# 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 = 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 2.00 1.513966860e+01 2.982191314e+01 3.625189259e+01 2.02 1.385428314e+01 2.775145352e+01 3.385861690e+01 2.04 1.265358516e+01 2.580504051e+01 3.160551269e+01 2.06 1.153253357e+01 2.397547472e+01 2.948470038e+01 2.08 1.048641130e+01 2.225605556e+01 2.748871046e+01 2.10 9.510665457e+00 2.064044512e+01 2.561028620e+01 2.12 8.600835949e+00 1.912264203e+01 2.384217451e+01 2.14 7.752629147e+00 1.769706353e+01 2.217729208e+01 2.16 6.962136006e+00 1.635871329e+01 2.060903182e+01 2.18 6.226146477e+00 1.510295900e+01 1.913190217e+01 2.20 5.541837214e+00 1.392498809e+01 1.774075497e+01 2.22 4.906671858e+00 1.281965455e+01 1.643078107e+01 2.24 4.318044189e+00 1.178210717e+01 1.519746729e+01 2.26 3.773099471e+00 1.080766253e+01 1.403657553e+01 2.28 3.268147178e+00 9.892805783e+00 1.294413006e+01 2.30 2.800474236e+00 9.034257423e+00 1.191641189e+01 2.32 2.367326359e+00 8.228938012e+00 1.094996379e+01 2.34 1.966683769e+00 7.473908790e+00 1.004160838e+01 2.36 1.596635427e+00 6.766372430e+00 9.188466038e+00 2.38 1.255373188e+00 6.103667436e+00 8.387928280e+00 2.40 9.411864188e-01 5.483309418e+00 7.637523774e+00 2.42 6.524556176e-01 4.902932771e+00 6.934678758e+00 2.44 3.876446599e-01 4.360330051e+00 6.276545027e+00 2.46 1.452922399e-01 3.853434326e+00 5.660189841e+00 2.48 -7.597337941e-02 3.380325191e+00 5.082792561e+00 2.50 -2.775505137e-01 2.939257132e+00 4.541850557e+00 2.52 -4.606423636e-01 2.528672766e+00 4.035449954e+00 2.54 -6.264659498e-01 2.147153489e+00 3.561771054e+00 2.56 -7.761479975e-01 1.793282356e+00 3.119079666e+00 2.58 -9.107681696e-01 1.465488939e+00 2.705719285e+00 2.60 -1.031317725e+00 1.162056934e+00 2.320106362e+00 2.62 -1.138735135e+00 8.813403229e-01 1.960732157e+00 2.64 -1.233908481e+00 6.215115227e-01 1.626161266e+00 2.66 -1.317677792e+00 3.814668874e-01 1.315048856e+00 2.68 -1.390837154e+00 1.600836653e-01 1.026110739e+00 2.70 -1.454136845e+00 -4.369839249e-02 7.581461457e-01 2.72 -1.508285247e+00 -2.308777764e-01 5.100113049e-01 2.74 -1.553950723e+00 -4.024052539e-01 2.806147456e-01 2.76 -1.591763351e+00 -5.591860045e-01 6.891302564e-02 2.78 -1.622316638e+00 -7.020817675e-01 -1.260935788e-01 2.80 -1.646169038e+00 -8.319126113e-01 -3.053639715e-01 2.82 -1.663845394e+00 -9.494588190e-01 -4.698168963e-01 2.84 -1.675838377e+00 -1.055462668e+00 -6.203269338e-01 2.86 -1.682609702e+00 -1.150630024e+00 -7.577138958e-01 2.88 -1.684591319e+00 -1.235631941e+00 -8.827268251e-01 2.90 -1.682186485e+00 -1.311106165e+00 -9.960293282e-01 2.92 -1.675770767e+00 -1.377658547e+00 -1.098200490e+00 2.94 -1.665692923e+00 -1.435864397e+00 -1.189766680e+00 2.96 -1.652275749e+00 -1.486269804e+00 -1.271262899e+00 2.98 -1.635816888e+00 -1.529392820e+00 -1.343290787e+00 3.00 -1.616589593e+00 -1.565724653e+00 -1.406507290e+00 3.02 -1.594843599e+00 -1.595730753e+00 -1.461595321e+00 3.04 -1.570806162e+00 -1.619851866e+00 -1.509219781e+00 3.06 -1.544683388e+00 -1.638505008e+00 -1.549986048e+00 3.08 -1.516662119e+00 -1.652084414e+00 -1.584299976e+00 3.10 -1.486912636e+00 -1.660962409e+00 -1.612596342e+00 3.12 -1.455592530e+00 -1.665490252e+00 -1.635281455e+00 3.14 -1.422852235e+00 -1.665998918e+00 -1.652740664e+00 3.16 -1.388842542e+00 -1.662799860e+00 -1.665340133e+00 3.18 -1.353724481e+00 -1.656185759e+00 -1.673427645e+00 3.20 -1.317681256e+00 -1.646431268e+00 -1.677333263e+00 3.22 -1.280931176e+00 -1.633793769e+00 -1.677370025e+00 3.24 -1.243738883e+00 -1.618514223e+00 -1.673834582e+00 3.26 -1.206420106e+00 -1.600818146e+00 -1.667007835e+00 3.28 -1.169333130e+00 -1.580916756e+00 -1.657155483e+00 3.30 -1.132849690e+00 -1.559008439e+00 -1.644528578e+00 3.32 -1.097301763e+00 -1.535280626e+00 -1.629364073e+00 3.34 -1.062910714e+00 -1.509912134e+00 -1.611885254e+00 3.36 -1.029720979e+00 -1.483076181e+00 -1.592302220e+00 3.38 -9.975740588e-01 -1.454943958e+00 -1.570812288e+00 3.40 -9.661551215e-01 -1.425688652e+00 -1.547600362e+00 3.42 -9.351109545e-01 -1.395489389e+00 -1.522839244e+00 3.44 -9.041851108e-01 -1.364534158e+00 -1.496689951e+00 3.46 -8.732495714e-01 -1.333020084e+00 -1.469301940e+00 3.48 -8.424214375e-01 -1.301148929e+00 -1.440813299e+00 3.50 -8.117210788e-01 -1.269115698e+00 -1.411350870e+00 3.52 -7.813335210e-01 -1.237089605e+00 -1.381030346e+00 3.54 -7.512487974e-01 -1.205189757e+00 -1.349956274e+00 3.56 -7.214532607e-01 -1.173463112e+00 -1.318222002e+00 3.58 -6.919300571e-01 -1.141876499e+00 -1.285909555e+00 3.60 -6.626597867e-01 -1.110333338e+00 -1.253089446e+00 3.62 -6.336213718e-01 -1.078715366e+00 -1.219820413e+00 3.64 -6.047931960e-01 -1.046932867e+00 -1.186149070e+00 3.66 -5.761545974e-01 -1.014956573e+00 -1.152109527e+00 3.68 -5.476877615e-01 -9.828095275e-01 -1.117722938e+00 3.70 -5.193800751e-01 -9.504814927e-01 -1.082997059e+00 3.72 -4.912269700e-01 -9.181053928e-01 -1.047925811e+00 3.74 -4.632351836e-01 -8.856619080e-01 -1.012488939e+00 3.76 -4.354262825e-01 -8.530902917e-01 -9.766518768e-01 3.78 -4.078400175e-01 -8.203150011e-01 -9.403659228e-01 3.80 -3.805368437e-01 -7.872477795e-01 -9.035689533e-01 3.82 -3.535984933e-01 -7.537912181e-01 -8.661869134e-01 3.84 -3.271252285e-01 -7.198439008e-01 -8.281365025e-01 3.86 -3.012282964e-01 -6.853069510e-01 -7.893294343e-01 3.88 -2.760168735e-01 -6.500918341e-01 -7.496789525e-01 3.90 -2.515805389e-01 -6.141292808e-01 -7.091093443e-01 3.92 -2.279712180e-01 -5.773703789e-01 -6.675692401e-01 3.94 -2.051916110e-01 -5.398431450e-01 -6.250496698e-01 3.96 -1.831980796e-01 -5.015841031e-01 -5.816076706e-01 3.98 -1.619228513e-01 -4.626960768e-01 -5.373957020e-01 4.00 -1.413129462e-01 -4.234844412e-01 -4.926959688e-01 4.02 -1.213746244e-01 -3.843159403e-01 -4.479559665e-01 4.04 -1.019785070e-01 -3.457127393e-01 -4.038164257e-01 4.06 -8.395503327e-02 -3.083613641e-01 -3.611146677e-01 4.08 -6.706586363e-02 -2.730746503e-01 -3.208373703e-01 4.10 -5.169154651e-02 -2.406944263e-01 -2.839959753e-01 4.12 -3.815744666e-02 -2.119367034e-01 -2.514204803e-01 4.14 -2.668379372e-02 -1.872136836e-01 -2.235177791e-01 4.16 -1.734332952e-02 -1.664863155e-01 -2.000947920e-01 4.18 -1.006110393e-02 -1.492100831e-01 -1.803654431e-01 4.20 -4.693246811e-03 -1.344589820e-01 -1.632014051e-01 4.22 -1.334337705e-03 -1.212424959e-01 -1.475237086e-01 4.24 -2.621663001e-05 -1.087933918e-01 -1.325640034e-01 4.26 0.000000000e+00 -9.681829148e-02 -1.180598015e-01 4.28 0.000000000e+00 -8.512894049e-02 -1.038659731e-01 4.30 0.000000000e+00 -7.388809295e-02 -9.021425017e-02 4.32 0.000000000e+00 -6.317665393e-02 -7.720574697e-02 4.34 0.000000000e+00 -5.308006640e-02 -6.494757419e-02 4.36 0.000000000e+00 -4.368324952e-02 -5.354680634e-02 4.38 0.000000000e+00 -3.506402983e-02 -4.310248327e-02 4.40 0.000000000e+00 -2.728574795e-02 -3.369603266e-02 4.42 0.000000000e+00 -2.039137722e-02 -2.538163328e-02 4.44 0.000000000e+00 -1.440563816e-02 -1.818117785e-02 4.46 0.000000000e+00 -9.358916216e-03 -1.209663150e-02 4.48 0.000000000e+00 -5.340587285e-03 -7.162690441e-03 4.50 0.000000000e+00 -2.507827716e-03 -3.519148500e-03 4.52 0.000000000e+00 4.254819161e-05 6.408496673e-05 4.54 0.000000000e+00 2.360129730e-05 3.542026038e-05 4.56 0.000000000e+00 8.148918400e-06 1.222358505e-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