# 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 = 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 nan nan nan 0.86 3.028993574e+04 nan nan 0.88 2.636338454e+04 nan nan 0.90 2.302753403e+04 nan nan 0.92 2.017776855e+04 nan nan 0.94 1.772782443e+04 2.997454985e+04 nan 0.96 1.560972737e+04 2.641665321e+04 3.130028603e+04 0.98 1.377246133e+04 2.334061570e+04 2.765617980e+04 1.00 1.217852834e+04 2.066514205e+04 2.449722969e+04 1.02 1.079607221e+04 1.833025194e+04 2.175006220e+04 1.04 9.594984946e+03 1.628748148e+04 1.935376845e+04 1.06 8.549009669e+03 1.449752510e+04 1.725860836e+04 1.08 7.635396716e+03 1.293104708e+04 1.542301031e+04 1.10 6.833830200e+03 1.156380767e+04 1.380902783e+04 1.12 6.127696945e+03 1.037058097e+04 1.238366526e+04 1.14 5.504023958e+03 9.324869790e+03 1.112209900e+04 1.16 4.951065025e+03 8.401882724e+03 1.000513724e+04 1.18 4.457790052e+03 7.581632356e+03 9.014344848e+03 1.20 4.015276845e+03 6.849786296e+03 8.132044267e+03 1.22 3.617432767e+03 6.195661231e+03 7.343687585e+03 1.24 3.260057940e+03 5.609750366e+03 6.638638148e+03 1.26 2.939557151e+03 5.083298977e+03 6.008505337e+03 1.28 2.652637689e+03 4.608971482e+03 5.445564511e+03 1.30 2.396370264e+03 4.180930362e+03 4.942310950e+03 1.32 2.168088051e+03 3.794289457e+03 4.491503664e+03 1.34 1.965227720e+03 3.444919048e+03 4.086677794e+03 1.36 1.785235391e+03 3.129639595e+03 3.722582993e+03 1.38 1.625520146e+03 2.845980372e+03 3.395108803e+03 1.40 1.483516676e+03 2.591577041e+03 3.100801049e+03 1.42 1.356829145e+03 2.363924929e+03 2.836430402e+03 1.44 1.243309061e+03 2.160470591e+03 2.598816932e+03 1.46 1.141022083e+03 1.978732384e+03 2.384885158e+03 1.48 1.048235375e+03 1.816321562e+03 2.191748886e+03 1.50 9.635020755e+02 1.670872993e+03 2.016739027e+03 1.52 8.857316579e+02 1.540045441e+03 1.857514098e+03 1.54 8.141416644e+02 1.421666077e+03 1.712225634e+03 1.56 7.481474522e+02 1.313892164e+03 1.579473591e+03 1.58 6.873064656e+02 1.215261301e+03 1.458055339e+03 1.60 6.312873510e+02 1.124617602e+03 1.346818634e+03 1.62 5.798284531e+02 1.041011716e+03 1.244694023e+03 1.64 5.326825311e+02 9.636340414e+02 1.150773814e+03 1.66 4.895731887e+02 8.917707153e+02 1.064349364e+03 1.68 4.501845937e+02 8.248080107e+02 9.848620438e+02 1.70 4.141712676e+02 7.622653655e+02 9.117973255e+02 1.72 3.811784041e+02 7.038035898e+02 8.446139798e+02 1.74 3.508702573e+02 6.491976442e+02 7.827442256e+02 1.76 3.229584088e+02 5.982932860e+02 7.256280160e+02 1.78 2.972144633e+02 5.509646528e+02 6.727555429e+02 1.80 2.734569750e+02 5.070843843e+02 6.237017402e+02 1.82 2.515273356e+02 4.665146369e+02 5.781337808e+02 1.84 2.312803354e+02 4.291097653e+02 5.357844742e+02 1.86 2.125872194e+02 3.947208510e+02 4.964135852e+02 1.88 1.953377178e+02 3.631992291e+02 4.597903905e+02 1.90 1.794378636e+02 3.343967561e+02 4.257000217e+02 1.92 1.648066198e+02 3.081619811e+02 3.939555415e+02 1.94 1.513743510e+02 2.843345014e+02 3.644060673e+02 1.96 1.390814302e+02 2.627421074e+02 3.369363254e+02 1.98 1.278743032e+02 2.432027462e+02 3.114562964e+02 2.00 1.176999272e+02 2.255292607e+02 2.878853740e+02 2.02 1.085015589e+02 2.095346408e+02 2.661398695e+02 2.04 1.002173017e+02 1.950364153e+02 2.461286479e+02 2.06 9.278020906e+01 1.818600468e+02 2.277535071e+02 2.08 8.611882539e+01 1.698431758e+02 2.109109782e+02 2.10 8.015809921e+01 1.588416254e+02 1.954947773e+02 2.12 7.482072467e+01 1.487334701e+02 1.813987838e+02 2.14 7.002893700e+01 1.394169211e+02 1.685201864e+02 2.16 6.570667024e+01 1.308034277e+02 1.567620043e+02 2.18 6.178181575e+01 1.228123081e+02 1.460340618e+02 2.20 5.818823190e+01 1.153700527e+02 1.362517167e+02 2.22 5.486721633e+01 1.084115932e+02 1.273328097e+02 2.24 5.176839248e+01 1.018816937e+02 1.191948917e+02 2.26 4.885001736e+01 9.573629200e+01 1.117550621e+02 2.28 4.607864575e+01 8.994298584e+01 1.049326938e+02 2.30 4.342855157e+01 8.447956871e+01 9.865339092e+01 2.32 4.088151922e+01 7.933068160e+01 9.285243324e+01 2.34 3.842643118e+01 7.448415330e+01 8.747614395e+01 2.36 3.605770764e+01 6.992863914e+01 8.248015292e+01 2.38 3.377291214e+01 6.565262669e+01 7.782538595e+01 2.40 3.157071472e+01 6.164394191e+01 7.347463695e+01 2.42 2.944997832e+01 5.788941528e+01 6.939178712e+01 2.44 2.740962087e+01 5.437477645e+01 6.554286021e+01 2.46 2.544862581e+01 5.108468113e+01 6.189751184e+01 2.48 2.356603519e+01 4.800280935e+01 5.843041043e+01 2.50 2.176093842e+01 4.511204878e+01 5.512211696e+01 2.52 2.003246239e+01 4.239477185e+01 5.195914622e+01 2.54 1.837976032e+01 3.983322606e+01 4.893300106e+01 2.56 1.680200195e+01 3.741004101e+01 4.603840667e+01 2.58 1.529836339e+01 3.510883689e+01 4.327153366e+01 2.60 1.386801728e+01 3.291488792e+01 4.062889005e+01 2.62 1.251012290e+01 3.081575176e+01 3.810700905e+01 2.64 1.122381692e+01 2.880173600e+01 3.570247247e+01 2.66 1.000820359e+01 2.686605248e+01 3.341195457e+01 2.68 8.862345791e+00 2.500455264e+01 3.123223512e+01 2.70 7.785255657e+00 2.321506325e+01 2.916017960e+01 2.72 6.775886125e+00 2.149653130e+01 2.719268318e+01 2.74 5.833122083e+00 1.984830743e+01 2.532658740e+01 2.76 4.955772225e+00 1.826978704e+01 2.355859322e+01 2.78 4.142561177e+00 1.676033663e+01 2.188519853e+01 2.80 3.392122093e+00 1.531930132e+01 2.030267402e+01 2.82 2.702989782e+00 1.394600290e+01 1.880706893e+01 2.84 2.073594528e+00 1.263973194e+01 1.739423185e+01 2.86 1.502256575e+00 1.139973965e+01 1.605984332e+01 2.88 9.871815832e-01 1.022523029e+01 1.479946429e+01 2.90 5.264570562e-01 9.115351243e+00 1.360859467e+01 2.92 1.180499487e-01 8.069187813e+00 1.248275452e+01 2.94 -2.401944035e-01 7.085754322e+00 1.141757437e+01 2.96 -5.505518572e-01 6.163987216e+00 1.040890185e+01 2.98 -8.154173680e-01 5.302737712e+00 9.452909991e+00 3.00 -1.037301053e+00 4.500765851e+00 8.546205328e+00 3.02 -1.218822235e+00 3.756734278e+00 7.685912765e+00 3.04 -1.362701309e+00 3.069204785e+00 6.869727822e+00 3.06 -1.471749271e+00 2.436632210e+00 6.095916442e+00 3.08 -1.548854796e+00 1.857362832e+00 5.363250611e+00 3.10 -1.596968757e+00 1.329632478e+00 4.670887364e+00 3.12 -1.619086157e+00 8.515665099e-01 4.018213366e+00 3.14 -1.618225457e+00 4.211816219e-01 3.404697192e+00 3.16 -1.597405395e+00 3.638972514e-02 2.829790433e+00 3.18 -1.559619439e+00 -3.049958244e-01 2.292890956e+00 3.20 -1.507808137e+00 -6.052512915e-01 1.793344725e+00 3.22 -1.444829685e+00 -8.667307686e-01 1.330452927e+00 3.24 -1.373429204e+00 -1.091851207e+00 9.034724824e-01 3.26 -1.296207277e+00 -1.283074154e+00 5.116136216e-01 3.28 -1.215588426e+00 -1.442884169e+00 1.540373104e-01 3.30 -1.133790329e+00 -1.573764087e+00 -1.701470315e-01 3.32 -1.052794665e+00 -1.678167581e+00 -4.618836357e-01 3.34 -9.743205638e-01 -1.758489882e+00 -7.221718505e-01 3.36 -8.998016898e-01 -1.817038012e+00 -9.520673131e-01 3.38 -8.303681759e-01 -1.856002501e+00 -1.152682846e+00 3.40 -7.668345691e-01 -1.877433214e+00 -1.325188470e+00 3.42 -7.096951819e-01 -1.883222440e+00 -1.470811008e+00 3.44 -6.591283295e-01 -1.875098532e+00 -1.590832953e+00 3.46 -6.150110718e-01 -1.854632744e+00 -1.686590705e+00 3.48 -5.769461335e-01 -1.823259950e+00 -1.759471801e+00 3.50 -5.443024655e-01 -1.782310486e+00 -1.810911492e+00 3.52 -5.162702078e-01 -1.733045763e+00 -1.842388297e+00 3.54 -4.919292767e-01 -1.676686518e+00 -1.855418530e+00 3.56 -4.703281737e-01 -1.614422969e+00 -1.851550034e+00 3.58 -4.505659995e-01 -1.547403639e+00 -1.832354553e+00 3.60 -4.318668489e-01 -1.476711611e+00 -1.799419281e+00 3.62 -4.136335710e-01 -1.403343087e+00 -1.754337334e+00 3.64 -3.954696888e-01 -1.328196169e+00 -1.698697123e+00 3.66 -3.771655314e-01 -1.252067795e+00 -1.634070947e+00 3.68 -3.586555766e-01 -1.175655543e+00 -1.562002544e+00 3.70 -3.399634759e-01 -1.099563520e+00 -1.483994141e+00 3.72 -3.211539218e-01 -1.024312191e+00 -1.401492881e+00 3.74 -3.023038947e-01 -9.503514731e-01 -1.315877043e+00 3.76 -2.834922073e-01 -8.780756727e-01 -1.228442199e+00 3.78 -2.647974478e-01 -8.078380434e-01 -1.140387802e+00 3.80 -2.462975743e-01 -7.399620886e-01 -1.052804479e+00 3.82 -2.280695807e-01 -6.747467462e-01 -9.666625955e-01 3.84 -2.101891162e-01 -6.124636690e-01 -8.828025680e-01 3.86 -1.927300549e-01 -5.533471886e-01 -8.019275995e-01 3.88 -1.757640135e-01 -4.975805703e-01 -7.245995095e-01 3.90 -1.593598140e-01 -4.452841014e-01 -6.512384412e-01 3.92 -1.435828933e-01 -3.965095937e-01 -5.821272365e-01 3.94 -1.284946587e-01 -3.512424867e-01 -5.174212131e-01 3.96 -1.141517920e-01 -3.094100762e-01 -4.571638589e-01 3.98 -1.006055060e-01 -2.708942628e-01 -4.013084738e-01 4.00 -8.790076130e-02 -2.355477850e-01 -3.497449404e-01 4.02 -7.607545313e-02 -2.032125370e-01 -3.023295406e-01 4.04 -6.515958303e-02 -1.737375830e-01 -2.589141646e-01 4.06 -5.517443582e-02 -1.469935091e-01 -2.193698192e-01 4.08 -4.613178812e-02 -1.228794455e-01 -1.835988932e-01 4.10 -3.803318296e-02 -1.013202000e-01 -1.515323370e-01 4.12 -3.086931334e-02 -8.225393073e-02 -1.231124280e-01 4.14 -2.461956724e-02 -6.561481471e-02 -9.826788494e-02 4.16 -1.925179647e-02 -5.131760147e-02 -7.689174306e-02 4.18 -1.472238019e-02 -3.924900537e-02 -5.882947304e-02 4.20 -1.097666028e-02 -2.926586754e-02 -4.387724187e-02 4.22 -7.949826305e-03 -2.119714933e-02 -3.178587563e-02 4.24 -5.568319708e-03 -1.484784575e-02 -2.226761555e-02 4.26 -3.751804775e-03 -1.000442581e-02 -1.500504264e-02 4.28 -2.415713912e-03 -6.441770378e-03 -9.662105342e-03 4.30 -1.474310973e-03 -3.931455481e-03 -5.897016381e-03 4.32 -8.441283331e-04 -2.250998364e-03 -3.376454132e-03 4.34 -4.475250910e-04 -1.193397965e-03 -1.790087554e-03 4.36 -2.160012144e-04 -5.760028450e-04 -8.640026444e-04 4.38 -9.281710387e-05 -2.475122255e-04 -3.712681261e-04 4.40 -3.445811386e-05 -9.188829890e-05 -1.378324288e-04 4.42 -1.060433438e-05 -2.827822473e-05 -4.241733595e-05 4.44 -2.551263101e-06 -6.803368261e-06 -1.020505235e-05 4.46 -4.403737808e-07 -1.174330082e-06 -1.761495123e-06 4.48 -4.783788605e-08 -1.275676961e-07 -1.913515442e-07 4.50 -2.649752565e-09 -7.066006839e-09 -1.059901026e-08 4.52 -5.217142943e-11 -1.391238118e-10 -2.086857177e-10 4.54 -1.860005514e-13 -4.960014705e-13 -7.440022058e-13 4.56 -2.890825636e-17 -7.708868364e-17 -1.156330255e-16 4.58 -5.273595877e-24 -1.406292234e-23 -2.109438351e-23 4.60 -3.617002235e-39 -9.645339294e-39 -1.446800894e-38 4.62 -7.033445482e-105 -1.875585462e-104 -2.813378193e-104 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 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