# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Zhou-X-W-Foster-M-E-van-Swol-F-B-et-al--Cd-Te-Se # implementation = 2014--Zhou-X-W--Cd-Te-Se--LAMMPS--ipr1 # composition = Cd3Se # 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 2.00 1.291002897e+01 2.745208604e+01 3.422024031e+01 2.02 1.166439121e+01 2.532333105e+01 3.171596889e+01 2.04 1.051099050e+01 2.333483582e+01 2.937163427e+01 2.06 9.443752201e+00 2.147766615e+01 2.717738592e+01 2.08 8.457030797e+00 1.974351572e+01 2.512400307e+01 2.10 7.545516315e+00 1.812466083e+01 2.320285308e+01 2.12 6.704160034e+00 1.661390718e+01 2.140568728e+01 2.14 5.928223861e+00 1.520459762e+01 1.972476688e+01 2.16 5.212911131e+00 1.389023149e+01 1.815217411e+01 2.18 4.554229769e+00 1.266509807e+01 1.668152277e+01 2.20 3.948175419e+00 1.152362673e+01 1.530635840e+01 2.22 3.391132277e+00 1.046067023e+01 1.402085534e+01 2.24 2.879737405e+00 9.471538689e+00 1.281960142e+01 2.26 2.410834735e+00 8.551179741e+00 1.169752100e+01 2.28 1.981469489e+00 7.695713479e+00 1.064985248e+01 2.30 1.588980761e+00 6.901010497e+00 9.672127489e+00 2.32 1.230557156e+00 6.163200695e+00 8.760151444e+00 2.34 9.041431770e-01 5.478711945e+00 7.909985495e+00 2.36 6.075243616e-01 4.844177798e+00 7.117929530e+00 2.38 3.387070665e-01 4.256382313e+00 6.380506054e+00 2.40 9.582184194e-02 3.712360399e+00 5.694445298e+00 2.42 -1.229304370e-01 3.209251873e+00 5.056670237e+00 2.44 -3.193209185e-01 2.744468989e+00 4.464282035e+00 2.46 -4.950646562e-01 2.315648826e+00 3.914546219e+00 2.48 -6.517969241e-01 1.920586699e+00 3.405009948e+00 2.50 -7.910407221e-01 1.557229043e+00 2.932892821e+00 2.52 -9.141316812e-01 1.223657036e+00 2.496300242e+00 2.54 -1.022324633e+00 9.180510716e-01 2.093022297e+00 2.56 -1.116782882e+00 6.386367867e-01 1.721068546e+00 2.58 -1.198616167e+00 3.836395459e-01 1.378533633e+00 2.60 -1.268823911e+00 1.513025492e-01 1.063577441e+00 2.62 -1.328341277e+00 -5.982872223e-02 7.744261986e-01 2.64 -1.378042775e+00 -2.518837562e-01 5.093817236e-01 2.66 -1.418745757e+00 -4.257231310e-01 2.669106868e-01 2.68 -1.451213616e+00 -5.825909437e-01 4.543564520e-02 2.70 -1.476158907e+00 -7.236422536e-01 -1.563815251e-01 2.72 -1.494246221e+00 -8.499582696e-01 -3.397975924e-01 2.74 -1.506094963e+00 -9.625584225e-01 -5.059985144e-01 2.76 -1.512281934e+00 -1.062403557e+00 -6.561033709e-01 2.78 -1.513343803e+00 -1.150399029e+00 -7.911683808e-01 2.80 -1.509779424e+00 -1.227397503e+00 -9.121905441e-01 2.82 -1.502052018e+00 -1.294201732e+00 -1.020111213e+00 2.84 -1.490591272e+00 -1.351567145e+00 -1.115819025e+00 2.86 -1.475795265e+00 -1.400204275e+00 -1.200152039e+00 2.88 -1.458032321e+00 -1.440781119e+00 -1.273899518e+00 2.90 -1.437642728e+00 -1.473925327e+00 -1.337804491e+00 2.92 -1.414940394e+00 -1.500226316e+00 -1.392569751e+00 2.94 -1.390214337e+00 -1.520237248e+00 -1.438869184e+00 2.96 -1.363730143e+00 -1.534476935e+00 -1.477361883e+00 2.98 -1.335731314e+00 -1.543431623e+00 -1.508699251e+00 3.00 -1.306440513e+00 -1.547556698e+00 -1.533507983e+00 3.02 -1.276060752e+00 -1.547278299e+00 -1.552369289e+00 3.04 -1.244776530e+00 -1.542994860e+00 -1.565760554e+00 3.06 -1.212754885e+00 -1.535078547e+00 -1.574264058e+00 3.08 -1.180146428e+00 -1.523876637e+00 -1.578148178e+00 3.10 -1.147086397e+00 -1.509712840e+00 -1.577750160e+00 3.12 -1.113695704e+00 -1.492888512e+00 -1.573436975e+00 3.14 -1.080082108e+00 -1.473683818e+00 -1.565561349e+00 3.16 -1.046341523e+00 -1.452358852e+00 -1.554454063e+00 3.18 -1.012559589e+00 -1.429154671e+00 -1.540425043e+00 3.20 -9.788135812e-01 -1.404294290e+00 -1.523764429e+00 3.22 -9.451747802e-01 -1.377983602e+00 -1.504743543e+00 3.24 -9.117113745e-01 -1.350412278e+00 -1.483615864e+00 3.26 -8.784918462e-01 -1.321754620e+00 -1.460617933e+00 3.28 -8.455886904e-01 -1.292170374e+00 -1.435970223e+00 3.30 -8.130818204e-01 -1.261805523e+00 -1.409877939e+00 3.32 -7.810607055e-01 -1.230793124e+00 -1.382531857e+00 3.34 -7.496236223e-01 -1.199254091e+00 -1.354109013e+00 3.36 -7.188721813e-01 -1.167298084e+00 -1.324773443e+00 3.38 -6.888998706e-01 -1.135024475e+00 -1.294676867e+00 3.40 -6.597752905e-01 -1.102523425e+00 -1.263959309e+00 3.42 -6.315243875e-01 -1.069877133e+00 -1.232749707e+00 3.44 -6.041196127e-01 -1.037161345e+00 -1.201166498e+00 3.46 -5.774841505e-01 -1.004447068e+00 -1.169318152e+00 3.48 -5.515132077e-01 -9.718025377e-01 -1.137303673e+00 3.50 -5.259644824e-01 -9.392953554e-01 -1.105213082e+00 3.52 -5.011356750e-01 -9.069945733e-01 -1.073127872e+00 3.54 -4.766715977e-01 -8.749723654e-01 -1.041121408e+00 3.56 -4.525634996e-01 -8.433048013e-01 -1.009259309e+00 3.58 -4.288109077e-01 -8.120711464e-01 -9.775998074e-01 3.60 -4.053886314e-01 -7.813512672e-01 -9.461940603e-01 3.62 -3.822717684e-01 -7.512212537e-01 -9.150864458e-01 3.64 -3.594370642e-01 -7.217481235e-01 -8.843148063e-01 3.66 -3.368645843e-01 -6.929852514e-01 -8.539106915e-01 3.68 -3.145397524e-01 -6.649700618e-01 -8.238995396e-01 3.70 -2.924558021e-01 -6.377246423e-01 -7.943008668e-01 3.72 -2.706166746e-01 -6.112073932e-01 -7.651284048e-01 3.74 -2.490403815e-01 -5.855587459e-01 -7.363902356e-01 3.76 -2.277628302e-01 -5.606712195e-01 -7.080889126e-01 3.78 -2.068420731e-01 -5.365364574e-01 -6.802215835e-01 3.80 -1.863628991e-01 -5.131286160e-01 -6.527801216e-01 3.82 -1.664416174e-01 -4.904360432e-01 -6.257512933e-01 3.84 -1.472306981e-01 -4.684298179e-01 -5.991169999e-01 3.86 -1.289224733e-01 -4.470652623e-01 -5.728546078e-01 3.88 -1.117498345e-01 -4.262852838e-01 -5.469374335e-01 3.90 -9.597921235e-02 -4.060248691e-01 -5.213354534e-01 3.92 -8.188719392e-02 -3.862041069e-01 -4.960163194e-01 3.94 -6.971062957e-02 -3.667898698e-01 -4.709467781e-01 3.96 -5.957026429e-02 -3.476909752e-01 -4.460946568e-01 3.98 -5.139562242e-02 -3.289060702e-01 -4.214314932e-01 4.00 -4.490394699e-02 -3.103272968e-01 -3.969360303e-01 4.02 -3.966648036e-02 -2.919372912e-01 -3.725986259e-01 4.04 -3.482408505e-02 -2.737353365e-01 -3.484266132e-01 4.06 -3.113781160e-02 -2.557339141e-01 -3.244504002e-01 4.08 -2.743037215e-02 -2.379619550e-01 -3.007297371e-01 4.10 -2.373019172e-02 -2.204673266e-01 -2.773589476e-01 4.12 -2.008107560e-02 -2.033174430e-01 -2.544690583e-01 4.14 -1.653728768e-02 -1.865965218e-01 -2.322238330e-01 4.16 -1.315131139e-02 -1.703980064e-01 -2.108063009e-01 4.18 -9.983807813e-03 -1.548115696e-01 -1.903936885e-01 4.20 -7.103848024e-03 -1.399064568e-01 -1.711230870e-01 4.22 -4.595273397e-03 -1.257163852e-01 -1.530577204e-01 4.24 -2.568908992e-03 -1.122338176e-01 -1.361702731e-01 4.26 -1.150869337e-03 -9.941970570e-02 -1.203576612e-01 4.28 -3.319036293e-05 -8.703331351e-02 -1.050760291e-01 4.30 -8.400120887e-07 -7.556843965e-02 -9.131584441e-02 4.32 1.984122181e-06 -6.462451135e-02 -7.817417268e-02 4.34 0.000000000e+00 -5.429404811e-02 -6.576829823e-02 4.36 0.000000000e+00 -4.467113651e-02 -5.421828921e-02 4.38 0.000000000e+00 -3.584282837e-02 -4.363611119e-02 4.40 0.000000000e+00 -2.787365139e-02 -3.410413143e-02 4.42 0.000000000e+00 -2.080772757e-02 -2.567714492e-02 4.44 0.000000000e+00 -1.467197280e-02 -1.837770187e-02 4.46 0.000000000e+00 -9.502382408e-03 -1.220969364e-02 4.48 0.000000000e+00 -5.398425204e-03 -7.212965081e-03 4.50 0.000000000e+00 -2.522761763e-03 -3.533630114e-03 4.52 0.000000000e+00 4.292504696e-05 6.527344035e-05 4.54 0.000000000e+00 2.362790769e-05 3.550835918e-05 4.56 0.000000000e+00 8.149221134e-06 1.222460464e-05 4.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.00 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 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0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00