# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2006--Bere-A-Serra-A--Ga-N # implementation = 2006--Bere-A--Ga-N--LAMMPS--ipr1 # 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 1.210707742e+04 1.210707742e+04 nan nan 0.62 nan nan nan nan 9.909127624e+03 9.909127624e+03 nan nan 0.64 nan nan nan nan 8.173411154e+03 8.173411154e+03 nan nan 0.66 nan nan nan nan 6.780963599e+03 6.780963598e+03 nan nan 0.68 nan nan nan nan 5.654153405e+03 5.654153405e+03 nan nan 0.70 1.131433972e+04 1.131433972e+04 nan nan 4.735054443e+03 4.735054443e+03 nan nan 0.72 9.490360797e+03 9.490360797e+03 nan nan 3.978374109e+03 3.978374109e+03 nan nan 0.74 7.968699174e+03 7.968699174e+03 nan nan 3.353704007e+03 3.353704007e+03 nan nan 0.76 6.713529809e+03 6.713529809e+03 1.137323273e+04 1.137323273e+04 2.837383738e+03 2.837383738e+03 1.278140838e+04 1.278140838e+04 0.78 5.685290900e+03 5.685290900e+03 9.668342428e+03 9.668342427e+03 2.410440122e+03 2.410440122e+03 1.093649023e+04 1.093649023e+04 0.80 4.842401269e+03 4.842401269e+03 8.277734681e+03 8.277734682e+03 2.058112488e+03 2.058112488e+03 9.375471601e+03 9.375471601e+03 0.82 4.150011224e+03 4.150011224e+03 7.139590618e+03 7.139590618e+03 1.766507691e+03 1.766507691e+03 8.054644337e+03 8.054644337e+03 0.84 3.580086944e+03 3.580086944e+03 6.189515014e+03 6.189515014e+03 1.521238508e+03 1.521238508e+03 6.937339288e+03 6.937339288e+03 0.86 3.107158728e+03 3.107158728e+03 5.379592006e+03 5.379592006e+03 1.311473253e+03 1.311473253e+03 5.990292990e+03 5.990292990e+03 0.88 2.711109861e+03 2.711109861e+03 4.686119970e+03 4.686119970e+03 1.132063568e+03 1.132063568e+03 5.185077983e+03 5.185077983e+03 0.90 2.377874191e+03 2.377874191e+03 4.093836482e+03 4.093836482e+03 9.797940213e+02 9.797940213e+02 4.498739313e+03 4.498739313e+03 0.92 2.095660604e+03 2.095660604e+03 3.586419586e+03 3.586419586e+03 8.507868377e+02 8.507868377e+02 3.911446360e+03 3.911446360e+03 0.94 1.852671547e+03 1.852671547e+03 3.146786316e+03 3.146786316e+03 7.403794287e+02 7.403794287e+02 3.406389471e+03 3.406389471e+03 0.96 1.637928256e+03 1.637928256e+03 2.759840118e+03 2.759840118e+03 6.442301823e+02 6.442301823e+02 2.971649706e+03 2.971649706e+03 0.98 1.444228766e+03 1.444228766e+03 2.416694655e+03 2.416694655e+03 5.597391371e+02 5.597391371e+02 2.599062880e+03 2.599062880e+03 1.00 1.268681791e+03 1.268681791e+03 2.114469870e+03 2.114469870e+03 4.859571449e+02 4.859571449e+02 2.281666864e+03 2.281666864e+03 1.02 1.110175951e+03 1.110175951e+03 1.851440035e+03 1.851440035e+03 4.222549454e+02 4.222549454e+02 2.011834344e+03 2.011834344e+03 1.04 9.680373145e+02 9.680373145e+02 1.625046395e+03 1.625046395e+03 3.677985181e+02 3.677985181e+02 1.781165810e+03 1.781165810e+03 1.06 8.415039035e+02 8.415039035e+02 1.431700657e+03 1.431700657e+03 3.215039599e+02 3.215039599e+02 1.581580028e+03 1.581580028e+03 1.08 7.296333447e+02 7.296333447e+02 1.266829521e+03 1.266829521e+03 2.820623509e+02 2.820623509e+02 1.406550114e+03 1.406550114e+03 1.10 6.314253584e+02 6.314253584e+02 1.125194359e+03 1.125194359e+03 2.480466888e+02 2.480466888e+02 1.251462161e+03 1.251462161e+03 1.12 5.459801403e+02 5.459801403e+02 1.001579763e+03 1.001579763e+03 2.181232816e+02 2.181232816e+02 1.113410171e+03 1.113410171e+03 1.14 4.725297999e+02 4.725297999e+02 8.916781457e+02 8.916781457e+02 1.912998417e+02 1.912998417e+02 9.907236512e+02 9.907236512e+02 1.16 4.102744612e+02 4.102744612e+02 7.927014504e+02 7.927014504e+02 1.670431894e+02 1.670431894e+02 8.820589514e+02 8.820589514e+02 1.18 3.582267209e+02 3.582267209e+02 7.032263673e+02 7.032263673e+02 1.451638345e+02 1.451638345e+02 7.860734545e+02 7.860734545e+02 1.20 3.151680288e+02 3.151680288e+02 6.223897891e+02 6.223897891e+02 1.255776904e+02 1.255776904e+02 7.014271361e+02 7.014271361e+02 1.22 2.796537568e+02 2.796537568e+02 5.494995744e+02 5.494995744e+02 1.081897314e+02 1.081897314e+02 6.267198547e+02 6.267198547e+02 1.24 2.500651159e+02 2.500651159e+02 4.840613619e+02 4.840613619e+02 9.288121828e+01 9.288121828e+01 5.605067602e+02 5.605067602e+02 1.26 2.247520010e+02 2.247520010e+02 4.257223327e+02 4.257223327e+02 7.950915329e+01 7.950915329e+01 5.014659768e+02 5.014659768e+02 1.28 2.022944377e+02 2.022944377e+02 3.741281024e+02 3.741281024e+02 6.790835842e+01 6.790835842e+01 4.485287051e+02 4.485287051e+02 1.30 1.817885405e+02 1.817885405e+02 3.288564555e+02 3.288564555e+02 5.789739996e+01 5.789739996e+01 4.008456050e+02 4.008456050e+02 1.32 1.628915845e+02 1.628915845e+02 2.894287526e+02 2.894287526e+02 4.928959380e+01 4.928959380e+01 3.577361418e+02 3.577361418e+02 1.34 1.455380323e+02 1.455380323e+02 2.553449236e+02 2.553449236e+02 4.190875826e+01 4.190875826e+01 3.187150889e+02 3.187150889e+02 1.36 1.297007083e+02 1.297007083e+02 2.261214902e+02 2.261214902e+02 3.560422066e+01 3.560422066e+01 2.834958966e+02 2.834958966e+02 1.38 1.153445176e+02 1.153445176e+02 2.013022030e+02 2.013022030e+02 3.025274802e+01 3.025274802e+01 2.519082074e+02 2.519082074e+02 1.40 1.024236780e+02 1.024236780e+02 1.804203211e+02 1.804203211e+02 2.574134854e+01 2.574134854e+01 2.238020021e+02 2.238020021e+02 1.42 9.088009025e+01 9.088009025e+01 1.629503512e+02 1.629503512e+02 2.194896296e+01 2.194896296e+01 1.990052558e+02 1.990052558e+02 1.44 8.064196325e+01 8.064196325e+01 1.482972233e+02 1.482972233e+02 1.874343889e+01 1.874343889e+01 1.773122031e+02 1.773122031e+02 1.46 7.162290078e+01 7.162290078e+01 1.358233781e+02 1.358233781e+02 1.598954858e+01 1.598954858e+01 1.584836760e+02 1.584836760e+02 1.48 6.372182571e+01 6.372182571e+01 1.249109033e+02 1.249109033e+02 1.356420127e+01 1.356420127e+01 1.422514673e+02 1.422514673e+02 1.50 5.682438583e+01 5.682438583e+01 1.150522834e+02 1.150522834e+02 1.137538428e+01 1.137538428e+01 1.283250444e+02 1.283250444e+02 1.52 5.080671577e+01 5.080671577e+01 1.059260951e+02 1.059260951e+02 9.373661929e+00 9.373661929e+00 1.163986243e+02 1.163986243e+02 1.54 4.554217261e+01 4.554217261e+01 9.738739724e+01 9.738739724e+01 7.542799212e+00 7.542799212e+00 1.061559279e+02 1.061559279e+02 1.56 4.091008396e+01 4.091008396e+01 8.937810839e+01 8.937810839e+01 5.877193149e+00 5.877193149e+00 9.727491606e+01 9.727491606e+01 1.58 3.680249943e+01 3.680249943e+01 8.186477943e+01 8.186477943e+01 4.370991060e+00 4.370991060e+00 8.944238027e+01 8.944238027e+01 1.60 3.312407033e+01 3.312407033e+01 7.482805032e+01 7.482805032e+01 3.017920230e+00 3.017920230e+00 8.238264323e+01 8.238264323e+01 1.62 2.978782524e+01 2.978782524e+01 6.825799439e+01 6.825799439e+01 1.811460232e+00 1.811460232e+00 7.589016730e+01 7.589016730e+01 1.64 2.671720228e+01 2.671720228e+01 6.214736842e+01 6.214736842e+01 7.447667046e-01 7.447667046e-01 6.984659556e+01 6.984659556e+01 1.66 2.385503680e+01 2.385503680e+01 5.648789606e+01 5.648789606e+01 -1.893973438e-01 -1.893973438e-01 6.420339617e+01 6.420339617e+01 1.68 2.116947955e+01 2.116947955e+01 5.126927186e+01 5.126927186e+01 -9.987163397e-01 -9.987163397e-01 5.894009513e+01 5.894009513e+01 1.70 1.864890634e+01 1.864890634e+01 4.647865195e+01 4.647865195e+01 -1.691361191e+00 -1.691361191e+00 5.403804021e+01 5.403804021e+01 1.72 1.628961242e+01 1.628961242e+01 4.210015214e+01 4.210015214e+01 -2.276010069e+00 -2.276010069e+00 4.947617298e+01 4.947617298e+01 1.74 1.408858498e+01 1.408858498e+01 3.811437410e+01 3.811437410e+01 -2.761847159e+00 -2.761847159e+00 4.523132387e+01 4.523132387e+01 1.76 1.204265473e+01 1.204265473e+01 3.449801312e+01 3.449801312e+01 -3.158533278e+00 -3.158533278e+00 4.127886089e+01 4.127886089e+01 1.78 1.014854701e+01 1.014854701e+01 3.122363304e+01 3.122363304e+01 -3.476138331e+00 -3.476138331e+00 3.759381400e+01 3.759381400e+01 1.80 8.402821773e+00 8.402821773e+00 2.825973453e+01 2.825973453e+01 -3.725020033e+00 -3.725020033e+00 3.415247264e+01 3.415247264e+01 1.82 6.801811610e+00 6.801811610e+00 2.557128586e+01 2.557128586e+01 -3.915627104e+00 -3.915627104e+00 3.093422840e+01 3.093422840e+01 1.84 5.341563867e+00 5.341563867e+00 2.312090986e+01 2.312090986e+01 -4.058201951e+00 -4.058201951e+00 2.792310749e+01 2.792310749e+01 1.86 4.017788016e+00 4.017788016e+00 2.087088217e+01 2.087088217e+01 -4.162365748e+00 -4.162365748e+00 2.510819215e+01 2.510819215e+01 1.88 2.825809325e+00 2.825809325e+00 1.878592066e+01 1.878592066e+01 -4.236600617e+00 -4.236600617e+00 2.248241102e+01 2.248241102e+01 1.90 1.760530277e+00 1.760530277e+00 1.683635796e+01 1.683635796e+01 -4.287711862e+00 -4.287711862e+00 2.004027581e+01 2.004027581e+01 1.92 8.164013788e-01 8.164013788e-01 1.500072511e+01 1.500072511e+01 -4.320450616e+00 -4.320450616e+00 1.777608900e+01 1.777608900e+01 1.94 -1.259672705e-02 -1.259672705e-02 1.326641854e+01 1.326641854e+01 -4.337540377e+00 -4.337540377e+00 1.568331725e+01 1.568331725e+01 1.96 -7.329576534e-01 -7.329576534e-01 1.162777059e+01 1.162777059e+01 -4.340241777e+00 -4.340241777e+00 1.375450067e+01 1.375450067e+01 1.98 -1.351637670e+00 -1.351637670e+00 1.008269777e+01 1.008269777e+01 -4.329219159e+00 -4.329219159e+00 1.198125455e+01 1.198125455e+01 2.00 -1.876025238e+00 -1.876025238e+00 8.630159971e+00 8.630159971e+00 -4.305139463e+00 -4.305139463e+00 1.035434021e+01 1.035434021e+01 2.02 -2.313888354e+00 -2.313888354e+00 7.269224031e+00 7.269224031e+00 -4.268749683e+00 -4.268749683e+00 8.863831641e+00 8.863831641e+00 2.04 -2.673295834e+00 -2.673295834e+00 5.998934642e+00 5.998934642e+00 -4.220785524e+00 -4.220785524e+00 7.499399978e+00 7.499399978e+00 2.06 -2.962508143e+00 -2.962508143e+00 4.818298855e+00 4.818298855e+00 -4.161948187e+00 -4.161948187e+00 6.250725666e+00 6.250725666e+00 2.08 -3.189833144e+00 -3.189833144e+00 3.726261844e+00 3.726261844e+00 -4.092907602e+00 -4.092907602e+00 5.108019453e+00 5.108019453e+00 2.10 -3.363442830e+00 -3.363442830e+00 2.721681841e+00 2.721681841e+00 -4.014306768e+00 -4.014306768e+00 4.062581250e+00 4.062581250e+00 2.12 -3.491149920e+00 -3.491149920e+00 1.803305289e+00 1.803305289e+00 -3.926765889e+00 -3.926765889e+00 3.107257119e+00 3.107257119e+00 2.14 -3.580150069e+00 -3.580150069e+00 9.697423546e-01 9.697423546e-01 -3.830886334e+00 -3.830886334e+00 2.236605871e+00 2.236605871e+00 2.16 -3.636748537e+00 -3.636748537e+00 2.194429151e-01 2.194429151e-01 -3.727254445e+00 -3.727254445e+00 1.446640053e+00 1.446640053e+00 2.18 -3.666110745e+00 -3.666110745e+00 -4.493267405e-01 -4.493267405e-01 -3.616445218e+00 -3.616445218e+00 7.342302816e-01 7.342302816e-01 2.20 -3.672100851e+00 -3.672100851e+00 -1.038506241e+00 -1.038506241e+00 -3.499025865e+00 -3.499025865e+00 9.652471612e-02 9.652471612e-02 2.22 -3.657288149e+00 -3.657288149e+00 -1.550262146e+00 -1.550262146e+00 -3.375559288e+00 -3.375559288e+00 -4.693239121e-01 -4.693239121e-01 2.24 -3.623180933e+00 -3.623180933e+00 -1.987007232e+00 -1.987007232e+00 -3.246607458e+00 -3.246607458e+00 -9.661782594e-01 -9.661782594e-01 2.26 -3.570662627e+00 -3.570662627e+00 -2.351417554e+00 -2.351417554e+00 -3.112734713e+00 -3.112734713e+00 -1.396860897e+00 -1.396860897e+00 2.28 -3.500469970e+00 -3.500469970e+00 -2.646446712e+00 -2.646446712e+00 -2.974510970e+00 -2.974510970e+00 -1.764112067e+00 -1.764112067e+00 2.30 -3.413486356e+00 -3.413486356e+00 -2.875336678e+00 -2.875336678e+00 -2.832514842e+00 -2.832514842e+00 -2.070581036e+00 -2.070581036e+00 2.32 -3.310773731e+00 -3.310773731e+00 -3.041624438e+00 -3.041624438e+00 -2.687336639e+00 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