# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Zhou-X-W-Jones-R-E-Chu-K--In-Ga-N # implementation = 2017--Zhou-X-W--In-Ga-N--LAMMPS--ipr1 # composition = GaIn # 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 2024-11-27 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 nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan nan nan nan nan 0.90 nan nan nan nan nan nan nan nan 0.92 nan nan nan nan nan nan nan nan 0.94 nan nan nan nan nan nan nan nan 0.96 nan nan nan nan nan nan nan nan 0.98 nan nan nan nan 3.275164028e+02 3.275164028e+02 nan nan 1.00 nan nan nan nan 3.028179143e+02 3.028179143e+02 nan nan 1.02 nan nan nan nan 2.801932418e+02 2.801932418e+02 nan nan 1.04 nan nan nan nan 2.594494885e+02 2.594494885e+02 nan nan 1.06 nan nan nan nan 2.404143574e+02 2.404143574e+02 nan nan 1.08 nan nan nan nan 2.229305673e+02 2.229305673e+02 nan nan 1.10 nan nan nan nan 2.068525891e+02 2.068525891e+02 nan nan 1.12 nan nan nan nan 1.920460939e+02 1.920460939e+02 nan nan 1.14 2.965553415e+02 2.965553415e+02 nan nan 1.783890700e+02 1.783890700e+02 nan nan 1.16 2.759943625e+02 2.759943625e+02 nan nan 1.657731096e+02 1.657731096e+02 nan nan 1.18 2.569678274e+02 2.569678274e+02 nan nan 1.541036112e+02 1.541036112e+02 nan nan 1.20 2.393440689e+02 2.393440689e+02 nan nan 1.432986123e+02 1.432986123e+02 nan nan 1.22 2.230038751e+02 2.230038751e+02 nan nan 1.332866475e+02 1.332866475e+02 nan nan 1.24 2.078387297e+02 2.078387297e+02 2.898637664e+02 2.898637664e+02 1.240043848e+02 1.240043848e+02 nan nan 1.26 1.937496713e+02 1.937496713e+02 2.708273774e+02 2.708273774e+02 1.153946643e+02 1.153946643e+02 2.872794079e+02 2.872794079e+02 1.28 1.806468672e+02 1.806468672e+02 2.531046944e+02 2.531046944e+02 1.074051938e+02 1.074051938e+02 2.685457473e+02 2.685457473e+02 1.30 1.684497182e+02 1.684497182e+02 2.365948716e+02 2.365948716e+02 9.998783283e+01 9.998783283e+01 2.511096786e+02 2.511096786e+02 1.32 1.570868333e+02 1.570868333e+02 2.212056529e+02 2.212056529e+02 9.309831378e+01 9.309831378e+01 2.348730933e+02 2.348730933e+02 1.34 1.464955942e+02 1.464955942e+02 2.068523651e+02 2.068523651e+02 8.669613679e+01 8.669613679e+01 2.197436625e+02 2.197436625e+02 1.36 1.366210468e+02 1.366210468e+02 1.934571021e+02 1.934571021e+02 8.074442328e+01 8.074442328e+01 2.056348102e+02 2.056348102e+02 1.38 1.274143702e+02 1.274143702e+02 1.809481153e+02 1.809481153e+02 7.520964007e+01 7.520964007e+01 1.924660503e+02 1.924660503e+02 1.40 1.188312027e+02 1.188312027e+02 1.692594134e+02 1.692594134e+02 7.006120238e+01 7.006120238e+01 1.801634513e+02 1.801634513e+02 1.42 1.108302076e+02 1.108302076e+02 1.583304040e+02 1.583304040e+02 6.527098611e+01 6.527098611e+01 1.686598681e+02 1.686598681e+02 1.44 1.033721311e+02 1.033721311e+02 1.481057127e+02 1.481057127e+02 6.081298139e+01 6.081298139e+01 1.578948683e+02 1.578948683e+02 1.46 9.641933720e+01 9.641933720e+01 1.385349155e+02 1.385349155e+02 5.666301488e+01 5.666301488e+01 1.478143423e+02 1.478143423e+02 1.48 8.993576762e+01 8.993576762e+01 1.295723206e+02 1.295723206e+02 5.279867800e+01 5.279867800e+01 1.383698521e+02 1.383698521e+02 1.50 8.388713547e+01 8.388713547e+01 1.211766290e+02 1.211766290e+02 4.919932264e+01 4.919932264e+01 1.295178814e+02 1.295178814e+02 1.52 7.824122876e+01 7.824122876e+01 1.133105435e+02 1.133105435e+02 4.584606466e+01 4.584606466e+01 1.212190802e+02 1.212190802e+02 1.54 7.296813093e+01 7.296813093e+01 1.059402957e+02 1.059402957e+02 4.272169688e+01 4.272169688e+01 1.134375807e+02 1.134375807e+02 1.56 6.804034550e+01 6.804034550e+01 9.903510763e+01 9.903510763e+01 3.981048781e+01 3.981048781e+01 1.061404316e+02 1.061404316e+02 1.58 6.343276666e+01 6.343276666e+01 9.256666199e+01 9.256666199e+01 3.709790216e+01 3.709790216e+01 9.929715342e+01 9.929715342e+01 1.60 5.912252362e+01 5.912252362e+01 8.650852971e+01 8.650852971e+01 3.457025453e+01 3.457025453e+01 9.287938839e+01 9.287938839e+01 1.62 5.508873931e+01 5.508873931e+01 8.083575405e+01 8.083575405e+01 3.221446090e+01 3.221446090e+01 8.686065872e+01 8.686065872e+01 1.64 5.131225905e+01 5.131225905e+01 7.552447734e+01 7.552447734e+01 3.001784246e+01 3.001784246e+01 8.121615679e+01 8.121615679e+01 1.66 4.777545990e+01 4.777545990e+01 7.055174690e+01 7.055174690e+01 2.796809568e+01 2.796809568e+01 7.592260854e+01 7.592260854e+01 1.68 4.446206495e+01 4.446206495e+01 6.589545835e+01 6.589545835e+01 2.605337223e+01 2.605337223e+01 7.095813199e+01 7.095813199e+01 1.70 4.135708315e+01 4.135708315e+01 6.153442281e+01 6.153442281e+01 2.426247240e+01 2.426247240e+01 6.630213829e+01 6.630213829e+01 1.72 3.844676383e+01 3.844676383e+01 5.744847222e+01 5.744847222e+01 2.258504176e+01 2.258504176e+01 6.193523128e+01 6.193523128e+01 1.74 3.571857773e+01 3.571857773e+01 5.361860017e+01 5.361860017e+01 2.101176039e+01 2.101176039e+01 5.783912888e+01 5.783912888e+01 1.76 3.316117516e+01 3.316117516e+01 5.002707103e+01 5.002707103e+01 1.953446077e+01 1.953446077e+01 5.399660220e+01 5.399660220e+01 1.78 3.076429088e+01 3.076429088e+01 4.665746179e+01 4.665746179e+01 1.814614558e+01 1.814614558e+01 5.039141422e+01 5.039141422e+01 1.80 2.851860518e+01 2.851860518e+01 4.349465920e+01 4.349465920e+01 1.684091484e+01 1.684091484e+01 4.700827909e+01 4.700827909e+01 1.82 2.641556286e+01 2.641556286e+01 4.052478260e+01 4.052478260e+01 1.561381279e+01 1.561381279e+01 4.383283051e+01 4.383283051e+01 1.84 2.444718300e+01 2.444718300e+01 3.773510319e+01 3.773510319e+01 1.446063413e+01 1.446063413e+01 4.085158654e+01 4.085158654e+01 1.86 2.260587465e+01 2.260587465e+01 3.511392155e+01 3.511392155e+01 1.337770926e+01 1.337770926e+01 3.805192509e+01 3.805192509e+01 1.88 2.088431666e+01 2.088431666e+01 3.265046133e+01 3.265046133e+01 1.236170757e+01 1.236170757e+01 3.542204340e+01 3.542204340e+01 1.90 1.927536025e+01 1.927536025e+01 3.033476659e+01 3.033476659e+01 1.140947304e+01 1.140947304e+01 3.295093627e+01 3.295093627e+01 1.92 1.777202655e+01 1.777202655e+01 2.815761704e+01 2.815761704e+01 1.051791070e+01 1.051791070e+01 3.062836256e+01 3.062836256e+01 1.94 1.636752280e+01 1.636752280e+01 2.611044252e+01 2.611044252e+01 9.683907578e+00 9.683907578e+00 2.844481623e+01 2.844481623e+01 1.96 1.505531853e+01 1.505531853e+01 2.418525549e+01 2.418525549e+01 8.904302860e+00 8.904302860e+00 2.639150499e+01 2.639150499e+01 1.98 1.382921801e+01 1.382921801e+01 2.237459275e+01 2.237459275e+01 8.175889317e+00 8.175889317e+00 2.446032332e+01 2.446032332e+01 2.00 1.268343262e+01 1.268343262e+01 2.067146389e+01 2.067146389e+01 7.495440503e+00 7.495440503e+00 2.264382808e+01 2.264382808e+01 2.02 1.161263299e+01 1.161263299e+01 1.906932228e+01 1.906932228e+01 6.859749713e+00 6.859749713e+00 2.093519986e+01 2.093519986e+01 2.04 1.061196428e+01 1.061196428e+01 1.756205020e+01 1.756205020e+01 6.265687088e+00 6.265687088e+00 1.932820586e+01 1.932820586e+01 2.06 9.677032087e+00 9.677032087e+00 1.614394517e+01 1.614394517e+01 5.710246527e+00 5.710246527e+00 1.781714639e+01 1.781714639e+01 2.08 8.803854291e+00 8.803854291e+00 1.480972449e+01 1.480972449e+01 5.190595086e+00 5.190595086e+00 1.639679949e+01 1.639679949e+01 2.10 7.988802929e+00 7.988802929e+00 1.355452845e+01 1.355452845e+01 4.704112133e+00 4.704112133e+00 1.506235321e+01 1.506235321e+01 2.12 7.228525475e+00 7.228525475e+00 1.237391508e+01 1.237391508e+01 4.248413228e+00 4.248413228e+00 1.380934133e+01 1.380934133e+01 2.14 6.519875105e+00 6.519875105e+00 1.126385343e+01 1.126385343e+01 3.821368598e+00 3.821368598e+00 1.263357625e+01 1.263357625e+01 2.16 5.859847178e+00 5.859847178e+00 1.022068884e+01 1.022068884e+01 3.421093096e+00 3.421093096e+00 1.153109132e+01 1.153109132e+01 2.18 5.245530396e+00 5.245530396e+00 9.241116048e+00 9.241116048e+00 3.045944464e+00 3.045944464e+00 1.049808781e+01 1.049808781e+01 2.20 4.674085094e+00 4.674085094e+00 8.322122002e+00 8.322122002e+00 2.694492253e+00 2.694492253e+00 9.530895613e+00 9.530895613e+00 2.22 4.142722773e+00 4.142722773e+00 7.460934190e+00 7.460934190e+00 2.365491778e+00 2.365491778e+00 8.625941839e+00 8.625941839e+00 2.24 3.648711264e+00 3.648711264e+00 6.654964753e+00 6.654964753e+00 2.057851919e+00 2.057851919e+00 7.779739779e+00 7.779739779e+00 2.26 3.189389672e+00 3.189389672e+00 5.901760670e+00 5.901760670e+00 1.770604060e+00 1.770604060e+00 6.988883781e+00 6.988883781e+00 2.28 2.762179947e+00 2.762179947e+00 5.198950430e+00 5.198950430e+00 1.502867762e+00 1.502867762e+00 6.250050833e+00 6.250050833e+00 2.30 2.364625731e+00 2.364625731e+00 4.544226769e+00 4.544226769e+00 1.253833329e+00 1.253833329e+00 5.560024617e+00 5.560024617e+00 2.32 1.994404091e+00 1.994404091e+00 3.935311458e+00 3.935311458e+00 1.022734545e+00 1.022734545e+00 4.915709010e+00 4.915709010e+00 2.34 1.649350984e+00 1.649350984e+00 3.369949746e+00 3.369949746e+00 8.088350274e-01 8.088350274e-01 4.314153677e+00 4.314153677e+00 2.36 1.327478356e+00 1.327478356e+00 2.845901599e+00 2.845901599e+00 6.114168932e-01 6.114168932e-01 3.752576043e+00 3.752576043e+00 2.38 1.026985592e+00 1.026985592e+00 2.360958374e+00 2.360958374e+00 4.297732725e-01 4.297732725e-01 3.228380323e+00 3.228380323e+00 2.40 7.462649299e-01 7.462649299e-01 1.912942751e+00 1.912942751e+00 2.632038391e-01 2.632038391e-01 2.739173472e+00 2.739173472e+00 2.42 4.839006318e-01 4.839006318e-01 1.499724437e+00 1.499724437e+00 1.110137303e-01 1.110137303e-01 2.282770461e+00 2.282770461e+00 2.44 2.386586685e-01 2.386586685e-01 1.119225598e+00 1.119225598e+00 -2.749306920e-02 -2.749306920e-02 1.857195259e+00 1.857195259e+00 2.46 9.478518901e-03 9.478518901e-03 7.694402433e-01 7.694402433e-01 -1.530036248e-01 -1.530036248e-01 1.460670982e+00 1.460670982e+00 2.48 -2.045472825e-01 -2.045472825e-01 4.484337329e-01 4.484337329e-01 -2.662029261e-01 -2.662029261e-01 1.091608585e+00 1.091608585e+00 2.50 -4.041966349e-01 -4.041966349e-01 1.543494132e-01 1.543494132e-01 -3.677702341e-01 -3.677702341e-01 7.485841640e-01 7.485841640e-01 2.52 -5.901334579e-01 -5.901334579e-01 -1.145894546e-01 -1.145894546e-01 -4.583774517e-01 -4.583774517e-01 4.303130212e-01 4.303130212e-01 2.54 -7.629360213e-01 -7.629360213e-01 -3.600798335e-01 -3.600798335e-01 -5.386873020e-01 -5.386873020e-01 1.356274413e-01 1.356274413e-01 2.56 -9.231169430e-01 -9.231169430e-01 -5.837403793e-01 -5.837403793e-01 -6.093514155e-01 -6.093514155e-01 -1.365580669e-01 -1.365580669e-01 2.58 -1.071143063e+00 -1.071143063e+00 -7.871135237e-01 -7.871135237e-01 -6.710084095e-01 -6.710084095e-01 -3.872648903e-01 -3.872648903e-01 2.60 -1.207452452e+00 -1.207452452e+00 -9.716675787e-01 -9.716675787e-01 -7.242820798e-01 -7.242820798e-01 -6.174793650e-01 -6.174793650e-01 2.62 -1.332468225e+00 -1.332468225e+00 -1.138798247e+00 -1.138798247e+00 -7.697795545e-01 -7.697795545e-01 -8.281742223e-01 -8.281742223e-01 2.64 -1.446608942e+00 -1.446608942e+00 -1.289831374e+00 -1.289831374e+00 -8.080915584e-01 -8.080915584e-01 -1.020319694e+00 -1.020319694e+00 2.66 -1.550295748e+00 -1.550295748e+00 -1.426020278e+00 -1.426020278e+00 -8.397891830e-01 -8.397891830e-01 -1.194896778e+00 -1.194896778e+00 2.68 -1.643956545e+00 -1.643956545e+00 -1.548552747e+00 -1.548552747e+00 -8.654256316e-01 -8.654256316e-01 -1.352903338e+00 -1.352903338e+00 2.70 -1.728027731e+00 -1.728027731e+00 -1.658542020e+00 -1.658542020e+00 -8.855350940e-01 -8.855350940e-01 -1.495354649e+00 -1.495354649e+00 2.72 -1.802953891e+00 -1.802953891e+00 -1.757038884e+00 -1.757038884e+00 -9.006360774e-01 -9.006360774e-01 -1.623280248e+00 -1.623280248e+00 2.74 -1.869186056e+00 -1.869186056e+00 -1.845021245e+00 -1.845021245e+00 -9.112272348e-01 -9.112272348e-01 -1.737717321e+00 -1.737717321e+00 2.76 -1.927178938e+00 -1.927178938e+00 -1.923403153e+00 -1.923403153e+00 -9.177918059e-01 -9.177918059e-01 -1.839700917e+00 -1.839700917e+00 2.78 -1.977387545e+00 -1.977387545e+00 -1.993034406e+00 -1.993034406e+00 -9.207968550e-01 -9.207968550e-01 -1.930254723e+00 -1.930254723e+00 2.80 -2.020262412e+00 -2.020262412e+00 -2.054702932e+00 -2.054702932e+00 -9.206932993e-01 -9.206932993e-01 -2.010375893e+00 -2.010375893e+00 2.82 -2.056250821e+00 -2.056250821e+00 -2.109137492e+00 -2.109137492e+00 -9.179154213e-01 -9.179154213e-01 -2.081025552e+00 -2.081025552e+00 2.84 -2.085784898e+00 -2.085784898e+00 -2.157010387e+00 -2.157010387e+00 -9.128796678e-01 -9.128796678e-01 -2.143116905e+00 -2.143116905e+00 2.86 -2.109284694e+00 -2.109284694e+00 -2.198940195e+00 -2.198940195e+00 -9.059828870e-01 -9.059828870e-01 -2.197505564e+00 -2.197505564e+00 2.88 -2.127153342e+00 -2.127153342e+00 -2.235494265e+00 -2.235494265e+00 -8.975999741e-01 -8.975999741e-01 -2.244981793e+00 -2.244981793e+00 2.90 -2.139774607e+00 -2.139774607e+00 -2.267190984e+00 -2.267190984e+00 -8.880811369e-01 -8.880811369e-01 -2.286265071e+00 -2.286265071e+00 2.92 -2.147510960e+00 -2.147510960e+00 -2.294501771e+00 -2.294501771e+00 -8.777489783e-01 -8.777489783e-01 -2.322000880e+00 -2.322000880e+00 2.94 -2.150702225e+00 -2.150702225e+00 -2.317852848e+00 -2.317852848e+00 -8.668956613e-01 -8.668956613e-01 -2.352760902e+00 -2.352760902e+00 2.96 -2.149664918e+00 -2.149664918e+00 -2.337626576e+00 -2.337626576e+00 -8.557800569e-01 -8.557800569e-01 -2.379042637e+00 -2.379042637e+00 2.98 -2.144692211e+00 -2.144692211e+00 -2.354164738e+00 -2.354164738e+00 -8.446274351e-01 -8.446274351e-01 -2.401276960e+00 -2.401276960e+00 3.00 -2.136054636e+00 -2.136054636e+00 -2.367767720e+00 -2.367767720e+00 -8.336256876e-01 -8.336256876e-01 -2.419828242e+00 -2.419828242e+00 3.02 -2.124001075e+00 -2.124001075e+00 -2.378698160e+00 -2.378698160e+00 -8.229271694e-01 -8.229271694e-01 -2.435003990e+00 -2.435003990e+00 3.04 -2.108761237e+00 -2.108761237e+00 -2.387185053e+00 -2.387185053e+00 -8.126488986e-01 -8.126488986e-01 -2.447063223e+00 -2.447063223e+00 3.06 -2.090550720e+00 -2.090550720e+00 -2.393422716e+00 -2.393422716e+00 -8.028743161e-01 -8.028743161e-01 -2.456220248e+00 -2.456220248e+00 3.08 -2.069567172e+00 -2.069567172e+00 -2.397576966e+00 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