# 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 = SeZn3 # 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 1.282935032e+04 nan nan 0.84 1.109372453e+04 nan nan 0.86 9.630641405e+03 nan nan 0.88 8.391293357e+03 1.420420478e+04 nan 0.90 7.334512269e+03 1.238854952e+04 nan 0.92 6.425970632e+03 1.084258135e+04 1.294835481e+04 0.94 5.641067505e+03 9.520195580e+03 1.140416275e+04 0.96 4.960476584e+03 8.387541293e+03 1.006705553e+04 0.98 4.368306595e+03 7.414921348e+03 8.896258428e+03 1.00 3.852783885e+03 6.572802900e+03 7.865239486e+03 1.02 3.403915335e+03 5.834989944e+03 6.957965976e+03 1.04 3.011838034e+03 5.182858583e+03 6.160637510e+03 1.06 2.667863131e+03 4.606050219e+03 5.460175331e+03 1.08 2.365638904e+03 4.097541520e+03 4.845457956e+03 1.10 2.100311591e+03 3.650128334e+03 4.307411674e+03 1.12 1.867513074e+03 3.256371020e+03 3.837306631e+03 1.14 1.663193611e+03 2.909066761e+03 3.426224256e+03 1.16 1.483624085e+03 2.601551773e+03 3.065775031e+03 1.18 1.325575131e+03 2.328263026e+03 2.748975665e+03 1.20 1.186348483e+03 2.085359299e+03 2.470702227e+03 1.22 1.063625930e+03 1.870335155e+03 2.226855711e+03 1.24 9.553664022e+02 1.681036272e+03 2.013245974e+03 1.26 8.596623089e+02 1.515177969e+03 1.825452072e+03 1.28 7.746309751e+02 1.370224627e+03 1.659137971e+03 1.30 6.985407658e+02 1.243400043e+03 1.510386423e+03 1.32 6.301038695e+02 1.131805209e+03 1.375926442e+03 1.34 5.685674522e+02 1.032595707e+03 1.253371850e+03 1.36 5.134355528e+02 9.431914539e+02 1.141361740e+03 1.38 4.642120776e+02 8.615109982e+02 1.039183723e+03 1.40 4.203633751e+02 7.861079775e+02 9.462770720e+02 1.42 3.813416237e+02 7.161193267e+02 8.620747083e+02 1.44 3.466062411e+02 6.511103908e+02 7.859685753e+02 1.46 3.156282846e+02 5.908730421e+02 7.172941871e+02 1.48 2.878805021e+02 5.352826406e+02 6.553317036e+02 1.50 2.628437483e+02 4.842346640e+02 5.993242334e+02 1.52 2.400519672e+02 4.376149349e+02 5.485122216e+02 1.54 2.191525994e+02 3.952859156e+02 5.021724351e+02 1.56 1.999329328e+02 3.570824084e+02 4.596599604e+02 1.58 1.822795778e+02 3.228103631e+02 4.204585006e+02 1.60 1.661092504e+02 2.922467237e+02 3.842108285e+02 1.62 1.513366684e+02 2.651404092e+02 3.506822262e+02 1.64 1.378722035e+02 2.412147121e+02 3.196927124e+02 1.66 1.256242367e+02 2.201713813e+02 2.910907635e+02 1.68 1.145017032e+02 2.016965443e+02 2.647540892e+02 1.70 1.044158455e+02 1.854684207e+02 2.405866359e+02 1.72 9.528034926e+01 1.711668206e+02 2.185088311e+02 1.74 8.701042459e+01 1.584847417e+02 1.984449280e+02 1.76 7.952311341e+01 1.471416671e+02 1.803126185e+02 1.78 7.274001015e+01 1.368941741e+02 1.640186136e+02 1.80 6.659042469e+01 1.275380810e+02 1.494579344e+02 1.82 6.101227155e+01 1.189061757e+02 1.365140811e+02 1.84 5.594939312e+01 1.108722555e+02 1.250596347e+02 1.86 5.134671900e+01 1.033562305e+02 1.149574515e+02 1.88 4.714722699e+01 9.631466269e+01 1.060625927e+02 1.90 4.329312594e+01 8.971962322e+01 9.822518285e+01 1.92 3.972989783e+01 8.354436515e+01 9.129418551e+01 1.94 3.641120139e+01 7.776031897e+01 8.512189518e+01 1.96 3.330279749e+01 7.233748265e+01 7.956867089e+01 1.98 3.038319625e+01 6.724529573e+01 7.450755831e+01 2.00 2.764018083e+01 6.245388612e+01 6.982909604e+01 2.02 2.506595709e+01 5.793561903e+01 6.544690400e+01 2.04 2.265447687e+01 5.366671234e+01 6.130251468e+01 2.06 2.040051350e+01 4.962848668e+01 5.736457430e+01 2.08 1.829898217e+01 4.580770597e+01 5.361991707e+01 2.10 1.634451638e+01 4.219566069e+01 5.006219325e+01 2.12 1.453135789e+01 3.878626981e+01 4.668581599e+01 2.14 1.285336780e+01 3.557420948e+01 4.348484692e+01 2.16 1.130406281e+01 3.255394408e+01 4.045295050e+01 2.18 9.876680712e+00 2.971951898e+01 3.758337644e+01 2.20 8.564282037e+00 2.706455058e+01 3.486896582e+01 2.22 7.359890470e+00 2.458221541e+01 3.230219132e+01 2.24 6.256669084e+00 2.226525903e+01 2.987523997e+01 2.26 5.248119487e+00 2.010601364e+01 2.758014545e+01 2.28 4.328278075e+00 1.809645098e+01 2.540897567e+01 2.30 3.491867598e+00 1.622825893e+01 2.335406514e+01 2.32 2.734352457e+00 1.449295336e+01 2.140828893e+01 2.34 2.051855160e+00 1.288203016e+01 1.956533626e+01 2.36 1.440933722e+00 1.138715653e+01 1.781992927e+01 2.38 8.982920316e-01 1.000039668e+01 1.616792841e+01 2.40 4.205492374e-01 8.714454004e+00 1.460626257e+01 2.42 4.152122415e-03 7.522899071e+00 1.313266986e+01 2.44 -3.546082740e-01 6.420335692e+00 1.174532132e+01 2.46 -6.595607301e-01 5.402448266e+00 1.044247958e+01 2.48 -9.146234242e-01 4.465884856e+00 9.222314709e+00 2.50 -1.123770590e+00 3.607975228e+00 8.082861707e+00 2.52 -1.290993302e+00 2.826358586e+00 7.022023696e+00 2.54 -1.420254726e+00 2.118657906e+00 6.037571046e+00 2.56 -1.515440665e+00 1.482310477e+00 5.127139778e+00 2.58 -1.580306694e+00 9.145399146e-01 4.288233522e+00 2.60 -1.618424163e+00 4.123721846e-01 3.518229915e+00 2.62 -1.633128032e+00 -2.735448863e-02 2.814392033e+00 2.64 -1.627470841e+00 -4.079814066e-01 2.173885361e+00 2.66 -1.604188254e+00 -7.330166737e-01 1.593800619e+00 2.68 -1.565682714e+00 -1.006117035e+00 1.071182482e+00 2.70 -1.514032143e+00 -1.231063758e+00 6.030634389e-01 2.72 -1.451029318e+00 -1.411732269e+00 1.865020750e-01 2.74 -1.378253759e+00 -1.552055453e+00 -1.813770339e-01 2.76 -1.297170130e+00 -1.655981101e+00 -5.033456247e-01 2.78 -1.209236120e+00 -1.727423778e+00 -7.820396866e-01 2.80 -1.115991806e+00 -1.770213229e+00 -1.019940981e+00 2.82 -1.019099770e+00 -1.788040865e+00 -1.219376368e+00 2.84 -9.203205230e-01 -1.784407587e+00 -1.382540164e+00 2.86 -8.214399030e-01 -1.762576524e+00 -1.511539953e+00 2.88 -7.241893892e-01 -1.725534689e+00 -1.608457689e+00 2.90 -6.301876321e-01 -1.675967139e+00 -1.675412396e+00 2.92 -5.408992083e-01 -1.616245909e+00 -1.714604303e+00 2.94 -4.575980139e-01 -1.548433135e+00 -1.728328658e+00 2.96 -3.813318473e-01 -1.474294831e+00 -1.718962033e+00 2.98 -3.128894352e-01 -1.395319850e+00 -1.688938409e+00 3.00 -2.527720958e-01 -1.312741023e+00 -1.640727801e+00 3.02 -2.011728514e-01 -1.227563105e+00 -1.576817559e+00 3.04 -1.579665469e-01 -1.140610001e+00 -1.499692807e+00 3.06 -1.227153919e-01 -1.052599579e+00 -1.411815015e+00 3.08 -9.469507740e-02 -9.642334968e-01 -1.315598803e+00 3.10 -7.294668290e-02 -8.762684181e-01 -1.213387311e+00 3.12 -5.635788446e-02 -7.895356028e-01 -1.107426542e+00 3.14 -4.377192078e-02 -7.049032180e-01 -9.998392270e-01 3.16 -3.411295065e-02 -6.232136791e-01 -8.925988298e-01 3.18 -2.650261538e-02 -5.452371399e-01 -7.875044745e-01 3.20 -2.033119405e-02 -4.716493821e-01 -6.861576516e-01 3.22 -1.525159886e-02 -4.030197350e-01 -5.899416774e-01 3.24 -1.109837756e-02 -3.398016333e-01 -5.000049564e-01 3.26 -7.782498799e-03 -2.823254068e-01 -4.172491357e-01 3.28 -5.222971146e-03 -2.307939499e-01 -3.423232255e-01 3.30 -3.326734056e-03 -1.852819222e-01 -2.756246299e-01 3.32 -1.989701970e-03 -1.457389982e-01 -2.173077486e-01 3.34 -1.102118126e-03 -1.119973917e-01 -1.673002919e-01 3.36 -5.551752175e-04 -8.378339918e-02 -1.253266519e-01 3.38 -2.481726079e-04 -6.073204591e-02 -9.093661711e-02 3.40 -9.517863620e-05 -4.240321744e-02 -6.353662342e-02 3.42 -2.985470491e-05 -2.829727493e-02 -4.242012952e-02 3.44 -7.140508305e-06 -1.786863899e-02 -2.679444106e-02 3.46 -1.170058533e-06 -1.053771407e-02 -1.580418679e-02 3.48 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