# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Zhou-X-W-Ward-D-K-Martin-J-E-et-al--Zn-Cd-Hg-S-Se-Te # implementation = 2013--Zhou-X-W--Zn-Cd-Hg-S-Se-Te--LAMMPS--ipr1 # composition = CdSe3 # 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 3.212269500e+04 nan nan 0.84 2.779740592e+04 nan nan 0.86 2.414387379e+04 nan nan 0.88 2.103306884e+04 3.550898560e+04 nan 0.90 1.836942925e+04 3.105163956e+04 nan 0.92 1.608120423e+04 2.722275207e+04 3.224108196e+04 0.94 1.411429265e+04 2.391227137e+04 2.833430336e+04 0.96 1.242227988e+04 2.104534079e+04 2.496336900e+04 0.98 1.096235932e+04 1.856004722e+04 2.204870904e+04 1.00 9.699817232e+03 1.640451649e+04 1.952520316e+04 1.02 8.605152117e+03 1.453869476e+04 1.733727077e+04 1.04 7.652105734e+03 1.292735675e+04 1.543137771e+04 1.06 6.819496889e+03 1.153385608e+04 1.376127172e+04 1.08 6.089753339e+03 1.032098971e+04 1.229324422e+04 1.10 5.446438326e+03 9.254819768e+03 1.100013636e+04 1.12 4.875196097e+03 8.309248865e+03 9.856900435e+03 1.14 4.365314636e+03 7.466866801e+03 8.842671464e+03 1.16 3.909728415e+03 6.714653717e+03 7.941788307e+03 1.18 3.503437821e+03 6.041814303e+03 7.142155779e+03 1.20 3.142189604e+03 5.439873482e+03 6.432961600e+03 1.22 2.822015485e+03 4.901719826e+03 5.803528604e+03 1.24 2.538947130e+03 4.420538400e+03 5.243413964e+03 1.26 2.289035998e+03 3.989993086e+03 4.743192902e+03 1.28 2.068519728e+03 3.604875015e+03 4.295432191e+03 1.30 1.873834652e+03 3.261032005e+03 3.894853508e+03 1.32 1.701679322e+03 2.954675497e+03 3.537194020e+03 1.34 1.549053640e+03 2.682155305e+03 3.218361536e+03 1.36 1.413114931e+03 2.440097655e+03 2.934322761e+03 1.38 1.291089050e+03 2.225363078e+03 2.681033042e+03 1.40 1.180439415e+03 2.034831509e+03 2.454316719e+03 1.42 1.079199894e+03 1.865327935e+03 2.250080524e+03 1.44 9.861388882e+02 1.713757887e+03 2.064862360e+03 1.46 9.005392354e+02 1.577267992e+03 1.896156117e+03 1.48 8.219323244e+02 1.453365908e+03 1.742122525e+03 1.50 7.499851685e+02 1.340006909e+03 1.601190458e+03 1.52 6.844113519e+02 1.235594946e+03 1.472034595e+03 1.54 6.248865820e+02 1.138914696e+03 1.353643898e+03 1.56 5.710104367e+02 1.049033750e+03 1.245263558e+03 1.58 5.223024596e+02 9.652448995e+02 1.146228294e+03 1.60 4.782155839e+02 8.870566210e+02 1.055830213e+03 1.62 4.381704528e+02 8.141499164e+02 9.732911347e+02 1.64 4.016129539e+02 7.463106984e+02 8.977904304e+02 1.66 3.680797739e+02 6.833669361e+02 8.285149169e+02 1.68 3.372323559e+02 6.251498447e+02 7.647195171e+02 1.70 3.088294399e+02 5.714844091e+02 7.057827863e+02 1.72 2.826774882e+02 5.221918674e+02 6.512280577e+02 1.74 2.586114125e+02 4.770936314e+02 6.006853442e+02 1.76 2.364902104e+02 4.360116285e+02 5.538328658e+02 1.78 2.161914084e+02 3.987618065e+02 5.103817534e+02 1.80 1.976080377e+02 3.651426706e+02 4.700877150e+02 1.82 1.806475181e+02 3.349262698e+02 4.327560535e+02 1.84 1.652272311e+02 3.078566754e+02 3.982310209e+02 1.86 1.512670252e+02 2.836545646e+02 3.663747078e+02 1.88 1.386835009e+02 2.620255661e+02 3.370503968e+02 1.90 1.273883532e+02 2.426706220e+02 3.101179600e+02 1.92 1.172885197e+02 2.252954307e+02 2.854354060e+02 1.94 1.082863900e+02 2.096176873e+02 2.628609284e+02 1.96 1.002800547e+02 1.953767389e+02 2.422549752e+02 1.98 9.316403377e+01 1.823488812e+02 2.234829646e+02 2.00 8.683063700e+01 1.703583997e+02 2.064182752e+02 2.02 8.117170656e+01 1.592727482e+02 1.909435038e+02 2.04 7.608054231e+01 1.489864744e+02 1.769480025e+02 2.06 7.145436046e+01 1.394103990e+02 1.643217772e+02 2.08 6.719812173e+01 1.304702320e+02 1.529486196e+02 2.10 6.322988418e+01 1.221076710e+02 1.427027308e+02 2.12 5.948564833e+01 1.142801947e+02 1.334504804e+02 2.14 5.592052299e+01 1.069578016e+02 1.250560272e+02 2.16 5.250577799e+01 1.001172322e+02 1.173894893e+02 2.18 4.922464748e+01 9.373656108e+01 1.103359732e+02 2.20 4.606847202e+01 8.779250926e+01 1.038020273e+02 2.22 4.303290978e+01 8.225998436e+01 9.771558565e+01 2.24 4.011522416e+01 7.711224020e+01 9.201927088e+01 2.26 3.731320546e+01 7.232119058e+01 8.666332089e+01 2.28 3.462488696e+01 6.785781388e+01 8.160379901e+01 2.30 3.204844663e+01 6.369266930e+01 7.680416787e+01 2.32 2.958217617e+01 5.979646233e+01 7.223672077e+01 2.34 2.722446297e+01 5.614059530e+01 6.788271512e+01 2.36 2.497377149e+01 5.269766855e+01 6.373087490e+01 2.38 2.282862519e+01 4.944196135e+01 5.977463617e+01 2.40 2.078758885e+01 4.635000817e+01 5.600933612e+01 2.42 1.884925058e+01 4.340134824e+01 5.243052498e+01 2.44 1.701220567e+01 4.057932796e+01 4.903347512e+01 2.46 1.527503947e+01 3.787163021e+01 4.581313395e+01 2.48 1.363631095e+01 3.527022047e+01 4.276410154e+01 2.50 1.209453704e+01 3.277059803e+01 3.988061251e+01 2.52 1.064817686e+01 3.037054521e+01 3.715652562e+01 2.54 9.295616578e+00 2.806886541e+01 3.458532917e+01 2.56 8.035154879e+00 2.586460122e+01 3.216016359e+01 2.58 6.864988594e+00 2.375679898e+01 2.987386382e+01 2.60 5.783199509e+00 2.174450317e+01 2.771902237e+01 2.62 4.787741665e+00 1.982675676e+01 2.568807230e+01 2.64 3.876429720e+00 1.800258871e+01 2.377338670e+01 2.66 3.046928447e+00 1.627099928e+01 2.196738834e+01 2.68 2.296743476e+00 1.463094568e+01 2.026266080e+01 2.70 1.623213876e+00 1.308132765e+01 1.865205373e+01 2.72 1.023506118e+00 1.162097308e+01 1.712877674e+01 2.74 4.946105473e-01 1.024862333e+01 1.568648906e+01 2.76 3.333998914e-02 8.962920988e+00 1.431939972e+01 2.78 -3.636688748e-01 7.762393456e+00 1.302238134e+01 2.80 -6.999511343e-01 6.645441552e+00 1.179109412e+01 2.82 -9.792059582e-01 5.610326345e+00 1.062207259e+01 2.84 -1.205285274e+00 4.655156981e+00 9.512734506e+00 2.86 -1.382178539e+00 3.777880957e+00 8.461290803e+00 2.88 -1.513993354e+00 2.976274288e+00 7.466554819e+00 2.90 -1.604931751e+00 2.247933526e+00 6.527700000e+00 2.92 -1.659262033e+00 1.590271794e+00 5.644028133e+00 2.94 -1.681286192e+00 1.000515416e+00 4.814823047e+00 2.96 -1.675303019e+00 4.757049303e-01 4.039300495e+00 2.98 -1.645567229e+00 1.269977171e-02 3.316612811e+00 3.00 -1.596245049e+00 -3.918124712e-01 2.645856175e+00 3.02 -1.531367005e+00 -7.413015165e-01 2.026068114e+00 3.04 -1.454778783e+00 -1.039373827e+00 1.456221937e+00 3.06 -1.370091377e+00 -1.289745400e+00 9.352211499e-01 3.08 -1.280631920e+00 -1.496207306e+00 4.618942001e-01 3.10 -1.189396873e+00 -1.662583741e+00 3.498961206e-02 3.12 -1.099009481e+00 -1.792682760e+00 -3.468283905e-01 3.14 -1.011683601e+00 -1.890240594e+00 -6.849836773e-01 3.16 -9.291962136e-01 -1.958861539e+00 -9.809913775e-01 3.18 -8.528709801e-01 -2.001956882e+00 -1.236460141e+00 3.20 -7.835753090e-01 -2.022688153e+00 -1.453093587e+00 3.22 -7.217331078e-01 -2.023921977e+00 -1.632690659e+00 3.24 -6.673550153e-01 -2.008205142e+00 -1.777144688e+00 3.26 -6.200868683e-01 -1.977768155e+00 -1.888441300e+00 3.28 -5.792755016e-01 -1.934561680e+00 -1.968654615e+00 3.30 -5.440485581e-01 -1.880321379e+00 -2.019941873e+00 3.32 -5.134021520e-01 -1.816643696e+00 -2.044536242e+00 3.34 -4.862880675e-01 -1.745044373e+00 -2.044737650e+00 3.36 -4.616924525e-01 -1.666975521e+00 -2.022901591e+00 3.38 -4.387019577e-01 -1.583803202e+00 -1.981425722e+00 3.40 -4.165589379e-01 -1.496776868e+00 -1.922734215e+00 3.42 -3.947073711e-01 -1.407018355e+00 -1.849260036e+00 3.44 -3.728193685e-01 -1.315530177e+00 -1.763424917e+00 3.46 -3.507800799e-01 -1.223213333e+00 -1.667617356e+00 3.48 -3.286239092e-01 -1.130890036e+00 -1.564168916e+00 3.50 -3.064544958e-01 -1.039327975e+00 -1.455328958e+00 3.52 -2.843926358e-01 -9.492614694e-01 -1.343238416e+00 3.54 -2.625592934e-01 -8.614040887e-01 -1.229903163e+00 3.56 -2.410728754e-01 -7.764480953e-01 -1.117167615e+00 3.58 -2.200484619e-01 -6.950491826e-01 -1.006689488e+00 3.60 -1.995970259e-01 -6.178001020e-01 -8.999166753e-01 3.62 -1.798245626e-01 -5.452014117e-01 -7.980674222e-01 3.64 -1.608311293e-01 -4.776380690e-01 -7.021151409e-01 3.66 -1.427097968e-01 -4.153659094e-01 -6.127794097e-01 3.68 -1.255455197e-01 -3.585069497e-01 -5.305248728e-01 3.70 -1.094139349e-01 -3.070518177e-01 -4.555698972e-01 3.72 -9.438010463e-02 -2.608695173e-01 -3.879067716e-01 3.74 -8.049722644e-02 -2.197255035e-01 -3.273347357e-01 3.76 -6.780534329e-02 -1.833083463e-01 -2.735058512e-01 3.78 -5.633009659e-02 -1.512635679e-01 -2.259812606e-01 3.80 -4.608157907e-02 -1.232306320e-01 -1.842915904e-01 3.82 -3.705335961e-02 -9.887601752e-02 -1.479907962e-01 3.84 -2.922176897e-02 -7.791331676e-02 -1.166898338e-01 3.86 -2.254555272e-02 -6.010294308e-02 -9.005908339e-02 3.88 -1.696601309e-02 -4.523150445e-02 -6.779971040e-02 3.90 -1.240777130e-02 -3.308202738e-02 -4.960088757e-02 3.92 -8.780281858e-03 -2.341177173e-02 -3.510811546e-02 3.94 -5.980211466e-03 -1.594632118e-02 -2.391573053e-02 3.96 -3.894750045e-03 -1.038567892e-02 -1.557719341e-02 3.98 -2.405839529e-03 -6.415472117e-03 -9.622795841e-03 4.00 -1.395179991e-03 -3.720453234e-03 -5.580569538e-03 4.02 -7.497028880e-04 -1.999201741e-03 -2.998778025e-03 4.04 -3.670033253e-04 -9.786744715e-04 -1.468007325e-03 4.06 -1.600394097e-04 -4.267716156e-04 -6.401568313e-04 4.08 -6.031223863e-05 -1.608326227e-04 -2.412488777e-04 4.10 -1.883691600e-05 -5.023177518e-05 -7.534765935e-05 4.12 -4.593388565e-06 -1.224903614e-05 -1.837355410e-05 4.14 -8.009209002e-07 -2.135789067e-06 -3.203683598e-06 4.16 -8.722920566e-08 -2.326112151e-07 -3.489168226e-07 4.18 -4.766078137e-09 -1.270954170e-08 -1.906431255e-08 4.20 -8.931095330e-11 -2.381625421e-10 -3.572438132e-10 4.22 -2.785438836e-13 -7.427836896e-13 -1.114175534e-12 4.24 -3.026957496e-17 -8.071886657e-17 -1.210782998e-16 4.26 -1.848333228e-24 -4.928888607e-24 -7.393332911e-24 4.28 -1.072751394e-41 -2.860670384e-41 -4.291005576e-41 4.30 -2.702619897e-137 -7.206986392e-137 -1.081047959e-136 4.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 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 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