# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2006--Bere-A-Serra-A--Ga-N # implementation = SW_BereSerra_2006_GaN__MO_861114678890_000 # composition = GaN # 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 1.210707749e+04 1.210707749e+04 nan nan 0.62 nan nan nan nan 9.909127676e+03 9.909127676e+03 nan nan 0.64 nan nan nan nan 8.173411198e+03 8.173411198e+03 nan nan 0.66 nan nan nan nan 6.780963635e+03 6.780963635e+03 nan nan 0.68 nan nan nan nan 5.654153435e+03 5.654153435e+03 nan nan 0.70 1.131433978e+04 1.131433978e+04 nan nan 4.735054468e+03 4.735054468e+03 nan nan 0.72 9.490360850e+03 9.490360850e+03 nan nan 3.978374130e+03 3.978374130e+03 nan nan 0.74 7.968699217e+03 7.968699217e+03 nan nan 3.353704025e+03 3.353704025e+03 nan nan 0.76 6.713529846e+03 6.713529846e+03 1.137323279e+04 1.137323279e+04 2.837383753e+03 2.837383753e+03 1.278140845e+04 1.278140845e+04 0.78 5.685290930e+03 5.685290930e+03 9.668342480e+03 9.668342480e+03 2.410440135e+03 2.410440135e+03 1.093649029e+04 1.093649029e+04 0.80 4.842401295e+03 4.842401295e+03 8.277734727e+03 8.277734727e+03 2.058112499e+03 2.058112499e+03 9.375471652e+03 9.375471653e+03 0.82 4.150011247e+03 4.150011247e+03 7.139590657e+03 7.139590657e+03 1.766507701e+03 1.766507701e+03 8.054644381e+03 8.054644381e+03 0.84 3.580086964e+03 3.580086964e+03 6.189515048e+03 6.189515048e+03 1.521238517e+03 1.521238517e+03 6.937339326e+03 6.937339326e+03 0.86 3.107158745e+03 3.107158745e+03 5.379592036e+03 5.379592036e+03 1.311473260e+03 1.311473261e+03 5.990293023e+03 5.990293023e+03 0.88 2.711109876e+03 2.711109876e+03 4.686119995e+03 4.686119995e+03 1.132063574e+03 1.132063574e+03 5.185078012e+03 5.185078012e+03 0.90 2.377874204e+03 2.377874204e+03 4.093836505e+03 4.093836505e+03 9.797940266e+02 9.797940266e+02 4.498739337e+03 4.498739337e+03 0.92 2.095660616e+03 2.095660616e+03 3.586419606e+03 3.586419606e+03 8.507868423e+02 8.507868423e+02 3.911446381e+03 3.911446381e+03 0.94 1.852671557e+03 1.852671557e+03 3.146786333e+03 3.146786333e+03 7.403794328e+02 7.403794328e+02 3.406389490e+03 3.406389490e+03 0.96 1.637928265e+03 1.637928265e+03 2.759840134e+03 2.759840134e+03 6.442301858e+02 6.442301858e+02 2.971649722e+03 2.971649722e+03 0.98 1.444228774e+03 1.444228774e+03 2.416694669e+03 2.416694669e+03 5.597391402e+02 5.597391402e+02 2.599062894e+03 2.599062894e+03 1.00 1.268681798e+03 1.268681798e+03 2.114469882e+03 2.114469882e+03 4.859571476e+02 4.859571476e+02 2.281666876e+03 2.281666876e+03 1.02 1.110175958e+03 1.110175958e+03 1.851440045e+03 1.851440045e+03 4.222549478e+02 4.222549478e+02 2.011834355e+03 2.011834355e+03 1.04 9.680373200e+02 9.680373200e+02 1.625046404e+03 1.625046404e+03 3.677985202e+02 3.677985202e+02 1.781165820e+03 1.781165820e+03 1.06 8.415039082e+02 8.415039082e+02 1.431700665e+03 1.431700665e+03 3.215039617e+02 3.215039617e+02 1.581580037e+03 1.581580037e+03 1.08 7.296333489e+02 7.296333489e+02 1.266829528e+03 1.266829528e+03 2.820623525e+02 2.820623525e+02 1.406550122e+03 1.406550122e+03 1.10 6.314253620e+02 6.314253620e+02 1.125194365e+03 1.125194365e+03 2.480466902e+02 2.480466902e+02 1.251462168e+03 1.251462168e+03 1.12 5.459801435e+02 5.459801435e+02 1.001579769e+03 1.001579769e+03 2.181232829e+02 2.181232829e+02 1.113410177e+03 1.113410177e+03 1.14 4.725298026e+02 4.725298026e+02 8.916781507e+02 8.916781507e+02 1.912998428e+02 1.912998428e+02 9.907236568e+02 9.907236568e+02 1.16 4.102744637e+02 4.102744637e+02 7.927014549e+02 7.927014549e+02 1.670431903e+02 1.670431903e+02 8.820589564e+02 8.820589564e+02 1.18 3.582267230e+02 3.582267230e+02 7.032263713e+02 7.032263713e+02 1.451638353e+02 1.451638353e+02 7.860734590e+02 7.860734590e+02 1.20 3.151680307e+02 3.151680307e+02 6.223897927e+02 6.223897927e+02 1.255776911e+02 1.255776911e+02 7.014271401e+02 7.014271401e+02 1.22 2.796537585e+02 2.796537585e+02 5.494995776e+02 5.494995776e+02 1.081897320e+02 1.081897320e+02 6.267198583e+02 6.267198583e+02 1.24 2.500651174e+02 2.500651174e+02 4.840613648e+02 4.840613648e+02 9.288121882e+01 9.288121882e+01 5.605067634e+02 5.605067634e+02 1.26 2.247520023e+02 2.247520023e+02 4.257223352e+02 4.257223352e+02 7.950915376e+01 7.950915376e+01 5.014659797e+02 5.014659797e+02 1.28 2.022944389e+02 2.022944389e+02 3.741281046e+02 3.741281046e+02 6.790835884e+01 6.790835884e+01 4.485287077e+02 4.485287077e+02 1.30 1.817885417e+02 1.817885417e+02 3.288564575e+02 3.288564575e+02 5.789740033e+01 5.789740033e+01 4.008456074e+02 4.008456074e+02 1.32 1.628915855e+02 1.628915855e+02 2.894287544e+02 2.894287544e+02 4.928959412e+01 4.928959412e+01 3.577361439e+02 3.577361439e+02 1.34 1.455380332e+02 1.455380332e+02 2.553449252e+02 2.553449252e+02 4.190875855e+01 4.190875855e+01 3.187150908e+02 3.187150908e+02 1.36 1.297007091e+02 1.297007091e+02 2.261214917e+02 2.261214917e+02 3.560422092e+01 3.560422092e+01 2.834958983e+02 2.834958983e+02 1.38 1.153445183e+02 1.153445183e+02 2.013022043e+02 2.013022043e+02 3.025274825e+01 3.025274825e+01 2.519082089e+02 2.519082089e+02 1.40 1.024236787e+02 1.024236787e+02 1.804203223e+02 1.804203223e+02 2.574134875e+01 2.574134875e+01 2.238020035e+02 2.238020035e+02 1.42 9.088009083e+01 9.088009083e+01 1.629503523e+02 1.629503523e+02 2.194896314e+01 2.194896314e+01 1.990052570e+02 1.990052570e+02 1.44 8.064196378e+01 8.064196378e+01 1.482972243e+02 1.482972243e+02 1.874343906e+01 1.874343906e+01 1.773122043e+02 1.773122043e+02 1.46 7.162290126e+01 7.162290126e+01 1.358233790e+02 1.358233790e+02 1.598954873e+01 1.598954873e+01 1.584836770e+02 1.584836770e+02 1.48 6.372182615e+01 6.372182615e+01 1.249109041e+02 1.249109041e+02 1.356420140e+01 1.356420140e+01 1.422514682e+02 1.422514682e+02 1.50 5.682438622e+01 5.682438622e+01 1.150522842e+02 1.150522842e+02 1.137538440e+01 1.137538440e+01 1.283250452e+02 1.283250452e+02 1.52 5.080671614e+01 5.080671614e+01 1.059260958e+02 1.059260958e+02 9.373662035e+00 9.373662035e+00 1.163986251e+02 1.163986251e+02 1.54 4.554217294e+01 4.554217294e+01 9.738739792e+01 9.738739792e+01 7.542799305e+00 7.542799305e+00 1.061559286e+02 1.061559286e+02 1.56 4.091008427e+01 4.091008427e+01 8.937810901e+01 8.937810901e+01 5.877193230e+00 5.877193230e+00 9.727491669e+01 9.727491669e+01 1.58 3.680249971e+01 3.680249971e+01 8.186478000e+01 8.186478000e+01 4.370991130e+00 4.370991130e+00 8.944238085e+01 8.944238085e+01 1.60 3.312407060e+01 3.312407060e+01 7.482805084e+01 7.482805084e+01 3.017920290e+00 3.017920290e+00 8.238264377e+01 8.238264377e+01 1.62 2.978782549e+01 2.978782549e+01 6.825799486e+01 6.825799486e+01 1.811460282e+00 1.811460282e+00 7.589016780e+01 7.589016780e+01 1.64 2.671720250e+01 2.671720250e+01 6.214736885e+01 6.214736885e+01 7.447667459e-01 7.447667459e-01 6.984659602e+01 6.984659602e+01 1.66 2.385503700e+01 2.385503700e+01 5.648789645e+01 5.648789645e+01 -1.893973101e-01 -1.893973101e-01 6.420339660e+01 6.420339660e+01 1.68 2.116947974e+01 2.116947974e+01 5.126927222e+01 5.126927222e+01 -9.987163128e-01 -9.987163128e-01 5.894009553e+01 5.894009553e+01 1.70 1.864890651e+01 1.864890651e+01 4.647865227e+01 4.647865227e+01 -1.691361170e+00 -1.691361170e+00 5.403804057e+01 5.403804057e+01 1.72 1.628961257e+01 1.628961257e+01 4.210015244e+01 4.210015244e+01 -2.276010053e+00 -2.276010053e+00 4.947617331e+01 4.947617331e+01 1.74 1.408858511e+01 1.408858511e+01 3.811437437e+01 3.811437437e+01 -2.761847148e+00 -2.761847148e+00 4.523132418e+01 4.523132418e+01 1.76 1.204265485e+01 1.204265485e+01 3.449801336e+01 3.449801336e+01 -3.158533270e+00 -3.158533270e+00 4.127886117e+01 4.127886117e+01 1.78 1.014854711e+01 1.014854711e+01 3.122363327e+01 3.122363327e+01 -3.476138325e+00 -3.476138325e+00 3.759381426e+01 3.759381426e+01 1.80 8.402821867e+00 8.402821867e+00 2.825973474e+01 2.825973474e+01 -3.725020030e+00 -3.725020030e+00 3.415247288e+01 3.415247288e+01 1.82 6.801811692e+00 6.801811692e+00 2.557128605e+01 2.557128605e+01 -3.915627102e+00 -3.915627102e+00 3.093422861e+01 3.093422861e+01 1.84 5.341563938e+00 5.341563938e+00 2.312091004e+01 2.312091004e+01 -4.058201950e+00 -4.058201950e+00 2.792310769e+01 2.792310769e+01 1.86 4.017788076e+00 4.017788076e+00 2.087088233e+01 2.087088233e+01 -4.162365748e+00 -4.162365748e+00 2.510819234e+01 2.510819234e+01 1.88 2.825809376e+00 2.825809376e+00 1.878592081e+01 1.878592081e+01 -4.236600617e+00 -4.236600617e+00 2.248241119e+01 2.248241119e+01 1.90 1.760530320e+00 1.760530320e+00 1.683635809e+01 1.683635809e+01 -4.287711862e+00 -4.287711862e+00 2.004027596e+01 2.004027596e+01 1.92 8.164014139e-01 8.164014139e-01 1.500072524e+01 1.500072524e+01 -4.320450616e+00 -4.320450616e+00 1.777608914e+01 1.777608914e+01 1.94 -1.259669866e-02 -1.259669866e-02 1.326641866e+01 1.326641866e+01 -4.337540377e+00 -4.337540377e+00 1.568331737e+01 1.568331737e+01 1.96 -7.329576308e-01 -7.329576308e-01 1.162777070e+01 1.162777070e+01 -4.340241777e+00 -4.340241777e+00 1.375450079e+01 1.375450079e+01 1.98 -1.351637652e+00 -1.351637652e+00 1.008269787e+01 1.008269787e+01 -4.329219159e+00 -4.329219159e+00 1.198125466e+01 1.198125466e+01 2.00 -1.876025224e+00 -1.876025224e+00 8.630160064e+00 8.630160064e+00 -4.305139463e+00 -4.305139463e+00 1.035434030e+01 1.035434030e+01 2.02 -2.313888344e+00 -2.313888344e+00 7.269224116e+00 7.269224116e+00 -4.268749683e+00 -4.268749683e+00 8.863831726e+00 8.863831726e+00 2.04 -2.673295827e+00 -2.673295827e+00 5.998934719e+00 5.998934719e+00 -4.220785524e+00 -4.220785524e+00 7.499400055e+00 7.499400055e+00 2.06 -2.962508138e+00 -2.962508138e+00 4.818298924e+00 4.818298924e+00 -4.161948187e+00 -4.161948187e+00 6.250725736e+00 6.250725736e+00 2.08 -3.189833141e+00 -3.189833141e+00 3.726261907e+00 3.726261907e+00 -4.092907602e+00 -4.092907602e+00 5.108019517e+00 5.108019517e+00 2.10 -3.363442828e+00 -3.363442828e+00 2.721681897e+00 2.721681897e+00 -4.014306768e+00 -4.014306768e+00 4.062581308e+00 4.062581308e+00 2.12 -3.491149919e+00 -3.491149919e+00 1.803305339e+00 1.803305339e+00 -3.926765889e+00 -3.926765889e+00 3.107257172e+00 3.107257172e+00 2.14 -3.580150069e+00 -3.580150069e+00 9.697423990e-01 9.697423990e-01 -3.830886334e+00 -3.830886334e+00 2.236605920e+00 2.236605920e+00 2.16 -3.636748537e+00 -3.636748537e+00 2.194429542e-01 2.194429542e-01 -3.727254445e+00 -3.727254445e+00 1.446640097e+00 1.446640097e+00 2.18 -3.666110745e+00 -3.666110745e+00 -4.493267062e-01 -4.493267062e-01 -3.616445218e+00 -3.616445218e+00 7.342303212e-01 7.342303212e-01 2.20 -3.672100851e+00 -3.672100851e+00 -1.038506211e+00 -1.038506211e+00 -3.499025865e+00 -3.499025865e+00 9.652475190e-02 9.652475190e-02 2.22 -3.657288149e+00 -3.657288149e+00 -1.550262120e+00 -1.550262120e+00 -3.375559288e+00 -3.375559288e+00 -4.693238799e-01 -4.693238799e-01 2.24 -3.623180933e+00 -3.623180933e+00 -1.987007210e+00 -1.987007210e+00 -3.246607458e+00 -3.246607458e+00 -9.661782306e-01 -9.661782306e-01 2.26 -3.570662627e+00 -3.570662627e+00 -2.351417535e+00 -2.351417535e+00 -3.112734713e+00 -3.112734713e+00 -1.396860872e+00 -1.396860872e+00 2.28 -3.500469970e+00 -3.500469970e+00 -2.646446696e+00 -2.646446696e+00 -2.974510970e+00 -2.974510970e+00 -1.764112044e+00 -1.764112044e+00 2.30 -3.413486356e+00 -3.413486356e+00 -2.875336665e+00 -2.875336665e+00 -2.832514842e+00 -2.832514842e+00 -2.070581016e+00 -2.070581016e+00 2.32 -3.310773731e+00 -3.310773731e+00 -3.041624427e+00 -3.041624427e+00 -2.687336639e+00 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