# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1989--Wang-Z-Q-Stroud-D-Markworth-A-J--Cd-Te # implementation = 1989--Wang-Z-Q--Cd-Te--LAMMPS--ipr1 # composition = CdTe3 # 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 2.260730008e+04 nan nan 0.86 1.960216721e+04 nan nan 0.88 1.704737980e+04 nan nan 0.90 1.487163796e+04 nan nan 0.92 1.301368703e+04 2.205220868e+04 nan 0.94 1.141875665e+04 1.936775287e+04 2.300735417e+04 0.96 1.004290833e+04 1.706827618e+04 2.027286511e+04 0.98 8.852284962e+03 1.508007706e+04 1.790617963e+04 1.00 7.820844568e+03 1.334832076e+04 1.584475928e+04 1.02 6.925558672e+03 1.183193686e+04 1.404304494e+04 1.04 6.145734674e+03 1.049957646e+04 1.246580127e+04 1.06 5.464750232e+03 9.329916924e+03 1.108537622e+04 1.08 4.868611377e+03 8.306565287e+03 9.878341920e+03 1.10 4.345709105e+03 7.412544842e+03 8.822999843e+03 1.12 3.886950188e+03 6.630811518e+03 7.900388127e+03 1.14 3.483838750e+03 5.946613045e+03 7.093496116e+03 1.16 3.127941815e+03 5.347670566e+03 6.384655783e+03 1.18 2.812262981e+03 4.822438152e+03 5.756661142e+03 1.20 2.531756588e+03 4.359433121e+03 5.196182158e+03 1.22 2.282206165e+03 3.947328495e+03 4.694538857e+03 1.24 2.059486402e+03 3.576218330e+03 4.245306424e+03 1.26 1.859919461e+03 3.239462219e+03 3.842957813e+03 1.28 1.680744676e+03 2.933651365e+03 3.482534522e+03 1.30 1.520107472e+03 2.656806380e+03 3.159506343e+03 1.32 1.376529337e+03 2.407190359e+03 2.869836706e+03 1.34 1.248420046e+03 2.183044982e+03 2.609765944e+03 1.36 1.134022766e+03 1.982359441e+03 2.375797430e+03 1.38 1.031614884e+03 1.802777581e+03 2.164861754e+03 1.40 9.397470287e+02 1.641787115e+03 1.974250672e+03 1.42 8.573248900e+02 1.497053332e+03 1.801663450e+03 1.44 7.834628745e+02 1.366698546e+03 1.645439381e+03 1.46 7.172961975e+02 1.249280289e+03 1.504468281e+03 1.48 6.578940336e+02 1.143537317e+03 1.377763279e+03 1.50 6.042820862e+02 1.048306609e+03 1.264200228e+03 1.52 5.555267296e+02 9.626160777e+02 1.162500338e+03 1.54 5.108121825e+02 8.856872256e+02 1.071251999e+03 1.56 4.694850614e+02 8.167808750e+02 9.889380361e+02 1.58 4.310904218e+02 7.550525967e+02 9.140308501e+02 1.60 3.953805517e+02 6.995350398e+02 8.451805853e+02 1.62 3.622520252e+02 6.491951871e+02 7.814121120e+02 1.64 3.316519858e+02 6.030329064e+02 7.221847770e+02 1.66 3.035198394e+02 5.601981144e+02 6.672376380e+02 1.68 2.777719949e+02 5.200750230e+02 6.163761597e+02 1.70 2.542991653e+02 4.822865776e+02 5.693894808e+02 1.72 2.329653192e+02 4.466365987e+02 5.260544224e+02 1.74 2.136084034e+02 4.130325976e+02 4.861512472e+02 1.76 1.960438716e+02 3.814118239e+02 4.494715133e+02 1.78 1.800721282e+02 3.517069911e+02 4.158090260e+02 1.80 1.654904453e+02 3.238455372e+02 3.849396442e+02 1.82 1.521082660e+02 2.977568781e+02 3.566103620e+02 1.84 1.397622297e+02 2.733804143e+02 3.305459070e+02 1.86 1.283258207e+02 2.506704513e+02 3.064666834e+02 1.88 1.177108797e+02 2.295939552e+02 2.841140726e+02 1.90 1.078616826e+02 2.101214323e+02 2.632776380e+02 1.92 9.874372135e+01 1.922179063e+02 2.438127234e+02 1.94 9.033267997e+01 1.758391136e+02 2.256353645e+02 1.96 8.260677422e+01 1.609305977e+02 2.086945842e+02 1.98 7.554177743e+01 1.474273147e+02 1.929436241e+02 2.00 6.910923497e+01 1.352534773e+02 1.783281971e+02 2.02 6.327644429e+01 1.243227477e+02 1.647856498e+02 2.04 5.800689306e+01 1.145389374e+02 1.522465981e+02 2.06 5.326104775e+01 1.057974116e+02 1.406378037e+02 2.08 4.899752215e+01 9.798739185e+01 1.298863599e+02 2.10 4.517453543e+01 9.099522749e+01 1.199248678e+02 2.12 4.175135808e+01 8.470841533e+01 1.106965450e+02 2.14 3.868920384e+01 7.901972051e+01 1.021583625e+02 2.16 3.595101355e+01 7.383057110e+01 9.428014303e+01 2.18 3.350018900e+01 6.905357567e+01 8.703931039e+01 2.20 3.129944194e+01 6.461532090e+01 8.041433164e+01 2.22 2.931111769e+01 6.046016892e+01 7.438080576e+01 2.24 2.749893092e+01 5.655265151e+01 6.891040589e+01 2.26 2.583015639e+01 5.287506076e+01 6.397066137e+01 2.28 2.427748065e+01 4.942035768e+01 5.952484891e+01 2.30 2.281974883e+01 4.618475610e+01 5.553201134e+01 2.32 2.144119776e+01 4.316405135e+01 5.194719452e+01 2.34 2.012981469e+01 4.035289987e+01 4.872202644e+01 2.36 1.887620544e+01 3.774469822e+01 4.580579030e+01 2.38 1.767337816e+01 3.533146128e+01 4.314713871e+01 2.40 1.651651432e+01 3.310371448e+01 4.069651983e+01 2.42 1.540230897e+01 3.105041955e+01 3.840918847e+01 2.44 1.432833648e+01 2.915895618e+01 3.624833205e+01 2.46 1.329282498e+01 2.741518981e+01 3.418742610e+01 2.48 1.229465000e+01 2.580366290e+01 3.221072416e+01 2.50 1.133322943e+01 2.430795039e+01 3.031125474e+01 2.52 1.040830253e+01 2.291121418e+01 2.848707394e+01 2.54 9.519724726e+00 2.159696816e+01 2.673786665e+01 2.56 8.667371076e+00 2.035001453e+01 2.506341404e+01 2.58 7.851117613e+00 1.915742938e+01 2.346336496e+01 2.60 7.070837713e+00 1.800937464e+01 2.193723869e+01 2.62 6.326397411e+00 1.689944522e+01 2.048440383e+01 2.64 5.617650474e+00 1.582432373e+01 1.910405216e+01 2.66 4.944433427e+00 1.478279796e+01 1.779517169e+01 2.68 4.306560542e+00 1.377460347e+01 1.655651954e+01 2.70 3.703818798e+00 1.279967554e+01 1.538659544e+01 2.72 3.135962815e+00 1.185794206e+01 1.428361678e+01 2.74 2.602709784e+00 1.094933029e+01 1.324549677e+01 2.76 2.103734420e+00 1.007377346e+01 1.226982759e+01 2.78 1.638663950e+00 9.231207957e+00 1.135387102e+01 2.80 1.207073192e+00 8.421569690e+00 1.049455979e+01 2.82 8.084797495e-01 7.644790548e+00 9.688513211e+00 2.84 4.423393927e-01 6.900794728e+00 8.932071521e+00 2.86 1.080416741e-01 6.189495043e+00 8.221353279e+00 2.88 -1.950941408e-01 5.510789171e+00 7.552339665e+00 2.90 -4.678227460e-01 4.864555848e+00 6.920987907e+00 2.92 -7.109759761e-01 4.250651017e+00 6.323372522e+00 2.94 -9.254653891e-01 3.668903923e+00 5.755847222e+00 2.96 -1.112284131e+00 3.119113189e+00 5.215211979e+00 2.98 -1.272507952e+00 2.601042851e+00 4.698859745e+00 3.00 -1.407295242e+00 2.114418405e+00 4.204868904e+00 3.02 -1.517885914e+00 1.658922871e+00 3.732006999e+00 3.04 -1.605599012e+00 1.234192893e+00 3.279627186e+00 3.06 -1.671828854e+00 8.398149387e-01 2.847476087e+00 3.08 -1.718039566e+00 4.753216104e-01 2.435478626e+00 3.10 -1.745757856e+00 1.401881383e-01 2.043584293e+00 3.12 -1.756563882e+00 -1.661708953e-01 1.671713031e+00 3.14 -1.752080110e+00 -4.444045290e-01 1.319760924e+00 3.16 -1.733958070e+00 -6.952280135e-01 9.876097463e-01 3.18 -1.703862990e+00 -9.194249313e-01 6.751276381e-01 3.20 -1.663456331e+00 -1.117848742e+00 3.821674254e-01 3.22 -1.614376357e+00 -1.291423637e+00 1.085648080e-01 3.24 -1.558216958e+00 -1.441144582e+00 -1.458634553e-01 3.26 -1.496505111e+00 -1.568076398e+00 -3.813213556e-01 3.28 -1.430677545e+00 -1.673351739e+00 -5.980354301e-01 3.30 -1.362057391e+00 -1.758167798e+00 -7.962565355e-01 3.32 -1.291831910e+00 -1.823781585e+00 -9.762615884e-01 3.34 -1.221032720e+00 -1.871503593e+00 -1.138355260e+00 3.36 -1.150520350e+00 -1.902689709e+00 -1.282871612e+00 3.38 -1.080975327e+00 -1.918731202e+00 -1.410175652e+00 3.40 -1.012898308e+00 -1.921042692e+00 -1.520664800e+00 3.42 -9.466217661e-01 -1.911048019e+00 -1.614770231e+00 3.44 -8.823351330e-01 -1.890164037e+00 -1.692958083e+00 3.46 -8.201237013e-01 -1.859782435e+00 -1.755730496e+00 3.48 -7.600185795e-01 -1.821249887e+00 -1.803626460e+00 3.50 -7.020506489e-01 -1.775846997e+00 -1.837222433e+00 3.52 -6.462967824e-01 -1.724766803e+00 -1.857132702e+00 3.54 -5.929043162e-01 -1.669093922e+00 -1.864009454e+00 3.56 -5.420839255e-01 -1.609785825e+00 -1.858542509e+00 3.58 -4.940737883e-01 -1.547658106e+00 -1.841458682e+00 3.60 -4.490933157e-01 -1.483376011e+00 -1.813520736e+00 3.62 -4.073081351e-01 -1.417454640e+00 -1.775525880e+00 3.64 -3.688133233e-01 -1.350270079e+00 -1.728303769e+00 3.66 -3.336274273e-01 -1.282082864e+00 -1.672713971e+00 3.68 -3.016907088e-01 -1.213073473e+00 -1.609642864e+00 3.70 -2.728665569e-01 -1.143386720e+00 -1.539999918e+00 3.72 -2.469467942e-01 -1.073178425e+00 -1.464713345e+00 3.74 -2.236617279e-01 -1.002654604e+00 -1.384725091e+00 3.76 -2.026955899e-01 -9.320928853e-01 -1.300985151e+00 3.78 -1.837074756e-01 -8.618403698e-01 -1.214445210e+00 3.80 -1.663569002e-01 -7.922918649e-01 -1.126051630e+00 3.82 -1.503316051e-01 -7.238618247e-01 -1.036737788e+00 3.84 -1.353734598e-01 -6.569634461e-01 -9.474158367e-01 3.86 -1.212968749e-01 -5.919980142e-01 -8.589679344e-01 3.88 -1.079942579e-01 -5.293492746e-01 -7.722370472e-01 3.90 -9.542602796e-02 -4.693786253e-01 -6.880174267e-01 3.92 -8.359863058e-02 -4.124201234e-01 -6.070449098e-01 3.94 -7.253985284e-02 -3.587752782e-01 -5.299872021e-01 3.96 -6.228103095e-02 -3.087077043e-01 -4.574343417e-01 3.98 -5.284885808e-02 -2.624377308e-01 -3.898895639e-01 4.00 -4.426274223e-02 -2.201370900e-01 -3.277608190e-01 4.02 -3.653362678e-02 -1.819238479e-01 -2.713532296e-01 4.04 -2.966299029e-02 -1.478577770e-01 -2.208628075e-01 4.06 -2.364193123e-02 -1.179364287e-01 -1.763717982e-01 4.08 -1.845040229e-02 -9.209222288e-02 -1.378460742e-01 4.10 -1.405668200e-02 -7.019094164e-02 -1.051350639e-01 4.12 -1.041718956e-02 -5.203209013e-02 -7.797477435e-02 4.14 -7.476764674e-03 -3.735164902e-02 -5.599453771e-02 4.16 -5.169542003e-03 -2.582777718e-02 -3.872814465e-02 4.18 -3.420542307e-03 -1.708998878e-02 -2.562998743e-02 4.20 -2.148068881e-03 -1.073217757e-02 -1.609663783e-02 4.22 -1.266926339e-03 -6.329528479e-03 -9.493836003e-03 4.24 -6.923575534e-04 -3.458782769e-03 -5.188067482e-03 4.26 -3.444203986e-04 -1.720484062e-03 -2.580706208e-03 4.28 -1.523147857e-04 -7.608012059e-04 -1.141199014e-03 4.30 -5.797362854e-05 -2.895520926e-04 -4.343278648e-04 4.32 -1.814735491e-05 -9.063106580e-05 -1.359465819e-04 4.34 -4.373982863e-06 -2.184283824e-05 -3.276425681e-05 4.36 -7.350551623e-07 -3.670463811e-06 -5.505695708e-06 4.38 -7.362973351e-08 -3.676410930e-07 -5.514616395e-07 4.40 -3.379295266e-09 -1.687203735e-08 -2.530805602e-08 4.42 -4.406780995e-11 -2.200058165e-10 -3.300087247e-10 4.44 -6.202737410e-14 -3.096478819e-13 -4.644718228e-13 4.46 -9.420075511e-19 -4.702316075e-18 -7.053474112e-18 4.48 -1.209988369e-28 -6.039653411e-28 -9.059480117e-28 4.50 -1.620545058e-60 -8.088462406e-60 -1.213269361e-59 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.58 0.000000000e+00 0.000000000e+00 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