92 -2.891261934e-01 -2.891261934e-01 -3.855015912e-01 -3.855015912e-01 -1.927507956e-01 -1.927507956e-01 -3.855015912e-01 -3.855015912e-01 3.94 -2.860612995e-01 -2.860612995e-01 -3.814150660e-01 -3.814150660e-01 -1.907075330e-01 -1.907075330e-01 -3.814150660e-01 -3.814150660e-01 3.96 -2.827291790e-01 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