# 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 = Se3Te # 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 1.766634484e+01 3.162329973e+01 3.791528752e+01 2.02 1.638342818e+01 2.970517475e+01 3.571069928e+01 2.04 1.517609188e+01 2.789582177e+01 3.362555997e+01 2.06 1.404015528e+01 2.618925271e+01 3.165332538e+01 2.08 1.297166260e+01 2.457932568e+01 2.978764584e+01 2.10 1.196680406e+01 2.305967135e+01 2.802222817e+01 2.12 1.102189753e+01 2.162390580e+01 2.635085045e+01 2.14 1.013329632e+01 2.026579843e+01 2.476715843e+01 2.16 9.297844989e+00 1.898019875e+01 2.326552048e+01 2.18 8.512629934e+00 1.776160785e+01 2.184045920e+01 2.20 7.775316482e+00 1.660429063e+01 2.048748229e+01 2.22 7.084205802e+00 1.550204259e+01 1.920357165e+01 2.24 6.437420419e+00 1.444872365e+01 1.798599016e+01 2.26 5.833401571e+00 1.344170347e+01 1.683389510e+01 2.28 5.268750082e+00 1.248046358e+01 1.574464533e+01 2.30 4.740668894e+00 1.156737314e+01 1.471568485e+01 2.32 4.245772065e+00 1.070261678e+01 1.374455703e+01 2.34 3.780867914e+00 9.883897825e+00 1.282877293e+01 2.36 3.342816026e+00 9.109031621e+00 1.196562688e+01 2.38 2.929139430e+00 8.375937969e+00 1.115195210e+01 2.40 2.538571565e+00 7.682634438e+00 1.038384340e+01 2.42 2.170608964e+00 7.027231980e+00 9.656494491e+00 2.44 1.825899322e+00 6.407936948e+00 8.964469450e+00 2.46 1.504645069e+00 5.823064766e+00 8.302672366e+00 2.48 1.205823979e+00 5.271069442e+00 7.667693406e+00 2.50 9.284940966e-01 4.750581824e+00 7.058740500e+00 2.52 6.717193978e-01 4.260425141e+00 6.476082662e+00 2.54 4.344785719e-01 3.799553543e+00 5.922442780e+00 2.56 2.157316853e-01 3.366885151e+00 5.398808614e+00 2.58 1.407376534e-02 2.961115054e+00 4.903854153e+00 2.60 -1.714184466e-01 2.580718810e+00 4.436306021e+00 2.62 -3.417828792e-01 2.224188290e+00 3.994940744e+00 2.64 -4.978395691e-01 1.889969130e+00 3.578582043e+00 2.66 -6.403743514e-01 1.577012409e+00 3.186098031e+00 2.68 -7.701398784e-01 1.284370412e+00 2.816398370e+00 2.70 -8.878568351e-01 1.011049176e+00 2.468431475e+00 2.72 -9.942149552e-01 7.560748293e-01 2.141181524e+00 2.74 -1.089874008e+00 5.183420960e-01 1.833665771e+00 2.76 -1.175464787e+00 2.970270794e-01 1.544932236e+00 2.78 -1.251589974e+00 9.129084675e-02 1.274058568e+00 2.80 -1.318825068e+00 -9.961326478e-02 1.020153935e+00 2.82 -1.377719125e+00 -2.764041962e-01 7.823655730e-01 2.84 -1.428795598e+00 -4.397741398e-01 5.598925193e-01 2.86 -1.472553044e+00 -5.903893693e-01 3.520078488e-01 2.88 -1.509465773e+00 -7.288910565e-01 1.580858753e-01 2.90 -1.539984555e+00 -8.558960628e-01 -2.237796071e-02 2.92 -1.564537165e+00 -9.719977468e-01 -1.897762780e-01 2.94 -1.583529002e+00 -1.077766746e+00 -3.444486289e-01 2.96 -1.597343673e+00 -1.173751607e+00 -4.867834430e-01 2.98 -1.606343535e+00 -1.260479620e+00 -6.173086024e-01 3.00 -1.610870393e+00 -1.338457439e+00 -7.366737456e-01 3.02 -1.611246239e+00 -1.408171830e+00 -8.454710656e-01 3.04 -1.607774237e+00 -1.470090303e+00 -9.444735513e-01 3.06 -1.600740057e+00 -1.524661784e+00 -1.034127049e+00 3.08 -1.590413732e+00 -1.572317302e+00 -1.114716833e+00 3.10 -1.577052257e+00 -1.613470715e+00 -1.186617028e+00 3.12 -1.560903261e+00 -1.648519301e+00 -1.250329828e+00 3.14 -1.542210015e+00 -1.677844570e+00 -1.306435187e+00 3.16 -1.521217997e+00 -1.701812920e+00 -1.355498703e+00 3.18 -1.498183001e+00 -1.720776504e+00 -1.398272000e+00 3.20 -1.473380205e+00 -1.735074050e+00 -1.435210073e+00 3.22 -1.447112455e+00 -1.745031804e+00 -1.466652522e+00 3.24 -1.419714504e+00 -1.750964627e+00 -1.492925403e+00 3.26 -1.391547604e+00 -1.753177196e+00 -1.514341496e+00 3.28 -1.362977100e+00 -1.751965414e+00 -1.531200601e+00 3.30 -1.334325954e+00 -1.747618024e+00 -1.543789831e+00 3.32 -1.305802969e+00 -1.740418462e+00 -1.552383859e+00 3.34 -1.277418672e+00 -1.730646820e+00 -1.557245159e+00 3.36 -1.248922763e+00 -1.718581842e+00 -1.558624209e+00 3.38 -1.219813060e+00 -1.704502518e+00 -1.556759679e+00 3.40 -1.189453483e+00 -1.688688690e+00 -1.551878604e+00 3.42 -1.157282629e+00 -1.671419472e+00 -1.544196478e+00 3.44 -1.123016920e+00 -1.652967949e+00 -1.533917369e+00 3.46 -1.086685622e+00 -1.633589959e+00 -1.521233952e+00 3.48 -1.048487597e+00 -1.613504899e+00 -1.506327522e+00 3.50 -1.008811760e+00 -1.592867349e+00 -1.489367917e+00 3.52 -9.682288755e-01 -1.571731505e+00 -1.470513444e+00 3.54 -9.266427903e-01 -1.550015480e+00 -1.449910676e+00 3.56 -8.839604360e-01 -1.527479442e+00 -1.427694218e+00 3.58 -8.401036635e-01 -1.503736042e+00 -1.403986398e+00 3.60 -7.950250308e-01 -1.478307908e+00 -1.378896843e+00 3.62 -7.487279261e-01 -1.450730620e+00 -1.352522017e+00 3.64 -7.012913970e-01 -1.420673120e+00 -1.324944631e+00 3.66 -6.529006334e-01 -1.388027074e+00 -1.296232988e+00 3.68 -6.038856833e-01 -1.352918638e+00 -1.266440277e+00 3.70 -5.547736142e-01 -1.315344403e+00 -1.235603788e+00 3.72 -5.063582482e-01 -1.276169949e+00 -1.203744136e+00 3.74 -4.597718840e-01 -1.235682574e+00 -1.170864533e+00 3.76 -4.164755410e-01 -1.193963381e+00 -1.136950189e+00 3.78 -3.779723339e-01 -1.151384552e+00 -1.101967982e+00 3.80 -3.451257946e-01 -1.107911958e+00 -1.065866569e+00 3.82 -3.176113837e-01 -1.063703033e+00 -1.028577179e+00 3.84 -2.942458454e-01 -1.018631577e+00 -9.900154267e-01 3.86 -2.736122767e-01 -9.725606740e-01 -9.500845130e-01 3.88 -2.538692683e-01 -9.253482444e-01 -9.086803431e-01 3.90 -2.358965054e-01 -8.768554344e-01 -8.656991613e-01 3.92 -2.173831765e-01 -8.269585665e-01 -8.210482321e-01 3.94 -1.985021543e-01 -7.755654588e-01 -7.746601357e-01 3.96 -1.792982258e-01 -7.226366752e-01 -7.265109202e-01 3.98 -1.598663339e-01 -6.682118321e-01 -6.766418167e-01 4.00 -1.403628971e-01 -6.124399461e-01 -6.251832366e-01 4.02 -1.210132920e-01 -5.556111278e-01 -5.723783588e-01 4.04 -1.021113698e-01 -4.981840361e-01 -5.186016950e-01 4.06 -8.400679014e-02 -4.407999516e-01 -4.643661528e-01 4.08 -6.707784454e-02 -3.842709435e-01 -4.103113337e-01 4.10 -5.169154651e-02 -3.295295047e-01 -3.571678099e-01 4.12 -3.815744666e-02 -2.775352074e-01 -3.056994545e-01 4.14 -2.668379372e-02 -2.291540195e-01 -2.566385481e-01 4.16 -1.734332952e-02 -1.850513962e-01 -2.106406416e-01 4.18 -1.006110393e-02 -1.456479121e-01 -1.682827007e-01 4.20 -4.693246811e-03 -1.111546577e-01 -1.300966770e-01 4.22 -1.334337705e-03 -8.165048818e-02 -9.658949403e-02 4.24 -2.621663001e-05 -5.708015181e-02 -6.814744830e-02 4.26 0.000000000e+00 -3.748569323e-02 -4.501523431e-02 4.28 0.000000000e+00 -2.239113786e-02 -2.700971652e-02 4.30 0.000000000e+00 -1.145682720e-02 -1.409089950e-02 4.32 0.000000000e+00 -4.074632852e-03 -5.384909096e-03 4.34 0.000000000e+00 3.680072840e-05 5.588983223e-05 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 0.000000000e+00 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 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 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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