# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Erhard-L-C-Rohrer-J-Albe-K-Deringer-V-L--Si-O # implementation = 2022--Erhard-L-C--Si-O--LAMMPS--ipr1 # composition = 148 # 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 2022-12-14 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 nan nan nan nan 0.78 nan nan nan nan nan 1.332640437e+02 nan nan 0.80 nan nan nan nan nan 1.211800618e+02 nan nan 0.82 nan nan nan nan nan 1.102407147e+02 nan nan 0.84 nan nan nan nan nan 1.003450467e+02 nan nan 0.86 nan nan nan nan nan 9.142523546e+01 nan nan 0.88 nan nan nan nan nan 8.340537781e+01 nan nan 0.90 nan 1.310024228e+02 nan nan nan 7.614027109e+01 nan nan 0.92 nan 1.203601407e+02 nan nan 6.953122503e+01 6.953122503e+01 nan nan 0.94 nan 1.106768134e+02 nan nan 6.347622112e+01 6.347622112e+01 nan nan 0.96 nan 1.017874699e+02 nan nan 5.801493256e+01 5.801493256e+01 nan nan 0.98 nan 9.365252299e+01 1.310238853e+02 1.310238853e+02 5.305900210e+01 5.305900210e+01 nan nan 1.00 nan 8.620296965e+01 1.211033223e+02 1.211033223e+02 4.855487137e+01 4.855487137e+01 1.289609736e+02 1.289609736e+02 1.02 nan 7.935994836e+01 1.119891842e+02 1.119891842e+02 4.444920680e+01 4.444920680e+01 1.194178178e+02 1.194178178e+02 1.04 7.301626168e+01 7.301626168e+01 1.035856268e+02 1.035856268e+02 4.068210470e+01 4.068210470e+01 1.106035872e+02 1.106035872e+02 1.06 nan 6.711031214e+01 9.583448505e+01 9.583448505e+01 3.719302747e+01 3.719302747e+01 1.024265997e+02 1.024265997e+02 1.08 nan 6.162957461e+01 8.865834293e+01 8.865834293e+01 3.389572520e+01 3.389572520e+01 9.479987746e+01 9.479987746e+01 1.10 nan 5.665128851e+01 8.197901331e+01 8.197901331e+01 3.074588528e+01 3.074588528e+01 8.768300622e+01 8.768300622e+01 1.12 nan 5.210709853e+01 7.581508587e+01 7.581508587e+01 2.780444256e+01 2.780444256e+01 8.103447676e+01 8.103447676e+01 1.14 nan 4.793653873e+01 7.016513129e+01 7.016513129e+01 2.511334130e+01 2.511334130e+01 7.480688563e+01 7.480688563e+01 1.16 nan 4.410001236e+01 6.490214613e+01 6.490214613e+01 2.262352707e+01 2.262352707e+01 6.898317737e+01 6.898317737e+01 1.18 4.053277867e+01 4.053277867e+01 6.001422443e+01 6.001422443e+01 2.033529487e+01 2.033529487e+01 6.354886005e+01 6.354886005e+01 1.20 3.722136005e+01 3.722136005e+01 5.547355496e+01 5.547355496e+01 1.821682155e+01 1.821682155e+01 5.850428302e+01 5.850428302e+01 1.22 3.414566015e+01 3.414566015e+01 5.127301007e+01 5.127301007e+01 1.625301126e+01 1.625301126e+01 5.381959960e+01 5.381959960e+01 1.24 3.119955251e+01 3.119955251e+01 4.732835679e+01 4.732835679e+01 1.439139467e+01 1.439139467e+01 4.948182717e+01 4.948182717e+01 1.26 2.834512904e+01 2.834512904e+01 4.359226036e+01 4.359226036e+01 1.262168223e+01 1.262168223e+01 4.547708764e+01 4.547708764e+01 1.28 2.558730179e+01 2.558730179e+01 4.003397100e+01 4.003397100e+01 1.093193855e+01 1.093193855e+01 4.176098315e+01 4.176098315e+01 1.30 2.294986325e+01 2.294986325e+01 3.663792741e+01 3.663792740e+01 9.316469347e+00 9.316469347e+00 3.830401236e+01 3.830401236e+01 1.32 2.044249642e+01 2.044249642e+01 3.341058336e+01 3.341058336e+01 7.782411610e+00 7.782411610e+00 3.509569799e+01 3.509569799e+01 1.34 1.807805784e+01 1.807805784e+01 3.034474703e+01 3.034474703e+01 6.329737330e+00 6.329737330e+00 3.213108847e+01 3.213108847e+01 1.36 1.585188946e+01 1.585188946e+01 2.739349269e+01 2.739349269e+01 4.925468253e+00 4.925468253e+00 2.936617933e+01 2.936617933e+01 1.38 1.376535853e+01 1.376535853e+01 2.454531974e+01 2.454531974e+01 3.571743956e+00 3.571743955e+00 2.677094443e+01 2.677094443e+01 1.40 1.180856476e+01 1.180856476e+01 2.179871421e+01 2.179871421e+01 2.284771812e+00 2.284771812e+00 2.432841350e+01 2.432841350e+01 1.42 9.939564633e+00 9.939564633e+00 1.916231502e+01 1.916231502e+01 1.077083082e+00 1.077083082e+00 2.203743226e+01 2.203743226e+01 1.44 8.161125756e+00 8.161125756e+00 1.668462223e+01 1.668462223e+01 1.059988728e-02 1.059988740e-02 1.989666196e+01 1.989666196e+01 1.46 6.477896475e+00 6.477896475e+00 1.441308290e+01 1.441308290e+01 -8.776989422e-01 -8.776989421e-01 1.789489165e+01 1.789489165e+01 1.48 4.898267110e+00 4.898267110e+00 1.234889853e+01 1.234889853e+01 -1.594954998e+00 -1.594954998e+00 1.602404654e+01 1.602404654e+01 1.50 3.439344383e+00 3.439344383e+00 1.044246719e+01 1.044246719e+01 -2.177163797e+00 -2.177163797e+00 1.428396261e+01 1.428396261e+01 1.52 2.113696823e+00 2.113696823e+00 8.699554082e+00 8.699554083e+00 -2.619767354e+00 -2.619767354e+00 1.267656661e+01 1.267656661e+01 1.54 8.919348258e-01 8.919348258e-01 7.122312080e+00 7.122312080e+00 -2.925310501e+00 -2.925310501e+00 1.119078736e+01 1.119078736e+01 1.56 -2.212479118e-01 -2.212479118e-01 5.717224324e+00 5.717224324e+00 -3.100002062e+00 -3.100002062e+00 9.816848951e+00 9.816848951e+00 1.58 -1.214894788e+00 -1.214894788e+00 4.512503399e+00 4.512503399e+00 -3.171572049e+00 -3.171572049e+00 8.551588225e+00 8.551588225e+00 1.60 -2.074223323e+00 -2.074223323e+00 3.503949457e+00 3.503949457e+00 -3.181520300e+00 -3.181520300e+00 7.393057475e+00 7.393057475e+00 1.62 -2.791851587e+00 -2.791851587e+00 2.662357122e+00 2.662357122e+00 -3.186947363e+00 -3.186947363e+00 6.340073280e+00 6.340073280e+00 1.64 -3.366233651e+00 -3.366233651e+00 1.977436944e+00 1.977436944e+00 -3.216318703e+00 -3.216318703e+00 5.385786698e+00 5.385786698e+00 1.66 -3.757518542e+00 -3.757518542e+00 1.440879955e+00 1.440879954e+00 -3.282329641e+00 -3.282329641e+00 4.524645755e+00 4.524645755e+00 1.68 -3.976703816e+00 -3.976703816e+00 1.025372747e+00 1.025372747e+00 -3.396811987e+00 -3.396811987e+00 3.748163062e+00 3.748163062e+00 1.70 -4.090882939e+00 -4.090882939e+00 6.702362411e-01 6.702362412e-01 -3.579810819e+00 -3.579810819e+00 3.039069567e+00 3.039069567e+00 1.72 -4.121474180e+00 -4.121474180e+00 3.498533717e-01 3.498533719e-01 -3.812582437e+00 -3.812582437e+00 2.389687173e+00 2.389687173e+00 1.74 -4.090688193e+00 -4.090688193e+00 4.478387412e-02 4.478387395e-02 -4.071722297e+00 -4.071722297e+00 1.804452849e+00 1.804452849e+00 1.76 -4.024416709e+00 -4.024416709e+00 -2.511162388e-01 -2.511162388e-01 -4.332522786e+00 -4.332522787e+00 1.285392742e+00 1.285392742e+00 1.78 -3.946582222e+00 -3.946582222e+00 -5.403261091e-01 -5.403261095e-01 -4.585605069e+00 -4.585605069e+00 8.255569256e-01 8.255569258e-01 1.80 -3.872958907e+00 -3.872958907e+00 -8.181724922e-01 -8.181724924e-01 -4.836402784e+00 -4.836402784e+00 4.242449510e-01 4.242449510e-01 1.82 -3.820447623e+00 -3.820447623e+00 -1.091671623e+00 -1.091671623e+00 -5.078674548e+00 -5.078674548e+00 8.357371768e-02 8.357371771e-02 1.84 -3.790102550e+00 -3.790102550e+00 -1.366487366e+00 -1.366487365e+00 -5.306767172e+00 -5.306767172e+00 -1.974238613e-01 -1.974238613e-01 1.86 -3.780943596e+00 -3.780943596e+00 -1.641770034e+00 -1.641770035e+00 -5.515232946e+00 -5.515232946e+00 -4.411461704e-01 -4.411461704e-01 1.88 -3.793403211e+00 -3.793403211e+00 -1.911565274e+00 -1.911565274e+00 -5.699050635e+00 -5.699050636e+00 -6.556340129e-01 -6.556340129e-01 1.90 -3.830090980e+00 -3.830090980e+00 -2.167165911e+00 -2.167165912e+00 -5.854045576e+00 -5.854045576e+00 -8.431312332e-01 -8.431312331e-01 1.92 -3.895213012e+00 -3.895213012e+00 -2.399606750e+00 -2.399606749e+00 -5.977494810e+00 -5.977494810e+00 -1.012043594e+00 -1.012043594e+00 1.94 -3.992588395e+00 -3.992588395e+00 -2.601935120e+00 -2.601935120e+00 -6.068893850e+00 -6.068893850e+00 -1.184671215e+00 -1.184671215e+00 1.96 -4.123599294e+00 -4.123599294e+00 -2.775003984e+00 -2.775003984e+00 -6.130687119e+00 -6.130687119e+00 -1.360576773e+00 -1.360576773e+00 1.98 -4.286382514e+00 -4.286382514e+00 -2.922816020e+00 -2.922816020e+00 -6.168735567e+00 -6.168735567e+00 -1.539714719e+00 -1.539714719e+00 2.00 -4.476831727e+00 -4.476831727e+00 -3.058705024e+00 -3.058705024e+00 -6.197819225e+00 -6.197819225e+00 -1.722277259e+00 -1.722277259e+00 2.02 -4.689376496e+00 -4.689376496e+00 -3.207204246e+00 -3.207204246e+00 -6.242133193e+00 -6.242133193e+00 -1.899510516e+00 -1.899510517e+00 2.04 -4.918224354e+00 -4.918224354e+00 -3.362767005e+00 -3.362767005e+00 -6.300485821e+00 -6.300485821e+00 -2.060113873e+00 -2.060113873e+00 2.06 -5.162292897e+00 -5.162292897e+00 -3.520590845e+00 -3.520590845e+00 -6.368374688e+00 -6.368374688e+00 -2.203022449e+00 -2.203022448e+00 2.08 -5.415791799e+00 -5.415791799e+00 -3.674939972e+00 -3.674939972e+00 -6.440256228e+00 -6.440256228e+00 -2.328730714e+00 -2.328730714e+00 2.10 -5.667659240e+00 -5.667659240e+00 -3.821260291e+00 -3.821260291e+00 -6.512208035e+00 -6.512208036e+00 -2.437758016e+00 -2.437758016e+00 2.12 -5.905029378e+00 -5.905029378e+00 -3.959800120e+00 -3.959800120e+00 -6.587791945e+00 -6.587791945e+00 -2.531510893e+00 -2.531510893e+00 2.14 -6.115204377e+00 -6.115204377e+00 -4.085648185e+00 -4.085648185e+00 -6.662299272e+00 -6.662299272e+00 -2.611397083e+00 -2.611397083e+00 2.16 -6.287803111e+00 -6.287803111e+00 -4.195368877e+00 -4.195368877e+00 -6.730847503e+00 -6.730847503e+00 -2.678121672e+00 -2.678121672e+00 2.18 -6.416315923e+00 -6.416315923e+00 -4.287844067e+00 -4.287844067e+00 -6.789911088e+00 -6.789911088e+00 -2.731687264e+00 -2.731687264e+00 2.20 -6.498614213e+00 -6.498614213e+00 -4.364291864e+00 -4.364291864e+00 -6.836768136e+00 -6.836768136e+00 -2.780314252e+00 -2.780314252e+00 2.22 -6.536569532e+00 -6.536569532e+00 -4.428084490e+00 -4.428084490e+00 -6.868090700e+00 -6.868090700e+00 -2.826002484e+00 -2.826002484e+00 2.24 -6.536042942e+00 -6.536042942e+00 -4.483784751e+00 -4.483784751e+00 -6.881030501e+00 -6.881030501e+00 -2.868410849e+00 -2.868410849e+00 2.26 -6.526808349e+00 -6.526808349e+00 -4.536424716e+00 -4.536424716e+00 -6.873093696e+00 -6.873093696e+00 -2.907553532e+00 -2.907553532e+00 2.28 -6.522133894e+00 -6.522133894e+00 -4.590891577e+00 -4.590891578e+00 -6.842058815e+00 -6.842058815e+00 -2.952774473e+00 -2.952774473e+00 2.30 -6.522276009e+00 -6.522276009e+00 -4.651191471e+00 -4.651191471e+00 -6.786078265e+00 -6.786078265e+00 -3.003640101e+00 -3.003640101e+00 2.32 -6.528439845e+00 -6.528439845e+00 -4.720012620e+00 -4.720012620e+00 -6.704001379e+00 -6.704001379e+00 -3.058766281e+00 -3.058766281e+00 2.34 -6.547217516e+00 -6.547217516e+00 -4.798405712e+00 -4.798405712e+00 -6.595856171e+00 -6.595856171e+00 -3.122219573e+00 -3.122219573e+00 2.36 -6.575992423e+00 -6.575992423e+00 -4.885248186e+00 -4.885248186e+00 -6.463207233e+00 -6.463207233e+00 -3.190328458e+00 -3.190328458e+00 2.38 -6.610275804e+00 -6.610275804e+00 -4.976856794e+00 -4.976856794e+00 -6.309344205e+00 -6.309344205e+00 -3.260007803e+00 -3.260007802e+00 2.40 -6.645407563e+00 -6.645407563e+00 -5.069114822e+00 -5.069114822e+00 -6.140219831e+00 -6.140219831e+00 -3.331172453e+00 -3.331172453e+00 2.42 -6.676922674e+00 -6.676922674e+00 -5.155653106e+00 -5.155653106e+00 -5.962727542e+00 -5.962727542e+00 -3.404231778e+00 -3.404231778e+00 2.44 -6.700841910e+00 -6.700841910e+00 -5.228774999e+00 -5.228774999e+00 -5.783719458e+00 -5.783719458e+00 -3.480224638e+00 -3.480224638e+00 2.46 -6.713838171e+00 -6.713838171e+00 -5.280195591e+00 -5.280195591e+00 -5.609575684e+00 -5.609575684e+00 -3.560405279e+00 -3.560405279e+00 2.48 -6.713264081e+00 -6.713264081e+00 -5.300105636e+00 -5.300105636e+00 -5.447186510e+00 -5.447186510e+00 -3.645479602e+00 -3.645479602e+00 2.50 -6.697059362e+00 -6.697059362e+00 -5.288917095e+00 -5.288917095e+00 -5.300267408e+00 -5.300267408e+00 -3.735159844e+00 -3.735159844e+00 2.52 -6.662787254e+00 -6.662787254e+00 -5.251502077e+00 -5.251502077e+00 -5.170220222e+00 -5.170220222e+00 -3.828260876e+00 -3.828260876e+00 2.54 -6.608744072e+00 -6.608744072e+00 -5.195913603e+00 -5.195913603e+00 -5.056869854e+00 -5.056869854e+00 -3.923552365e+00 -3.923552365e+00 2.56 -6.534983604e+00 -6.534983604e+00 -5.130379943e+00 -5.130379943e+00 -4.959063559e+00 -4.959063559e+00 -4.018518808e+00 -4.018518808e+00 2.58 -6.442421352e+00 -6.442421352e+00 -5.061489731e+00 -5.061489731e+00 -4.875264314e+00 -4.875264313e+00 -4.110809911e+00 -4.110809911e+00 2.60 -6.332745553e+00 -6.332745553e+00 -4.993409958e+00 -4.993409958e+00 -4.804079673e+00 -4.804079673e+00 -4.197560423e+00 -4.197560423e+00 2.62 -6.208086145e+00 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