# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = CsK3 # 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 nan nan nan 0.88 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 nan nan nan 1.14 2.104066479e+03 nan nan 1.16 1.962931648e+03 nan nan 1.18 1.832418597e+03 nan nan 1.20 1.711611614e+03 nan nan 1.22 1.599686962e+03 nan nan 1.24 1.495896457e+03 nan nan 1.26 1.399568345e+03 1.994520746e+03 nan 1.28 1.310090886e+03 1.872103158e+03 nan 1.30 1.226911781e+03 1.758095206e+03 1.981007816e+03 1.32 1.149527174e+03 1.651835442e+03 1.862884037e+03 1.34 1.077480635e+03 1.552720461e+03 1.752626506e+03 1.36 1.010357400e+03 1.460200676e+03 1.649635904e+03 1.38 9.477807946e+02 1.373778470e+03 1.553365345e+03 1.40 8.894052482e+02 1.292996770e+03 1.463315405e+03 1.42 8.349152374e+02 1.217435925e+03 1.379028538e+03 1.44 7.840228678e+02 1.146716191e+03 1.300086555e+03 1.46 7.364622525e+02 1.080486814e+03 1.226105363e+03 1.48 6.919921626e+02 1.018428547e+03 1.156731933e+03 1.50 6.503902921e+02 9.602447578e+02 1.091642892e+03 1.52 6.114509268e+02 9.056648560e+02 1.030539907e+03 1.54 5.749836910e+02 8.544404321e+02 9.731482031e+02 1.56 5.408169378e+02 8.063406941e+02 9.192149530e+02 1.58 5.087908004e+02 7.611525936e+02 8.685078866e+02 1.60 4.787570991e+02 7.186784324e+02 8.208107984e+02 1.62 4.505797630e+02 6.787365490e+02 7.759246512e+02 1.64 4.241348839e+02 6.411594119e+02 7.336642406e+02 1.66 3.993065095e+02 6.057918867e+02 6.938613503e+02 1.68 3.759876689e+02 5.724908306e+02 6.563568129e+02 1.70 3.540791547e+02 5.411224461e+02 6.210052322e+02 1.72 3.334892652e+02 5.115624893e+02 5.876699200e+02 1.74 3.141341862e+02 4.836972876e+02 5.562247255e+02 1.76 2.959354371e+02 4.574211138e+02 5.265535504e+02 1.78 2.788195694e+02 4.326353494e+02 4.985467163e+02 1.80 2.627181202e+02 4.092489606e+02 4.721029114e+02 1.82 2.475677672e+02 3.871767132e+02 4.471272889e+02 1.84 2.333094932e+02 3.663392467e+02 4.235307094e+02 1.86 2.198881824e+02 3.466621618e+02 4.012312105e+02 1.88 2.072520544e+02 3.280766429e+02 3.801527142e+02 1.90 1.953524461e+02 3.105187255e+02 3.602231899e+02 1.92 1.841440356e+02 2.939279975e+02 3.413751613e+02 1.94 1.735835739e+02 2.782473044e+02 3.235455377e+02 1.96 1.636324423e+02 2.634238937e+02 3.066749307e+02 1.98 1.542532671e+02 2.494089479e+02 2.907075223e+02 2.00 1.454110271e+02 2.361558488e+02 2.755928270e+02 2.02 1.370737081e+02 2.236206514e+02 2.612819512e+02 2.04 1.292108114e+02 2.117619542e+02 2.477293144e+02 2.06 1.217938206e+02 2.005408068e+02 2.348918524e+02 2.08 1.147963921e+02 1.899206133e+02 2.227299564e+02 2.10 1.081933655e+02 1.798678778e+02 2.112057886e+02 2.12 1.019621643e+02 1.703504887e+02 2.002838479e+02 2.14 9.608114318e+01 1.613380700e+02 1.899305021e+02 2.16 9.053009003e+01 1.528020822e+02 1.801147851e+02 2.18 8.529011327e+01 1.447154942e+02 1.708074214e+02 2.20 8.034343176e+01 1.370535726e+02 1.619807626e+02 2.22 7.567356624e+01 1.297925444e+02 1.536087032e+02 2.24 7.126504004e+01 1.229102244e+02 1.456663660e+02 2.26 6.710325477e+01 1.163862255e+02 1.381313689e+02 2.28 6.317445917e+01 1.102010289e+02 1.309823557e+02 2.30 5.946531229e+01 1.043363413e+02 1.241988637e+02 2.32 5.596393351e+01 9.877501108e+01 1.177616220e+02 2.34 5.265902595e+01 9.350094720e+01 1.116524649e+02 2.36 4.953952584e+01 8.849877096e+01 1.058539464e+02 2.38 4.659516779e+01 8.375441403e+01 1.003500235e+02 2.40 4.381633985e+01 7.925482172e+01 9.512573435e+01 2.42 4.119381175e+01 7.498737979e+01 9.016656770e+01 2.44 3.871886994e+01 7.094020519e+01 8.545880485e+01 2.46 3.638329048e+01 6.710208893e+01 8.098947081e+01 2.48 3.417908419e+01 6.346244358e+01 7.674629026e+01 2.50 3.209900676e+01 6.001103754e+01 7.271759328e+01 2.52 3.013629500e+01 5.673834664e+01 6.889216299e+01 2.54 2.828462622e+01 5.363579898e+01 6.525973426e+01 2.56 2.653783136e+01 5.069481546e+01 6.181076801e+01 2.58 2.489000108e+01 4.790717150e+01 5.853591456e+01 2.60 2.333557199e+01 4.526508255e+01 5.542633648e+01 2.62 2.186972656e+01 4.276138546e+01 5.247366656e+01 2.64 2.048760145e+01 4.038905109e+01 4.966999552e+01 2.66 1.918461807e+01 3.814116913e+01 4.700784480e+01 2.68 1.795646141e+01 3.601165485e+01 4.447960185e+01 2.70 1.679906008e+01 3.399442795e+01 4.207912583e+01 2.72 1.570856777e+01 3.208366978e+01 3.980023783e+01 2.74 1.468134601e+01 3.027370970e+01 3.763689040e+01 2.76 1.371394854e+01 2.855934039e+01 3.558335860e+01 2.78 1.280310709e+01 2.693576173e+01 3.363421816e+01 2.80 1.194571869e+01 2.539818548e+01 3.178432508e+01 2.82 1.113883448e+01 2.394175578e+01 3.002879672e+01 2.84 1.037964982e+01 2.256252120e+01 2.836299443e+01 2.86 9.665495811e+00 2.125639076e+01 2.678250763e+01 2.88 8.993831945e+00 2.001945406e+01 2.528312584e+01 2.90 8.362240217e+00 1.884800749e+01 2.386072157e+01 2.92 7.768212192e+00 1.773854568e+01 2.251167697e+01 2.94 7.209825849e+00 1.668775318e+01 2.123235133e+01 2.96 6.684990146e+00 1.569249631e+01 2.001927430e+01 2.98 6.191716254e+00 1.474981512e+01 1.886904744e+01 3.00 5.728120497e+00 1.385691541e+01 1.777851467e+01 3.02 5.292311017e+00 1.301116087e+01 1.674481348e+01 3.04 4.882699062e+00 1.221006520e+01 1.576505923e+01 3.06 4.497749389e+00 1.145124094e+01 1.483650376e+01 3.08 4.135959047e+00 1.073246161e+01 1.395652939e+01 3.10 3.795916452e+00 1.005173387e+01 1.312264335e+01 3.12 3.476297985e+00 9.407088102e+00 1.233247271e+01 3.14 3.175847000e+00 8.796668004e+00 1.158372461e+01 3.16 2.893372395e+00 8.218723355e+00 1.087418630e+01 3.18 2.627767277e+00 7.671602977e+00 1.020176583e+01 3.20 2.378138992e+00 7.153748021e+00 9.564755934e+00 3.22 2.143539484e+00 6.663685576e+00 8.961298886e+00 3.24 1.923087288e+00 6.200022643e+00 8.389634972e+00 3.26 1.715963104e+00 5.761440477e+00 7.848098222e+00 3.28 1.521405397e+00 5.346689317e+00 7.335112278e+00 3.30 1.338706077e+00 4.954583513e+00 6.849186359e+00 3.32 1.167206285e+00 4.583997048e+00 6.388911312e+00 3.34 1.006292340e+00 4.233804968e+00 5.952955741e+00 3.36 8.553918716e-01 3.903050121e+00 5.540062214e+00 3.38 7.139701669e-01 3.590769548e+00 5.149043535e+00 3.40 5.815267645e-01 3.296035366e+00 4.778779096e+00 3.42 4.575923003e-01 3.017963166e+00 4.428211299e+00 3.44 3.417256207e-01 2.755709542e+00 4.096342066e+00 3.46 2.335111662e-01 2.508469894e+00 3.782229434e+00 3.48 1.325566223e-01 2.275386020e+00 3.484984249e+00 3.50 3.849083067e-02 2.055749138e+00 3.203766963e+00 3.52 -4.903805149e-02 1.848970755e+00 2.937784546e+00 3.54 -1.304406661e-01 1.654306859e+00 2.686134512e+00 3.56 -2.059655170e-01 1.471175946e+00 2.448246737e+00 3.58 -2.758871802e-01 1.298991420e+00 2.223506746e+00 3.60 -3.404983542e-01 1.137168310e+00 2.011271102e+00 3.62 -4.000957783e-01 9.851513448e-01 1.810930795e+00 3.64 -4.549257393e-01 8.424137765e-01 1.621908795e+00 3.66 -5.052380995e-01 7.084562560e-01 1.443657767e+00 3.68 -5.512756566e-01 5.828057529e-01 1.275657955e+00 3.70 -5.933303028e-01 4.647793527e-01 1.117415228e+00 3.72 -6.315721625e-01 3.542162034e-01 9.684592849e-01 3.74 -6.661821682e-01 2.507387352e-01 8.283420161e-01 3.76 -6.973641016e-01 1.539593533e-01 6.966360150e-01 3.78 -7.254611406e-01 6.351316161e-02 5.729332274e-01 3.80 -7.505801311e-01 -2.094325475e-02 4.568437355e-01 3.82 -7.727701884e-01 -9.973302768e-02 3.479946649e-01 3.84 -7.922056153e-01 -1.731876508e-01 2.460019765e-01 3.86 -8.090505461e-01 -2.415615580e-01 1.504189110e-01 3.88 -8.234595112e-01 -3.051213664e-01 6.109012950e-02 3.90 -8.355779793e-01 -3.641219867e-01 -2.230553140e-02 3.92 -8.455428791e-01 -4.188033163e-01 -1.000748375e-01 3.94 -8.534831020e-01 -4.693912784e-01 -1.725108822e-01 3.96 -8.595199867e-01 -5.160988089e-01 -2.398937353e-01 3.98 -8.637677856e-01 -5.591267881e-01 -3.024910232e-01 4.00 -8.663341152e-01 -5.986649150e-01 -3.605584485e-01 4.02 -8.673203900e-01 -6.348925247e-01 -4.143402562e-01 4.04 -8.668222406e-01 -6.679793477e-01 -4.640696548e-01 4.06 -8.649299159e-01 -6.980862131e-01 -5.099691988e-01 4.08 -8.617286710e-01 -7.253656956e-01 -5.523668749e-01 4.10 -8.572991380e-01 -7.499627104e-01 -5.914489083e-01 4.12 -8.517176825e-01 -7.720150561e-01 -6.272620569e-01 4.14 -8.450567442e-01 -7.916539099e-01 -6.599973188e-01 4.16 -8.373851609e-01 -8.090042779e-01 -6.898354768e-01 4.18 -8.287684765e-01 -8.241854037e-01 -7.169475007e-01 4.20 -8.192692321e-01 -8.373111375e-01 -7.414949385e-01 4.22 -8.089472398e-01 -8.484902720e-01 -7.636302976e-01 4.24 -7.978598388e-01 -8.578268441e-01 -7.834974175e-01 4.26 -7.860621328e-01 -8.654204094e-01 -8.012318348e-01 4.28 -7.736072099e-01 -8.713662907e-01 -8.169611423e-01 4.30 -7.605463421e-01 -8.757558025e-01 -8.308053425e-01 4.32 -7.469291664e-01 -8.786966753e-01 -8.428771962e-01 4.34 -7.328038458e-01 -8.803987495e-01 -8.532825658e-01 4.36 -7.182172111e-01 -8.807631805e-01 -8.621207542e-01 4.38 -7.032148824e-01 -8.798723390e-01 -8.694848392e-01 4.40 -6.878413713e-01 -8.778047524e-01 -8.754620016e-01 4.42 -6.721401640e-01 -8.746353054e-01 -8.801384667e-01 4.44 -6.561537849e-01 -8.704354311e-01 -8.835938463e-01 4.46 -6.399238422e-01 -8.652732884e-01 -8.858886531e-01 4.48 -6.234910563e-01 -8.592139263e-01 -8.870902125e-01 4.50 -6.068952706e-01 -8.523194358e-01 -8.872614095e-01 4.52 -5.901754476e-01 -8.446490900e-01 -8.864609869e-01 4.54 -5.733696497e-01 -8.362594736e-01 -8.847438330e-01 4.56 -5.565150076e-01 -8.272046024e-01 -8.821612593e-01 4.58 -5.396476769e-01 -8.175360329e-01 -8.787612653e-01 4.60 -5.228027845e-01 -8.073029639e-01 -8.745887925e-01 4.62 -5.060143666e-01 -7.965523303e-01 -8.696859665e-01 4.64 -4.893153005e-01 -7.853288899e-01 -8.640923264e-01 4.66 -4.727372310e-01 -7.736753046e-01 -8.578450428e-01 4.68 -4.563104938e-01 -7.616322160e-01 -8.509791234e-01 4.70 -4.400640385e-01 -7.492383163e-01 -8.435276067e-01 4.72 -4.240253510e-01 -7.365304162e-01 -8.355217442e-01 4.74 -4.082203784e-01 -7.235435088e-01 -8.269911713e-01 4.76 -3.926734587e-01 -7.103108319e-01 -8.179640664e-01 4.78 -3.774072546e-01 -6.968639275e-01 -8.084672997e-01 4.80 -3.624426950e-01 -6.832327009e-01 -7.985265719e-01 4.82 -3.477989242e-01 -6.694454778e-01 -7.881665419e-01 4.84 -3.334932607e-01 -6.555290615e-01 -7.774109453e-01 4.86 -3.195411655e-01 -6.415087891e-01 -7.662827034e-01 4.88 -3.059562222e-01 -6.274085884e-01 -7.548040233e-01 4.90 -2.927501276e-01 -6.132510337e-01 -7.429964888e-01 4.92 -2.799326949e-01 -5.990574024e-01 -7.308811435e-01 4.94 -2.675118686e-01 -5.848477313e-01 -7.184785653e-01 4.96 -2.554937513e-01 -5.706408733e-01 -7.058089330e-01 4.98 -2.438826424e-01 -5.564545528e-01 -6.928920862e-01 5.00 -2.326810885e-01 -5.423054224e-01 -6.798020568e-01 5.02 -2.218899439e-01 -5.282091178e-01 -6.665146133e-01 5.04 -2.115084419e-01 -5.141803124e-01 -6.530262612e-01 5.06 -2.015342756e-01 -5.002327712e-01 -6.393575515e-01 5.08 -1.919636859e-01 -4.863794029e-01 -6.255286934e-01 5.10 -1.827915582e-01 -4.726323111e-01 -6.115595909e-01 5.12 -1.740115243e-01 -4.590028428e-01 -5.974698715e-01 5.14 -1.656160698e-01 -4.455016361e-01 -5.832789084e-01 5.16 -1.575966452e-01 -4.321386642e-01 -5.690058367e-01 5.18 -1.499437791e-01 -4.189232785e-01 -5.546695621e-01 5.20 -1.426471935e-01 -4.058642472e-01 -5.402887646e-01 5.22 -1.356959187e-01 -3.929697928e-01 -5.258818961e-01 5.24 -1.290784073e-01 -3.802476254e-01 -5.114671722e-01 5.26 -1.227826460e-01 -3.677049735e-01 -4.970625596e-01 5.28 -1.167962646e-01 -3.553486115e-01 -4.826857591e-01 5.30 -1.111066408e-01 -3.431848845e-01 -4.683541840e-01 5.32 -1.057009997e-01 -3.312197293e-01 -4.540849352e-01 5.34 -1.005665086e-01 -3.194586933e-01 -4.398947735e-01 5.36 -9.569036435e-02 -3.079069499e-01 -4.258000890e-01 5.38 -9.105987539e-02 -2.965693113e-01 -4.118168689e-01 5.40 -8.666253545e-02 -2.854502392e-01 -3.979606637e-01 5.42 -8.248609048e-02 -2.745538521e-01 -3.842465524e-01 5.44 -7.851859784e-02 -2.638839320e-01 -3.706891072e-01 5.46 -7.474847783e-02 -2.534439275e-01 -3.573023593e-01 5.48 -7.116455769e-02 -2.432369571e-01 -3.440997636e-01 5.50 -6.775610804e-02 -2.332658093e-01 -3.310941664e-01 5.52 -6.451287208e-02 -2.235329431e-01 -3.182977733e-01 5.54 -6.142508782e-02 -2.140404867e-01 -3.057221194e-01 5.56 -5.848350361e-02 -2.047902363e-01 -2.933780421e-01 5.58 -5.567938754e-02 -1.957836539e-01 -2.812756566e-01 5.60 -5.300453093e-02 -1.870218661e-01 -2.694243334e-01 5.62 -5.045124660e-02 -1.785056616e-01 -2.578326806e-01 5.64 -4.801236231e-02 -1.702354905e-01 -2.465085278e-01 5.66 -4.568120991e-02 -1.622114632e-01 -2.354589153e-01 5.68 -4.345161080e-02 -1.544333506e-01 -2.246900852e-01 5.70 -4.131785810e-02 -1.469005848e-01 -2.142074781e-01 5.72 -3.927469621e-02 -1.396122613e-01 -2.040157317e-01 5.74 -3.731729808e-02 -1.325671417e-01 -1.941186846e-01 5.76 -3.545472052e-02 -1.257704654e-01 -1.845193831e-01 5.78 -3.374136946e-02 -1.192345278e-01 -1.752200917e-01 5.80 -3.208867926e-02 -1.129314243e-01 -1.662223068e-01 5.82 -3.049482626e-02 -1.068592571e-01 -1.575267745e-01 5.84 -2.895813241e-02 -1.010157586e-01 -1.491335106e-01 5.86 -2.747704780e-02 -9.539830775e-02 -1.410418242e-01 5.88 -2.605013608e-02 -9.000394799e-02 -1.332503432e-01 5.90 -2.467606024e-02 -8.482940574e-02 -1.257570436e-01 5.92 -2.335356885e-02 -7.987110943e-02 -1.185592793e-01 5.94 -2.208148291e-02 -7.512520921e-02 -1.116538149e-01 5.96 -2.090342152e-02 -7.058759707e-02 -1.050368602e-01 5.98 -1.977776880e-02 -6.625392742e-02 -9.870410512e-02 6.00 -1.869109273e-02 -6.211963788e-02 -9.265075661e-02