# 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 = AgTa3 # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 1.010049801e+03 nan nan 1.08 9.093337912e+02 nan nan 1.10 8.183439871e+02 nan nan 1.12 7.362006355e+02 nan nan 1.14 6.613849362e+02 nan nan 1.16 5.935491581e+02 8.689354441e+02 nan 1.18 5.323319669e+02 7.902930829e+02 1.239015264e+03 1.20 4.772932200e+02 7.168320437e+02 1.126642553e+03 1.22 4.279530274e+02 6.488035950e+02 1.022523677e+03 1.24 3.838193848e+02 5.862449960e+02 9.267090409e+02 1.26 3.444071597e+02 5.290428069e+02 8.390232983e+02 1.28 3.092506474e+02 4.769811185e+02 7.591376778e+02 1.30 2.779114187e+02 4.297779716e+02 6.866245980e+02 1.32 2.499827541e+02 3.871125604e+02 6.209984578e+02 1.34 2.250916387e+02 3.486452755e+02 5.617456876e+02 1.36 2.028990574e+02 3.140322109e+02 5.083464965e+02 1.38 1.830991371e+02 2.829354182e+02 4.602902418e+02 1.40 1.654175465e+02 2.550299152e+02 4.170859303e+02 1.42 1.496094398e+02 2.300082412e+02 3.782690401e+02 1.44 1.354571624e+02 2.075831757e+02 3.434055889e+02 1.46 1.227678734e+02 1.874891030e+02 3.120941705e+02 1.48 1.113711805e+02 1.694823929e+02 2.839665172e+02 1.50 1.011168608e+02 1.533410854e+02 2.586870173e+02 1.52 9.187271190e+01 1.388640969e+02 2.359515170e+02 1.54 8.352255614e+01 1.258701142e+02 2.154856534e+02 1.56 7.596441200e+01 1.141962998e+02 1.970429045e+02 1.58 6.910883212e+01 1.036969006e+02 1.804024960e+02 1.60 6.287740854e+01 9.424182630e+01 1.653672620e+02 1.62 5.720143455e+01 8.571524513e+01 1.517615318e+02 1.64 5.202071322e+01 7.801422862e+01 1.394290922e+02 1.66 4.728250206e+01 7.104746795e+01 1.282312556e+02 1.68 4.294058133e+01 6.473407391e+01 1.180450551e+02 1.70 3.895443403e+01 5.900246760e+01 1.087615752e+02 1.72 3.528852538e+01 5.378936411e+01 1.002844231e+02 1.74 3.191167202e+01 4.903884811e+01 9.252833715e+01 1.76 2.879649013e+01 4.470153824e+01 8.541792939e+01 1.78 2.591891297e+01 4.073383566e+01 7.888655450e+01 1.80 2.325776991e+01 3.709725127e+01 7.287529673e+01 1.82 2.079441928e+01 3.375780556e+01 6.733206616e+01 1.84 1.851242809e+01 3.068549496e+01 6.221079489e+01 1.86 1.639729281e+01 2.785381866e+01 5.747072402e+01 1.88 1.443618861e+01 2.523935997e+01 5.307577279e+01 1.90 1.261769861e+01 2.282141670e+01 4.899398122e+01 1.92 1.093159274e+01 2.058167530e+01 4.519701869e+01 1.94 9.368635530e+00 1.850392401e+01 4.165975112e+01 1.96 7.920348183e+00 1.657380061e+01 3.835986021e+01 1.98 6.578900513e+00 1.477857077e+01 3.527750866e+01 2.00 5.337053206e+00 1.310693339e+01 3.239504612e+01 2.02 4.188106263e+00 1.154884979e+01 2.969675089e+01 2.04 3.125852659e+00 1.009539375e+01 2.716860312e+01 2.06 2.144536609e+00 8.738619952e+00 2.479808560e+01 2.08 1.238815948e+00 7.471448427e+00 2.257400881e+01 2.10 4.037282082e-01 6.287563148e+00 2.048635715e+01 2.12 -3.653400487e-01 5.181322886e+00 1.852615372e+01 2.14 -1.072680982e+00 4.147682790e+00 1.668534123e+01 2.16 -1.722290634e+00 3.182114631e+00 1.495666103e+01 2.18 -2.317891763e+00 2.280495416e+00 1.333348475e+01 2.20 -2.862954620e+00 1.439038102e+00 1.180970911e+01 2.22 -3.360715887e+00 6.542583319e-01 1.037970494e+01 2.24 -3.814195962e+00 -7.705425455e-02 9.038273021e+00 2.26 -4.226214768e+00 -7.578616919e-01 7.780604534e+00 2.28 -4.599406250e+00 -1.390900687e+00 6.602245631e+00 2.30 -4.936233797e+00 -1.978708904e+00 5.499057064e+00 2.32 -5.239015185e+00 -2.523677411e+00 4.467134646e+00 2.34 -5.509939564e+00 -3.028082667e+00 3.502760445e+00 2.36 -5.751074559e+00 -3.494092788e+00 2.602392604e+00 2.38 -5.964372563e+00 -3.923772356e+00 1.762657387e+00 2.40 -6.151676711e+00 -4.319087010e+00 9.803415878e-01 2.42 -6.314726569e+00 -4.681907843e+00 2.523852688e-01 2.44 -6.455163532e+00 -5.014015606e+00 -4.241251831e-01 2.46 -6.574535961e+00 -5.317104734e+00 -1.051963691e+00 2.48 -6.674304049e+00 -5.592787189e+00 -1.633770832e+00 2.50 -6.755844458e+00 -5.842596141e+00 -2.172059902e+00 2.52 -6.820454721e+00 -6.067989487e+00 -2.669222710e+00 2.54 -6.869357413e+00 -6.270353208e+00 -3.127535123e+00 2.56 -6.903704128e+00 -6.451004585e+00 -3.549162357e+00 2.58 -6.924579244e+00 -6.611195269e+00 -3.936164042e+00 2.60 -6.933003503e+00 -6.752114213e+00 -4.290499058e+00 2.62 -6.929937412e+00 -6.874890470e+00 -4.614030158e+00 2.64 -6.916284468e+00 -6.980595867e+00 -4.908528388e+00 2.66 -6.892894223e+00 -7.070247552e+00 -5.175677305e+00 2.68 -6.860565192e+00 -7.144810427e+00 -5.417077019e+00 2.70 -6.820047613e+00 -7.205199460e+00 -5.634248039e+00 2.72 -6.772046069e+00 -7.252281893e+00 -5.828634963e+00 2.74 -6.717221974e+00 -7.286879338e+00 -6.001609994e+00 2.76 -6.656195931e+00 -7.309769768e+00 -6.154476305e+00 2.78 -6.589549970e+00 -7.321689406e+00 -6.288471247e+00 2.80 -6.517829678e+00 -7.323334517e+00 -6.404769423e+00 2.82 -6.441546205e+00 -7.315363096e+00 -6.504485611e+00 2.84 -6.361178182e+00 -7.298396460e+00 -6.588677574e+00 2.86 -6.277173530e+00 -7.273020745e+00 -6.658348722e+00 2.88 -6.189951179e+00 -7.239788299e+00 -6.714450677e+00 2.90 -6.099902697e+00 -7.199218980e+00 -6.757885702e+00 2.92 -6.007393835e+00 -7.151801347e+00 -6.789509038e+00 2.94 -5.912765993e+00 -7.097993748e+00 -6.810131121e+00 2.96 -5.816337603e+00 -7.038225286e+00 -6.820519707e+00 2.98 -5.718405448e+00 -6.972896676e+00 -6.821401903e+00 3.00 -5.619245908e+00 -6.902380950e+00 -6.813466096e+00 3.02 -5.519116133e+00 -6.827024025e+00 -6.797363801e+00 3.04 -5.418255171e+00 -6.747145095e+00 -6.773711429e+00 3.06 -5.316885016e+00 -6.663036814e+00 -6.743091964e+00 3.08 -5.215211619e+00 -6.574965250e+00 -6.706056570e+00 3.10 -5.113425827e+00 -6.483169540e+00 -6.663126126e+00 3.12 -5.011704288e+00 -6.387861178e+00 -6.614792683e+00 3.14 -4.910210295e+00 -6.289222847e+00 -6.561520866e+00 3.16 -4.809094589e+00 -6.187406642e+00 -6.503749198e+00 3.18 -4.708496120e+00 -6.082531499e+00 -6.441891371e+00 3.20 -4.608542763e+00 -5.974679547e+00 -6.376337459e+00 3.22 -4.509351996e+00 -5.863890965e+00 -6.307455073e+00 3.24 -4.411031539e+00 -5.750156717e+00 -6.235590457e+00 3.26 -4.313679960e+00 -5.633408210e+00 -6.161069545e+00 3.28 -4.217387246e+00 -5.513502332e+00 -6.084198957e+00 3.30 -4.122235337e+00 -5.390199351e+00 -6.005266956e+00 3.32 -4.028298637e+00 -5.263129328e+00 -5.924544356e+00 3.34 -3.935644491e+00 -5.131739255e+00 -5.842285394e+00 3.36 -3.844333635e+00 -4.995206008e+00 -5.758728549e+00 3.38 -3.754420620e+00 -4.852284605e+00 -5.674097337e+00 3.40 -3.665954206e+00 -4.701023206e+00 -5.588601057e+00 3.42 -3.578977746e+00 -4.538171271e+00 -5.502435512e+00 3.44 -3.493529526e+00 -4.357761078e+00 -5.415783682e+00 3.46 -3.409643103e+00 -4.146849926e+00 -5.328816383e+00 3.48 -3.327347612e+00 -3.865848482e+00 -5.241692879e+00 3.50 -3.246668053e+00 -3.344379873e+00 -5.154561475e+00 3.52 -3.167625563e+00 -3.065113334e+00 -5.067560076e+00 3.54 -3.090237673e+00 -2.943517369e+00 -4.980816726e+00 3.56 -3.014518536e+00 -2.855662171e+00 -4.894450112e+00 3.58 -2.940479154e+00 -2.775108113e+00 -4.808570054e+00 3.60 -2.868127581e+00 -2.697025290e+00 -4.723277965e+00 3.62 -2.797469111e+00 -2.620601078e+00 -4.638667294e+00 3.64 -2.728506460e+00 -2.545706785e+00 -4.554823941e+00 3.66 -2.661239924e+00 -2.472322768e+00 -4.471826660e+00 3.68 -2.595667537e+00 -2.400444645e+00 -4.389747441e+00 3.70 -2.531785210e+00 -2.330068656e+00 -4.308651868e+00 3.72 -2.469586859e+00 -2.261189528e+00 -4.228599469e+00 3.74 -2.409064530e+00 -2.193800286e+00 -4.149644043e+00 3.76 -2.350208508e+00 -2.127892334e+00 -4.071833974e+00 3.78 -2.293007421e+00 -2.063455580e+00 -3.995212531e+00 3.80 -2.237448337e+00 -2.000478552e+00 -3.919818151e+00 3.82 -2.183516849e+00 -1.938948523e+00 -3.845684714e+00 3.84 -2.131197164e+00 -1.878851610e+00 -3.772841798e+00 3.86 -2.080472176e+00 -1.820172882e+00 -3.701314927e+00 3.88 -2.031323537e+00 -1.762896456e+00 -3.631125811e+00 3.90 -1.983731730e+00 -1.707005589e+00 -3.562292562e+00 3.92 -1.937676130e+00 -1.652482759e+00 -3.494829915e+00 3.94 -1.893135068e+00 -1.599309751e+00 -3.428749431e+00 3.96 -1.850085887e+00 -1.547467731e+00 -3.364059688e+00 3.98 -1.808505003e+00 -1.496937317e+00 -3.300766471e+00 4.00 -1.768367960e+00 -1.447698644e+00 -3.238872949e+00 4.02 -1.729649484e+00 -1.399731430e+00 -3.178379841e+00 4.04 -1.692323540e+00 -1.353015031e+00 -3.119285581e+00 4.06 -1.656363384e+00 -1.307528500e+00 -3.061586468e+00 4.08 -1.621741619e+00 -1.263250635e+00 -3.005276818e+00 4.10 -1.588430251e+00 -1.220160028e+00 -2.950349100e+00 4.12 -1.556400743e+00 -1.178235111e+00 -2.896794070e+00 4.14 -1.525624070e+00 -1.137454197e+00 -2.844600901e+00 4.16 -1.496070779e+00 -1.097795520e+00 -2.793757301e+00 4.18 -1.467711043e+00 -1.059237270e+00 -2.744249632e+00 4.20 -1.440514722e+00 -1.021757626e+00 -2.696063019e+00 4.22 -1.414451418e+00 -9.853347897e-01 -2.649181453e+00 4.24 -1.389490534e+00 -9.499470146e-01 -2.603587895e+00 4.26 -1.365601336e+00 -9.155726306e-01 -2.559264368e+00 4.28 -1.342753006e+00 -8.821900704e-01 -2.516192048e+00 4.30 -1.320914704e+00 -8.497778923e-01 -2.474351353e+00 4.32 -1.300055621e+00 -8.183148012e-01 -2.433722018e+00 4.34 -1.280145037e+00 -7.877796680e-01 -2.394283181e+00 4.36 -1.261152378e+00 -7.581515473e-01 -2.356013449e+00 4.38 -1.243047262e+00 -7.294096938e-01 -2.318890973e+00 4.40 -1.225799556e+00 -7.015335771e-01 -2.282893509e+00 4.42 -1.209379421e+00 -6.745028949e-01 -2.247998484e+00 4.44 -1.193757359e+00 -6.482975852e-01 -2.214183054e+00 4.46 -1.178904256e+00 -6.228978377e-01 -2.181424159e+00 4.48 -1.164791426e+00 -5.982841030e-01 -2.149698573e+00 4.50 -1.151390641e+00 -5.744371017e-01 -2.118982957e+00 4.52 -1.138674174e+00 -5.513378319e-01 -2.089253901e+00 4.54 -1.126614824e+00 -5.289675765e-01 -2.060487972e+00 4.56 -1.115185948e+00 -5.073079085e-01 -2.032661749e+00 4.58 -1.104361483e+00 -4.863406964e-01 -2.005751863e+00 4.60 -1.094115970e+00 -4.660481087e-01 -1.979735033e+00 4.62 -1.084424570e+00 -4.464126170e-01 -1.954588098e+00 4.64 -1.075263083e+00 -4.274169996e-01 -1.930288046e+00 4.66 -1.066607956e+00 -4.090443429e-01 -1.906812043e+00 4.68 -1.058436297e+00 -3.912780441e-01 -1.884137459e+00 4.70 -1.050725879e+00 -3.741018116e-01 -1.862241890e+00 4.72 -1.043455144e+00 -3.574996657e-01 -1.841103183e+00 4.74 -1.036603208e+00 -3.414559391e-01 -1.820699451e+00 4.76 -1.030149858e+00 -3.259552766e-01 -1.801009096e+00 4.78 -1.024075549e+00 -3.109826338e-01 -1.782010820e+00 4.80 -1.018361402e+00 -2.965232768e-01 -1.763683645e+00 4.82 -1.012989196e+00 -2.825627802e-01 -1.746006923e+00 4.84 -1.007941361e+00 -2.690870256e-01 -1.728960346e+00 4.86 -1.003200969e+00 -2.560821995e-01 -1.712523960e+00 4.88 -9.987517244e-01 -2.435347910e-01 -1.696678171e+00 4.90 -9.945779502e-01 -2.314315891e-01 -1.681403753e+00 4.92 -9.906645780e-01 -2.197596798e-01 -1.666681856e+00 4.94 -9.869971338e-01 -2.085064435e-01 -1.652494009e+00 4.96 -9.835617243e-01 -1.976595515e-01 -1.638822125e+00 4.98 -9.803450226e-01 -1.872069622e-01 -1.625648506e+00 5.00 -9.881690349e-01 -1.771369185e-01 -1.612955843e+00 5.02 -1.129446371e+00 -1.674379433e-01 -1.600727219e+00 5.04 -1.468821136e+00 -1.580988360e-01 -1.588946109e+00 5.06 -1.736585041e+00 -1.491086686e-01 -1.577596378e+00 5.08 -1.735183339e+00 -1.404567816e-01 -1.566662286e+00 5.10 -1.728914156e+00 -1.321327800e-01 -1.556128481e+00 5.12 -1.722736400e+00 -1.241265290e-01 -1.545980000e+00 5.14 -1.716645674e+00 -1.164281498e-01 -1.536202264e+00 5.16 -1.710637750e+00 -1.090280154e-01 -1.526781078e+00 5.18 -1.704708560e+00 -1.019167462e-01 -1.517702627e+00 5.20 -1.698854192e+00 -9.508520551e-02 -1.508953470e+00 5.22 -1.693070886e+00 -8.852449540e-02 -1.500520539e+00 5.24 -1.687355032e+00 -8.222595213e-02 -1.492391130e+00 5.26 -1.681703159e+00 -7.618114175e-02 -1.484552903e+00 5.28 -1.676111937e+00 -7.038185574e-02 -1.476993876e+00 5.30 -1.670578168e+00 -6.482010652e-02 -1.469702415e+00 5.32 -1.665098788e+00 -5.948812307e-02 -1.462667234e+00 5.34 -1.659670853e+00 -5.437834655e-02 -1.455877387e+00 5.36 -1.654291546e+00 -4.948342588e-02 -1.449322263e+00 5.38 -1.648958164e+00 -4.479621344e-02 -1.442991577e+00 5.40 -1.643668121e+00 -4.030976071e-02 -1.436875367e+00 5.42 -1.638418941e+00 -3.601731396e-02 -1.430963988e+00 5.44 -1.633208251e+00 -3.191231005e-02 -1.425248102e+00 5.46 -1.628034036e+00 -2.798837217e-02 -1.419718677e+00 5.48 -1.623208486e+00 -2.423930565e-02 -1.414366974e+00 5.50 -1.621025452e+00 -2.065909386e-02 -1.409184547e+00 5.52 -1.623175872e+00 -1.724189413e-02 -1.404163231e+00 5.54 -1.617748764e+00 -1.398203368e-02 -1.399295140e+00 5.56 -1.610086401e+00 -1.087400566e-02 -1.394572659e+00 5.58 -1.604954930e+00 -7.912465195e-03 -1.389988434e+00 5.60 -1.599838638e+00 -5.092225545e-03 -1.385535372e+00 5.62 -1.594736682e+00 -2.408254253e-03 -1.381206629e+00 5.64 -1.589648256e+00 1.443306064e-04 -1.376995608e+00 5.66 -1.584572593e+00 2.570264134e-03 -1.372895949e+00 5.68 -1.579508961e+00 4.874138253e-03 -1.368901524e+00 5.70 -1.574456663e+00 7.060405290e-03 -1.365006434e+00 5.72 -1.569415034e+00 9.133381509e-03 -1.361204996e+00 5.74 -1.564383444e+00 1.109725057e-02 -1.357491746e+00 5.76 -1.559361294e+00 1.295606692e-02 -1.353861424e+00 5.78 -1.554348014e+00 1.471375916e-02 -1.350308975e+00 5.80 -1.549343066e+00 1.637413330e-02 -1.346829540e+00 5.82 -1.544345938e+00 1.794087599e-02 -1.343418450e+00 5.84 -1.539356149e+00 1.941755767e-02 -1.340071223e+00 5.86 -1.534373242e+00 2.080763565e-02 -1.336783558e+00 5.88 -1.529396786e+00 2.211445716e-02 -1.333551325e+00 5.90 -1.524426377e+00 2.334126230e-02 -1.330370567e+00 5.92 -1.519461633e+00 2.449118697e-02 -1.327237491e+00 5.94 -1.514502197e+00 2.556726571e-02 -1.324148461e+00 5.96 -1.509547733e+00 2.657243446e-02 -1.321099998e+00 5.98 -1.504597928e+00 2.750953332e-02 -1.318088770e+00 6.00 -1.499652490e+00 2.838130921e-02 -1.315111593e+00