# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Do-E-C-Shin-Y-H-Lee-B-J--Ga-In-N # implementation = 2009--Do-E-C--Ga-In-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 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 5.932989044e+02 5.932989044e+02 nan nan 0.68 nan nan nan nan 5.452620278e+02 5.452620278e+02 nan nan 0.70 nan nan nan nan 5.008900261e+02 5.008900261e+02 nan nan 0.72 nan nan nan nan 4.599137854e+02 4.599137854e+02 nan nan 0.74 nan nan nan nan 4.220834338e+02 4.220834338e+02 nan nan 0.76 nan nan nan nan 3.871669903e+02 3.871669903e+02 nan nan 0.78 6.546004451e+02 6.546004451e+02 nan nan 3.549491108e+02 3.549491108e+02 nan nan 0.80 6.025444768e+02 6.025444768e+02 nan nan 3.252299183e+02 3.252299183e+02 nan nan 0.82 5.542043398e+02 5.542043398e+02 nan nan 2.978239148e+02 2.978239148e+02 nan nan 0.84 5.093356230e+02 5.093356230e+02 7.363060975e+02 7.363060975e+02 2.725589692e+02 2.725589692e+02 nan nan 0.86 4.677133150e+02 4.677133150e+02 6.781086000e+02 6.781086000e+02 2.492753740e+02 2.492753740e+02 7.668915121e+02 7.668915121e+02 0.88 4.291291203e+02 4.291291203e+02 6.240901452e+02 6.240901452e+02 2.278249690e+02 2.278249690e+02 7.080676434e+02 7.080676434e+02 0.90 3.933890952e+02 3.933890952e+02 5.739860766e+02 5.739860766e+02 2.080703240e+02 2.080703240e+02 6.534710143e+02 6.534710143e+02 0.92 3.603116530e+02 3.603116530e+02 5.275484975e+02 5.275484975e+02 1.898839802e+02 1.898839802e+02 6.028308972e+02 6.028308972e+02 0.94 3.297259450e+02 3.297259450e+02 4.845440989e+02 4.845440989e+02 1.731477430e+02 1.731477430e+02 5.558929142e+02 5.558929142e+02 0.96 3.014706011e+02 3.014706011e+02 4.447524677e+02 4.447524677e+02 1.577520248e+02 1.577520248e+02 5.124172059e+02 5.124172059e+02 0.98 2.753927839e+02 2.753927839e+02 4.079648138e+02 4.079648138e+02 1.435952331e+02 1.435952331e+02 4.721770316e+02 4.721770316e+02 1.00 2.513475079e+02 2.513475079e+02 3.739830513e+02 3.739830513e+02 1.305832018e+02 1.305832018e+02 4.349577319e+02 4.349577319e+02 1.02 2.291971619e+02 2.291971619e+02 3.426191504e+02 3.426191504e+02 1.186286616e+02 1.186286616e+02 4.005559731e+02 4.005559731e+02 1.04 2.088111817e+02 2.088111817e+02 3.136946909e+02 3.136946909e+02 1.076507482e+02 1.076507482e+02 3.687791995e+02 3.687791995e+02 1.06 1.900658215e+02 1.900658215e+02 2.870405476e+02 2.870405476e+02 9.757454450e+01 9.757454450e+01 3.394452285e+02 3.394452285e+02 1.08 1.728439852e+02 1.728439852e+02 2.624966558e+02 2.624966558e+02 8.833065458e+01 8.833065458e+01 3.123819299e+02 3.123819299e+02 1.10 1.570350850e+02 1.570350850e+02 2.399118138e+02 2.399118138e+02 7.985480832e+01 7.985480832e+01 2.874269513e+02 2.874269513e+02 1.12 1.425349048e+02 1.425349048e+02 2.191434923e+02 2.191434923e+02 7.208749304e+01 7.208749304e+01 2.644274552e+02 2.644274552e+02 1.14 1.292454549e+02 1.292454549e+02 2.000576325e+02 2.000576325e+02 6.497361170e+01 6.497361170e+01 2.432398511e+02 2.432398511e+02 1.16 1.170748081e+02 1.170748081e+02 1.825284193e+02 1.825284193e+02 5.846216455e+01 5.846216455e+01 2.237295079e+02 2.237295079e+02 1.18 1.059369150e+02 1.059369150e+02 1.664380281e+02 1.664380281e+02 5.250595383e+01 5.250595383e+01 2.057704445e+02 2.057704445e+02 1.20 9.575139732e+01 9.575139732e+01 1.516763421e+02 1.516763421e+02 4.706130872e+01 4.706130872e+01 1.892449950e+02 1.892449950e+02 1.22 8.644332296e+01 8.644332296e+01 1.381406452e+02 1.381406452e+02 4.208783024e+01 4.208783024e+01 1.740434548e+02 1.740434548e+02 1.24 7.794296463e+01 7.794296463e+01 1.257352939e+02 1.257352939e+02 3.754815385e+01 3.754815385e+01 1.600637086e+02 1.600637086e+02 1.26 7.018554753e+01 7.018554753e+01 1.143713746e+02 1.143713746e+02 3.340772899e+01 3.340772899e+01 1.472108468e+02 1.472108468e+02 1.28 6.311098972e+01 6.311098972e+01 1.039663518e+02 1.039663518e+02 2.963461439e+01 2.963461439e+01 1.353967772e+02 1.353967772e+02 1.30 5.666363920e+01 5.666363920e+01 9.444371128e+01 9.444371128e+01 2.619928760e+01 2.619928760e+01 1.245398340e+02 1.245398340e+02 1.32 5.079201189e+01 5.079201189e+01 8.573260615e+01 8.573260615e+01 2.307446851e+01 2.307446851e+01 1.145643919e+02 1.145643919e+02 1.34 4.544853249e+01 4.544853249e+01 7.776750563e+01 7.776750563e+01 2.023495491e+01 2.023495491e+01 1.054004867e+02 1.054004867e+02 1.36 4.058928225e+01 4.058928225e+01 7.048785403e+01 7.048785403e+01 1.765747036e+01 1.765747036e+01 9.698344687e+01 9.698344687e+01 1.38 3.617375403e+01 3.617375403e+01 6.383773950e+01 6.383773950e+01 1.532052239e+01 1.532052239e+01 8.925353838e+01 8.925353838e+01 1.40 3.216461763e+01 3.216461763e+01 5.776557666e+01 5.776557666e+01 1.320427130e+01 1.320427130e+01 8.215562446e+01 8.215562446e+01 1.42 2.852749529e+01 2.852749529e+01 5.222380299e+01 5.222380299e+01 1.129040796e+01 1.129040796e+01 7.563884128e+01 7.563884128e+01 1.44 2.523074883e+01 2.523074883e+01 4.716859101e+01 4.716859101e+01 9.562040750e+00 9.562040750e+00 6.965629102e+01 6.965629102e+01 1.46 2.224527835e+01 2.224527835e+01 4.255957598e+01 4.255957598e+01 8.003590326e+00 8.003590326e+00 6.416475198e+01 6.416475198e+01 1.48 1.954433285e+01 1.954433285e+01 3.835959970e+01 3.835959970e+01 6.600692144e+00 6.600692144e+00 5.912440612e+01 5.912440612e+01 1.50 1.710333260e+01 1.710333260e+01 3.453447019e+01 3.453447019e+01 5.340105963e+00 5.340105963e+00 5.449858384e+01 5.449858384e+01 1.52 1.489970296e+01 1.489970296e+01 3.105273669e+01 3.105273669e+01 4.209631835e+00 4.209631835e+00 5.025352531e+01 5.025352531e+01 1.54 1.291271954e+01 1.291271954e+01 2.788548005e+01 2.788548005e+01 3.198032284e+00 3.198032284e+00 4.635815811e+01 4.635815811e+01 1.56 1.112336383e+01 1.112336383e+01 2.500611721e+01 2.500611721e+01 2.294959984e+00 2.294959984e+00 4.278389015e+01 4.278389015e+01 1.58 9.514189404e+00 9.514189404e+00 2.239021983e+01 2.239021983e+01 1.490890849e+00 1.490890849e+00 3.950441753e+01 3.950441753e+01 1.60 8.069197502e+00 8.069197502e+00 2.001534566e+01 2.001534566e+01 7.770618224e-01 7.770618224e-01 3.649554609e+01 3.649554609e+01 1.62 6.773722074e+00 6.773722074e+00 1.786088262e+01 1.786088262e+01 1.454133624e-01 1.454133624e-01 3.373502634e+01 3.373502634e+01 1.64 5.614323218e+00 5.614323218e+00 1.590790420e+01 1.590790420e+01 -4.114640091e-01 -4.114640091e-01 3.120240051e+01 3.120240051e+01 1.66 4.578688846e+00 4.578688846e+00 1.413903590e+01 1.413903590e+01 -9.003791476e-01 -9.003791476e-01 2.887886128e+01 2.887886128e+01 1.68 3.655543789e+00 3.655543789e+00 1.253833180e+01 1.253833180e+01 -1.327586162e+00 -1.327586162e+00 2.674712124e+01 2.674712124e+01 1.70 2.834565970e+00 2.834565970e+00 1.109116056e+01 1.109116056e+01 -1.698826897e+00 -1.698826897e+00 2.479129235e+01 2.479129235e+01 1.72 2.106309115e+00 2.106309115e+00 9.784100292e+00 9.784100292e+00 -2.019370279e+00 -2.019370279e+00 2.299677476e+01 2.299677476e+01 1.74 1.462131467e+00 1.462131467e+00 8.604841555e+00 8.604841555e+00 -2.294048793e+00 -2.294048793e+00 2.135015424e+01 2.135015424e+01 1.76 8.941302026e-01 8.941302026e-01 7.542097978e+00 7.542097978e+00 -2.527292214e+00 -2.527292214e+00 1.983910769e+01 1.983910769e+01 1.78 3.950809380e-01 3.950809380e-01 6.585523815e+00 6.585523815e+00 -2.723158892e+00 -2.723158892e+00 1.845231594e+01 1.845231594e+01 1.80 -4.161785174e-02 -4.161785174e-02 5.725638115e+00 5.725638115e+00 -2.885364661e+00 -2.885364661e+00 1.717938358e+01 1.717938358e+01 1.82 -4.219960781e-01 -4.219960781e-01 4.953754751e+00 4.953754751e+00 -3.017309644e+00 -3.017309644e+00 1.601076494e+01 1.601076494e+01 1.84 -7.515591023e-01 -7.515591023e-01 4.261918111e+00 4.261918111e+00 -3.122103015e+00 -3.122103015e+00 1.493769607e+01 1.493769607e+01 1.86 -1.035331092e+00 -1.035331092e+00 3.642843798e+00 3.642843798e+00 -3.202585942e+00 -3.202585942e+00 1.395213201e+01 1.395213201e+01 1.88 -1.277894842e+00 -1.277894842e+00 3.089864115e+00 3.089864115e+00 -3.261352786e+00 -3.261352786e+00 1.304668908e+01 1.304668908e+01 1.90 -1.483428425e+00 -1.483428425e+00 2.596877849e+00 2.596877849e+00 -3.300770716e+00 -3.300770716e+00 1.221459176e+01 1.221459176e+01 1.92 -1.655738863e+00 -1.655738863e+00 2.158304084e+00 2.158304084e+00 -3.322997849e+00 -3.322997849e+00 1.144962376e+01 1.144962376e+01 1.94 -1.798293083e+00 -1.798293083e+00 1.769039703e+00 1.769039703e+00 -3.330000000e+00 -3.330000000e+00 1.074608304e+01 1.074608304e+01 1.96 -1.914246382e+00 -1.914246382e+00 1.424420262e+00 1.424420262e+00 -3.323566189e+00 -3.323566189e+00 1.009874033e+01 1.009874033e+01 1.98 -2.006468552e+00 -2.006468552e+00 1.120184044e+00 1.120184044e+00 -3.305322940e+00 -3.305322940e+00 9.502801047e+00 9.502801047e+00 2.00 -2.077567928e+00 -2.077567928e+00 8.524389354e-01 8.524389354e-01 -3.276747513e+00 -3.276747513e+00 8.953870168e+00 8.953870168e+00 2.02 -2.129913436e+00 -2.129913436e+00 6.176320141e-01 6.176320141e-01 -3.239180106e+00 -3.239180106e+00 8.447919954e+00 8.447919954e+00 2.04 -2.165654887e+00 -2.165654887e+00 4.125215318e-01 4.125215318e-01 -3.193835133e+00 -3.193835133e+00 7.981260219e+00 7.981260219e+00 2.06 -2.186741585e+00 -2.186741585e+00 2.341511855e-01 2.341511855e-01 -3.141811623e+00 -3.141811623e+00 7.550510990e+00 7.550510990e+00 2.08 -2.194939439e+00 -2.194939439e+00 7.982642732e-02 7.982642732e-02 -3.084102825e+00 -3.084102825e+00 7.152577332e+00 7.152577332e+00 2.10 -2.191846657e+00 -2.191846657e+00 -5.290729594e-02 -5.290729594e-02 -3.021605059e+00 -3.021605059e+00 6.784626189e+00 6.784626189e+00 2.12 -2.178908174e+00 -2.178908174e+00 -1.662845640e-01 -1.662845640e-01 -2.955125885e+00 -2.955125885e+00 6.444065069e+00 6.444065069e+00 2.14 -2.157428880e+00 -2.157428880e+00 -2.623383834e-01 -2.623383834e-01 -2.885391632e+00 -2.885391632e+00 6.128522430e+00 6.128522430e+00 2.16 -2.128585771e+00 -2.128585771e+00 -3.429171008e-01 -3.429171008e-01 -2.813054333e+00 -2.813054333e+00 5.835829633e+00 5.835829633e+00 2.18 -2.093439097e+00 -2.093439097e+00 -4.096999554e-01 -4.096999554e-01 -2.738698121e+00 -2.738698121e+00 5.564004326e+00 5.564004326e+00 2.20 -2.052942587e+00 -2.052942587e+00 -4.642113612e-01 -4.642113612e-01 -2.662845113e+00 -2.662845113e+00 5.311235168e+00 5.311235168e+00 2.22 -2.007952837e+00 -2.007952837e+00 -5.078340451e-01 -5.078340451e-01 -2.585960828e+00 -2.585960828e+00 5.075867755e+00 5.075867755e+00 2.24 -1.959237910e+00 -1.959237910e+00 -5.418211029e-01 -5.418211029e-01 -2.508459178e+00 -2.508459178e+00 4.856391684e+00 4.856391684e+00 2.26 -1.907485230e+00 -1.907485230e+00 -5.673070895e-01 -5.673070895e-01 -2.430707055e+00 -2.430707055e+00 4.651428635e+00 4.651428635e+00 2.28 -1.853308815e+00 -1.853308815e+00 -5.853181928e-01 -5.853181928e-01 -2.353028545e+00 -2.353028545e+00 4.459721419e+00 4.459721419e+00 2.30 -1.797255906e+00 -1.797255906e+00 -5.967815863e-01 -5.967815863e-01 -2.275708813e+00 -2.275708813e+00 4.280123886e+00 4.280123886e+00 2.32 -1.739813039e+00 -1.739813039e+00 -6.025340104e-01 -6.025340104e-01 -2.198997659e+00 -2.198997659e+00 4.111591652e+00 4.111591652e+00 2.34 -1.681411614e+00 -1.681411614e+00 -6.033296540e-01 -6.033296540e-01 -2.123112796e+00 -2.123112796e+00 3.953173557e+00 3.953173557e+00 2.36 -1.622432988e+00 -1.622432988e+00 -5.998473865e-01 -5.998473865e-01 -2.048242845e+00 -2.048242845e+00 3.804003812e+00 3.804003812e+00 2.38 -1.563213135e+00 -1.563213135e+00 -5.926973944e-01 -5.926973944e-01 -1.974550097e+00 -1.974550097e+00 3.663294771e+00 3.663294771e+00 2.40 -1.504046922e+00 -1.504046922e+00 -5.824272700e-01 -5.824272700e-01 -1.902173035e+00 -1.902173035e+00 3.530330285e+00 3.530330285e+00 2.42 -1.445192005e+00 -1.445192005e+00 -5.695275953e-01 -5.695275953e-01 -1.831228648e+00 -1.831228648e+00 3.404459589e+00 3.404459589e+00 2.44 -1.386872404e+00 -1.386872404e+00 -5.544370628e-01 -5.544370628e-01 -1.761814557e+00 -1.761814557e+00 3.285091678e+00 3.285091678e+00 2.46 -1.329281765e+00 -1.329281765e+00 -5.375471680e-01 -5.375471680e-01 -1.694010949e+00 -1.694010949e+00 3.171690133e+00 3.171690133e+00 2.48 -1.272586342e+00 -1.272586342e+00 -5.192065112e-01 -5.192065112e-01 -1.627882354e+00 -1.627882354e+00 3.063768377e+00 3.063768377e+00 2.50 -1.216927716e+00 -1.216927716e+00 -4.997247373e-01 -4.997247373e-01 -1.563479271e+00 -1.563479271e+00 2.960885297e+00 2.960885297e+00 2.52 -1.162425282e+00 -1.162425282e+00 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