# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Gao-H-Otero-de-la-Roza-A-Aouadi-S-M-et-al--AgTaO3 # implementation = 2013--Gao-H--AgTaO3--LAMMPS--ipr2 # composition = AgO # 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 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 2.822899819e+02 2.822899819e+02 nan nan 0.94 nan nan nan nan 2.616393138e+02 2.616393138e+02 nan nan 0.96 nan nan nan nan 2.427027527e+02 2.427027527e+02 nan nan 0.98 nan nan nan nan 2.253192026e+02 2.253192026e+02 nan nan 1.00 nan nan nan nan 2.093446513e+02 2.093446513e+02 nan nan 1.02 nan nan nan nan 1.946501235e+02 1.946501235e+02 nan nan 1.04 nan nan nan nan 1.811199114e+02 1.811199114e+02 nan nan 1.06 2.670688859e+02 2.670688859e+02 nan nan 1.686500399e+02 1.686500399e+02 nan nan 1.08 2.492054979e+02 2.492054979e+02 nan nan 1.571469306e+02 1.571469306e+02 nan nan 1.10 2.326964969e+02 2.326964969e+02 nan nan 1.465262378e+02 1.465262378e+02 nan nan 1.12 2.174258705e+02 2.174258705e+02 nan nan 1.367118301e+02 1.367118301e+02 nan nan 1.14 2.032887092e+02 2.032887092e+02 nan nan 1.276348981e+02 1.276348981e+02 nan nan 1.16 1.901900214e+02 1.901900214e+02 2.649636896e+02 2.649636896e+02 1.192331706e+02 1.192331706e+02 nan nan 1.18 1.780438242e+02 1.780438242e+02 2.483160206e+02 2.483160206e+02 1.114503131e+02 1.114503131e+02 4.197447016e+02 4.197447016e+02 1.20 1.664979782e+02 1.664979782e+02 2.324903846e+02 2.324903846e+02 1.040524889e+02 1.040524889e+02 3.920736866e+02 3.920736866e+02 1.22 1.547710969e+02 1.547710969e+02 2.164437079e+02 2.164437079e+02 9.651963764e+01 9.651963764e+01 3.650709649e+02 3.650709649e+02 1.24 1.430551218e+02 1.430551218e+02 2.004307659e+02 2.004307659e+02 8.898052806e+01 8.898052806e+01 3.389169703e+02 3.389169703e+02 1.26 1.315522800e+02 1.315522800e+02 1.847201217e+02 1.847201217e+02 8.157073445e+01 8.157073445e+01 3.138128740e+02 3.138128740e+02 1.28 1.204129087e+02 1.204129087e+02 1.695112201e+02 1.695112201e+02 7.439118961e+01 7.439118961e+01 2.898969582e+02 2.898969582e+02 1.30 1.097460671e+02 1.097460671e+02 1.549485326e+02 1.549485326e+02 6.751526291e+01 6.751526291e+01 2.672581227e+02 2.672581227e+02 1.32 9.962782103e+01 9.962782103e+01 1.411325986e+02 1.411325986e+02 6.099428617e+01 6.099428617e+01 2.459463588e+02 2.459463588e+02 1.34 9.010778756e+01 9.010778756e+01 1.281287477e+02 1.281287477e+02 5.486191981e+01 5.486191981e+01 2.259809689e+02 2.259809689e+02 1.36 8.121437775e+01 8.121437775e+01 1.159740867e+02 1.159740867e+02 4.913765059e+01 4.913765059e+01 2.073569719e+02 2.073569719e+02 1.38 7.295905355e+01 7.295905355e+01 1.046831712e+02 1.046831712e+02 4.382963205e+01 4.382963205e+01 1.898921260e+02 1.898921260e+02 1.40 6.533982685e+01 6.533982685e+01 9.425266853e+01 9.425266853e+01 3.893701943e+01 3.893701943e+01 1.732813298e+02 1.732813298e+02 1.42 5.834416480e+01 5.834416480e+01 8.466522786e+01 8.466522786e+01 3.445190873e+01 3.445190873e+01 1.576280024e+02 1.576280024e+02 1.44 5.195142028e+01 5.195142028e+01 7.589271844e+01 7.589271844e+01 3.036095899e+01 3.036095899e+01 1.430005822e+02 1.430005822e+02 1.46 4.613487390e+01 4.613487390e+01 6.789894945e+01 6.789894945e+01 2.664675545e+01 2.664675545e+01 1.294275025e+02 1.294275025e+02 1.48 4.086345132e+01 4.086345132e+01 6.064195741e+01 6.064195741e+01 2.328895616e+01 2.328895616e+01 1.169070961e+02 1.169070961e+02 1.50 3.610316437e+01 3.610316437e+01 5.407592540e+01 5.407592540e+01 2.026525428e+01 2.026525428e+01 1.054155162e+02 1.054155162e+02 1.52 3.181831340e+01 3.181831340e+01 4.815278408e+01 4.815278408e+01 1.755218116e+01 1.755218116e+01 9.491304645e+01 9.491304645e+01 1.54 2.797248131e+01 2.797248131e+01 4.282353517e+01 4.282353517e+01 1.512577039e+01 1.512577039e+01 8.534910110e+01 8.534910110e+01 1.56 2.452934479e+01 2.452934479e+01 3.803933122e+01 3.803933122e+01 1.296209991e+01 1.296209991e+01 7.666616025e+01 7.666616025e+01 1.58 2.145332466e+01 2.145332466e+01 3.375234107e+01 3.375234107e+01 1.103772672e+01 1.103772672e+01 6.880283841e+01 6.880283841e+01 1.60 1.871009519e+01 1.871009519e+01 2.991642738e+01 2.991642738e+01 9.330027592e+00 9.330027592e+00 6.169624864e+01 6.169624864e+01 1.62 1.626697025e+01 1.626697025e+01 2.648766006e+01 2.648766006e+01 7.817457518e+00 7.817457518e+00 5.528379506e+01 5.528379506e+01 1.64 1.409318290e+01 1.409318290e+01 2.342468764e+01 2.342468764e+01 6.479737029e+00 6.479737029e+00 4.950450288e+01 4.950450288e+01 1.66 1.216007353e+01 1.216007353e+01 2.068898686e+01 2.068898686e+01 5.297978537e+00 5.297978537e+00 4.429997581e+01 4.429997581e+01 1.68 1.044120070e+01 1.044120070e+01 1.824500935e+01 1.824500935e+01 4.254761080e+00 4.254761080e+00 3.961505523e+01 3.961505523e+01 1.70 8.912387711e+00 8.912387711e+00 1.606024254e+01 1.606024254e+01 3.334162102e+00 3.334162102e+00 3.539824224e+01 3.539824224e+01 1.72 7.551716478e+00 7.551716478e+00 1.410520054e+01 1.410520054e+01 2.521754123e+00 2.521754123e+00 3.160193332e+01 3.160193332e+01 1.74 6.339479463e+00 6.339479463e+00 1.235335901e+01 1.235335901e+01 1.804573349e+00 1.804573349e+00 2.818251131e+01 2.818251131e+01 1.76 5.258099005e+00 5.258099005e+00 1.078104682e+01 1.078104682e+01 1.171066521e+00 1.171066521e+00 2.510032602e+01 2.510032602e+01 1.78 4.292022323e+00 4.292022323e+00 9.367305127e+00 9.367305127e+00 6.110215088e-01 6.110215088e-01 2.231959243e+01 2.231959243e+01 1.80 3.427599323e+00 3.427599323e+00 8.093723751e+00 8.093723751e+00 1.154863808e-01 1.154863808e-01 1.980822943e+01 1.980822943e+01 1.82 2.652949217e+00 2.652949217e+00 6.944262569e+00 6.944262569e+00 -3.233190023e-01 -3.233190023e-01 1.753765733e+01 1.753765733e+01 1.84 1.957820953e+00 1.957820953e+00 5.905064773e+00 5.905064773e+00 -7.120955605e-01 -7.120955605e-01 1.548256887e+01 1.548256887e+01 1.86 1.333451521e+00 1.333451521e+00 4.964267310e+00 4.964267310e+00 -1.056559019e+00 -1.056559019e+00 1.362068529e+01 1.362068529e+01 1.88 7.724252813e-01 7.724252813e-01 4.111812740e+00 4.111812740e+00 -1.361533275e+00 -1.361533275e+00 1.193250610e+01 1.193250610e+01 1.90 2.685367325e-01 2.685367325e-01 3.339265706e+00 3.339265706e+00 -1.631041501e+00 -1.631041501e+00 1.040105961e+01 1.040105961e+01 1.92 -1.833422991e-01 -1.833422991e-01 2.639635357e+00 2.639635357e+00 -1.868394329e+00 -1.868394329e+00 9.011657823e+00 9.011657823e+00 1.94 -5.874783938e-01 -5.874783938e-01 2.007087215e+00 2.007087215e+00 -2.076333335e+00 -2.076333335e+00 7.751541234e+00 7.751541234e+00 1.96 -9.476976214e-01 -9.476976214e-01 1.436381291e+00 1.436381291e+00 -2.257311446e+00 -2.257311446e+00 6.609251683e+00 6.609251683e+00 1.98 -1.267550396e+00 -1.267550396e+00 9.226518651e-01 9.226518651e-01 -2.413602558e+00 -2.413602558e+00 5.574349559e+00 5.574349559e+00 2.00 -1.550332500e+00 -1.550332500e+00 4.613790666e-01 4.613790666e-01 -2.547315268e+00 -2.547315268e+00 4.637326133e+00 4.637326133e+00 2.02 -1.799102193e+00 -1.799102193e+00 4.836569161e-02 4.836569161e-02 -2.660404033e+00 -2.660404033e+00 3.789524806e+00 3.789524806e+00 2.04 -2.016696224e+00 -2.016696224e+00 -3.202844732e-01 -3.202844732e-01 -2.754679600e+00 -2.754679600e+00 3.023067729e+00 3.023067729e+00 2.06 -2.205744792e+00 -2.205744792e+00 -6.481869278e-01 -6.481869278e-01 -2.831818757e+00 -2.831818757e+00 2.330787734e+00 2.330787734e+00 2.08 -2.368685552e+00 -2.368685552e+00 -9.386954236e-01 -9.386954236e-01 -2.893373462e+00 -2.893373462e+00 1.706165449e+00 1.706165449e+00 2.10 -2.507776707e+00 -2.507776707e+00 -1.194919699e+00 -1.194919699e+00 -2.940779373e+00 -2.940779373e+00 1.143271380e+00 1.143271380e+00 2.12 -2.625109246e+00 -2.625109246e+00 -1.419742060e+00 -1.419742060e+00 -2.975363823e+00 -2.975363823e+00 6.367127310e-01 6.367127310e-01 2.14 -2.722618396e+00 -2.722618396e+00 -1.615832890e+00 -1.615832890e+00 -2.998353284e+00 -2.998353284e+00 1.815846841e-01 1.815846841e-01 2.16 -2.802094313e+00 -2.802094313e+00 -1.785665135e+00 -1.785665135e+00 -3.010880329e+00 -3.010880329e+00 -2.265741399e-01 -2.265741399e-01 2.18 -2.865192083e+00 -2.865192083e+00 -1.931527857e+00 -1.931527857e+00 -3.013990154e+00 -3.013990154e+00 -5.918223306e-01 -5.918223306e-01 2.20 -2.913441065e+00 -2.913441065e+00 -2.055538885e+00 -2.055538885e+00 -3.008646658e+00 -3.008646658e+00 -9.178527306e-01 -9.178527306e-01 2.22 -2.948253621e+00 -2.948253621e+00 -2.159656649e+00 -2.159656649e+00 -2.995738132e+00 -2.995738132e+00 -1.208026154e+00 -1.208026154e+00 2.24 -2.970933265e+00 -2.970933265e+00 -2.245691223e+00 -2.245691223e+00 -2.976082572e+00 -2.976082572e+00 -1.465402045e+00 -1.465402045e+00 2.26 -2.982682288e+00 -2.982682288e+00 -2.315314654e+00 -2.315314654e+00 -2.950432632e+00 -2.950432632e+00 -1.692766341e+00 -1.692766341e+00 2.28 -2.984608858e+00 -2.984608858e+00 -2.370070591e+00 -2.370070591e+00 -2.919480262e+00 -2.919480262e+00 -1.892656775e+00 -1.892656775e+00 2.30 -2.977733671e+00 -2.977733671e+00 -2.411383295e+00 -2.411383295e+00 -2.883861025e+00 -2.883861025e+00 -2.067385844e+00 -2.067385844e+00 2.32 -2.962996143e+00 -2.962996143e+00 -2.440566037e+00 -2.440566037e+00 -2.844158135e+00 -2.844158135e+00 -2.219061825e+00 -2.219061825e+00 2.34 -2.941260195e+00 -2.941260195e+00 -2.458828939e+00 -2.458828939e+00 -2.800906220e+00 -2.800906220e+00 -2.349615091e+00 -2.349615091e+00 2.36 -2.913319654e+00 -2.913319654e+00 -2.467286300e+00 -2.467286300e+00 -2.754594836e+00 -2.754594836e+00 -2.460831758e+00 -2.460831758e+00 2.38 -2.879903287e+00 -2.879903287e+00 -2.466963422e+00 -2.466963422e+00 -2.705671739e+00 -2.705671739e+00 -2.554368848e+00 -2.554368848e+00 2.40 -2.841679499e+00 -2.841679499e+00 -2.458802981e+00 -2.458802981e+00 -2.654545946e+00 -2.654545946e+00 -2.631762959e+00 -2.631762959e+00 2.42 -2.799260713e+00 -2.799260713e+00 -2.443670976e+00 -2.443670976e+00 -2.601590575e+00 -2.601590575e+00 -2.694438349e+00 -2.694438349e+00 2.44 -2.753207456e+00 -2.753207456e+00 -2.422362262e+00 -2.422362262e+00 -2.547145508e+00 -2.547145508e+00 -2.743714491e+00 -2.743714491e+00 2.46 -2.704032162e+00 -2.704032162e+00 -2.395605726e+00 -2.395605726e+00 -2.491519856e+00 -2.491519856e+00 -2.780813152e+00 -2.780813152e+00 2.48 -2.652202725e+00 -2.652202725e+00 -2.364069099e+00 -2.364069099e+00 -2.434994271e+00 -2.434994271e+00 -2.806865011e+00 -2.806865011e+00 2.50 -2.598145800e+00 -2.598145800e+00 -2.328363444e+00 -2.328363444e+00 -2.377823089e+00 -2.377823089e+00 -2.822915859e+00 -2.822915859e+00 2.52 -2.542249886e+00 -2.542249886e+00 -2.289047340e+00 -2.289047340e+00 -2.320236327e+00 -2.320236327e+00 -2.829932386e+00 -2.829932386e+00 2.54 -2.484868189e+00 -2.484868189e+00 -2.246630779e+00 -2.246630779e+00 -2.262441544e+00 -2.262441544e+00 -2.828807610e+00 -2.828807610e+00 2.56 -2.426321295e+00 -2.426321295e+00 -2.201578787e+00 -2.201578787e+00 -2.204625576e+00 -2.204625576e+00 -2.820365939e+00 -2.820365939e+00 2.58 -2.366899652e+00 -2.366899652e+00 -2.154314811e+00 -2.154314811e+00 -2.146956140e+00 -2.146956140e+00 -2.805367915e+00 -2.805367915e+00 2.60 -2.306865884e+00 -2.306865884e+00 -2.105223855e+00 -2.105223855e+00 -2.089583337e+00 -2.089583337e+00 -2.784514641e+00 -2.784514641e+00 2.62 -2.246456938e+00 -2.246456938e+00 -2.054655411e+00 -2.054655411e+00 -2.032641040e+00 -2.032641040e+00 -2.758451927e+00 -2.758451927e+00 2.64 -2.185886089e+00 -2.185886089e+00 -2.002926174e+00 -2.002926174e+00 -1.976248193e+00 -1.976248193e+00 -2.727774156e+00 -2.727774156e+00 2.66 -2.125344793e+00 -2.125344793e+00 -1.950322581e+00 -1.950322581e+00 -1.920510008e+00 -1.920510008e+00 -2.693027903e+00 -2.693027903e+00 2.68 -2.065004419e+00 -2.065004419e+00 -1.897103157e+00 -1.897103157e+00 -1.865519088e+00 -1.865519088e+00 -2.654715312e+00 -2.654715312e+00 2.70 -2.005017851e+00 -2.005017851e+00 -1.843500706e+00 -1.843500706e+00 -1.811356457e+00 -1.811356457e+00 -2.613297253e+00 -2.613297253e+00 2.72 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