# 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 = CdS # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan 3.405435267e+04 3.405435177e+04 nan nan 0.70 nan nan nan nan 2.859445970e+04 2.859445901e+04 nan nan 0.72 nan nan nan nan 2.408736020e+04 2.408735980e+04 nan nan 0.74 nan nan nan nan 2.035156992e+04 2.035156937e+04 nan nan 0.76 nan nan nan nan 1.725864763e+04 1.725864733e+04 nan nan 0.78 nan nan nan nan 1.470631762e+04 1.470631721e+04 nan nan 0.80 3.009422288e+04 3.009422334e+04 nan nan 1.260043131e+04 1.260043104e+04 nan nan 0.82 2.595756565e+04 2.595756593e+04 nan nan 1.085256374e+04 1.085256350e+04 nan nan 0.84 2.248937773e+04 2.248937812e+04 nan nan 9.389666890e+03 9.389666675e+03 nan nan 0.86 1.955804059e+04 1.955804095e+04 3.313464342e+04 3.313464222e+04 8.159701508e+03 8.159701319e+03 nan nan 0.88 1.704394788e+04 1.704394809e+04 2.885900050e+04 2.885899943e+04 7.111975032e+03 7.111974865e+03 3.183190012e+04 3.183189840e+04 0.90 1.485409384e+04 1.485409414e+04 2.516678942e+04 2.516678845e+04 6.203061646e+03 6.203061498e+03 2.778939162e+04 2.778939052e+04 0.92 1.294430392e+04 1.294430420e+04 2.197059520e+04 2.197059433e+04 5.409974556e+03 5.409974426e+03 2.433572315e+04 2.433572209e+04 0.94 1.129259238e+04 1.129259255e+04 1.921237847e+04 1.921237769e+04 4.720679073e+03 4.720678998e+03 2.138213016e+04 2.138212943e+04 0.96 9.878214308e+03 9.878214484e+03 1.683720995e+04 1.683720925e+04 4.123729112e+03 4.123729045e+03 1.884459538e+04 1.884459473e+04 0.98 8.673712342e+03 8.673712481e+03 1.479772776e+04 1.479772713e+04 3.608718403e+03 3.608718345e+03 1.664266659e+04 1.664266600e+04 1.00 7.644873381e+03 7.644873532e+03 1.305668125e+04 1.305668068e+04 3.167641214e+03 3.167641162e+03 1.471923413e+04 1.471923359e+04 1.02 6.757870191e+03 6.757870330e+03 1.157542300e+04 1.157542248e+04 2.791601278e+03 2.791601231e+03 1.303985802e+04 1.303985738e+04 1.04 5.988078647e+03 5.988078776e+03 1.030875015e+04 1.030874968e+04 2.469198156e+03 2.469198114e+03 1.157633155e+04 1.157633110e+04 1.06 5.319249628e+03 5.319249748e+03 9.208883376e+03 9.208882944e+03 2.188255807e+03 2.188255770e+03 1.029933746e+04 1.029933705e+04 1.08 4.737730868e+03 4.737730963e+03 8.236901918e+03 8.236901502e+03 1.939606783e+03 1.939606745e+03 9.180542142e+03 9.180541769e+03 1.10 4.230621623e+03 4.230621711e+03 7.372048144e+03 7.372047764e+03 1.719271463e+03 1.719271430e+03 8.195752625e+03 8.195752285e+03 1.12 3.788088739e+03 3.788088821e+03 6.603628958e+03 6.603628771e+03 1.525583754e+03 1.525583740e+03 7.327193955e+03 7.327193563e+03 1.14 3.403683361e+03 3.403683437e+03 5.922655017e+03 5.922654846e+03 1.356540135e+03 1.356540123e+03 6.560895891e+03 6.560895518e+03 1.16 3.070645764e+03 3.070645835e+03 5.320144924e+03 5.320144634e+03 1.209455745e+03 1.209455701e+03 5.882990491e+03 5.882990215e+03 1.18 2.780205768e+03 2.780205834e+03 4.785746692e+03 4.785746545e+03 1.081112575e+03 1.081112539e+03 5.280520022e+03 5.280519828e+03 1.20 2.522249599e+03 2.522249661e+03 4.308005986e+03 4.308005849e+03 9.681768522e+02 9.681768402e+02 4.743517213e+03 4.743517100e+03 1.22 2.287730425e+03 2.287730483e+03 3.877097822e+03 3.877097599e+03 8.679042249e+02 8.679042141e+02 4.265231031e+03 4.265230926e+03 1.24 2.071359718e+03 2.071359763e+03 3.487588123e+03 3.487588007e+03 7.786955614e+02 7.786955517e+02 3.840760935e+03 3.840760652e+03 1.26 1.871357796e+03 1.871357846e+03 3.137436835e+03 3.137436572e+03 6.997380776e+02 6.997380688e+02 3.465882121e+03 3.465881944e+03 1.28 1.687077611e+03 1.687077651e+03 2.825016590e+03 2.825016490e+03 6.302685704e+02 6.302685625e+02 3.136031238e+03 3.136031193e+03 1.30 1.517902071e+03 1.517902107e+03 2.548186115e+03 2.548186024e+03 5.693704007e+02 5.693703934e+02 2.845939470e+03 2.845939356e+03 1.32 1.363101164e+03 1.363101198e+03 2.304290698e+03 2.304290553e+03 5.160016501e+02 5.160016435e+02 2.589759199e+03 2.589759060e+03 1.34 1.221895241e+03 1.221895273e+03 2.090265084e+03 2.090264899e+03 4.690647816e+02 4.690647768e+02 2.361768291e+03 2.361768131e+03 1.36 1.093551842e+03 1.093551871e+03 1.902777051e+03 1.902776969e+03 4.274996604e+02 4.274996559e+02 2.157181248e+03 2.157181176e+03 1.38 9.774669438e+02 9.774669708e+02 1.738349223e+03 1.738349191e+03 3.903649875e+02 3.903649863e+02 1.972180791e+03 1.972180724e+03 1.40 8.731780856e+02 8.731781106e+02 1.593394461e+03 1.593394367e+03 3.568624237e+02 3.568624113e+02 1.803670725e+03 1.803670662e+03 1.42 7.802841023e+02 7.802841256e+02 1.464208428e+03 1.464208399e+03 3.262948841e+02 3.262948831e+02 1.649524566e+03 1.649524447e+03 1.44 6.983248805e+02 6.983249022e+02 1.347166634e+03 1.347166572e+03 2.980450733e+02 2.980450681e+02 1.508469390e+03 1.508469317e+03 1.46 6.267165651e+02 6.267165853e+02 1.239309393e+03 1.239309402e+03 2.716687546e+02 2.716687537e+02 1.379615285e+03 1.379615217e+03 1.48 5.647387792e+02 5.647387980e+02 1.138801950e+03 1.138801896e+03 2.469683427e+02 2.469683396e+02 1.262227823e+03 1.262227759e+03 1.50 5.115340291e+02 5.115340468e+02 1.044675333e+03 1.044675283e+03 2.238917426e+02 2.238917398e+02 1.155573384e+03 1.155573310e+03 1.52 4.661134312e+02 4.661134478e+02 9.563894108e+02 9.563893641e+02 2.024071326e+02 2.024071300e+02 1.058796185e+03 1.058796130e+03 1.54 4.273722645e+02 4.273722882e+02 8.736839770e+02 8.736839826e+02 1.824731676e+02 1.824731652e+02 9.709114209e+02 9.709113701e+02 1.56 3.941210029e+02 3.941210152e+02 7.964523928e+02 7.964523526e+02 1.640377447e+02 1.640377426e+02 8.908812043e+02 8.908811456e+02 1.58 3.651397622e+02 3.651397738e+02 7.246126306e+02 7.246126136e+02 1.470388344e+02 1.470388324e+02 8.177315446e+02 8.177315223e+02 1.60 3.392671322e+02 3.392671546e+02 6.580607397e+02 6.580607025e+02 1.314067720e+02 1.314067736e+02 7.506552241e+02 7.506551816e+02 1.62 3.155283501e+02 3.155283713e+02 5.966712052e+02 5.966711867e+02 1.170681844e+02 1.170681859e+02 6.890079262e+02 6.890078867e+02 1.64 2.932687429e+02 2.932687527e+02 5.403057138e+02 5.403056820e+02 1.039512127e+02 1.039512121e+02 6.322074556e+02 6.322074115e+02 1.66 2.721931808e+02 2.721931882e+02 4.888226034e+02 4.888225741e+02 9.199095183e+01 9.199095121e+01 5.796992804e+02 5.796992462e+02 1.68 2.522349086e+02 2.522349245e+02 4.420836094e+02 4.420835823e+02 8.113315536e+01 8.113315650e+01 5.310197123e+02 5.310196743e+02 1.70 2.333846753e+02 2.333846836e+02 3.999529755e+02 3.999529617e+02 7.133409622e+01 7.133409725e+01 4.858602854e+02 4.858602560e+02 1.72 2.156332067e+02 2.156332145e+02 3.622862236e+02 3.622862108e+02 6.255551417e+01 6.255551511e+01 4.440599039e+02 4.440598765e+02 1.74 1.989666307e+02 1.989666380e+02 3.289101335e+02 3.289101120e+02 5.475601185e+01 5.475601117e+01 4.055208101e+02 4.055208007e+02 1.76 1.833657232e+02 1.833657300e+02 2.996027735e+02 2.996027535e+02 4.788346209e+01 4.788346147e+01 3.701412894e+02 3.701412707e+02 1.78 1.688053640e+02 1.688053704e+02 2.740812382e+02 2.740812278e+02 4.187168574e+01 4.187168517e+01 3.378011867e+02 3.378011735e+02 1.80 1.552542699e+02 1.552542759e+02 2.519948916e+02 2.519948818e+02 3.663968788e+01 3.663968736e+01 3.083633039e+02 3.083632917e+02 1.82 1.426751321e+02 1.426751377e+02 2.329228851e+02 2.329228685e+02 3.209240233e+01 3.209240185e+01 2.816765692e+02 2.816765564e+02 1.84 1.310252837e+02 1.310252890e+02 2.163807555e+02 2.163807399e+02 2.812386719e+01 2.812386675e+01 2.575801363e+02 2.575801213e+02 1.86 1.202579740e+02 1.202579779e+02 2.018441770e+02 2.018441686e+02 2.462417855e+01 2.462417815e+01 2.359076037e+02 2.359075961e+02 1.88 1.103242055e+02 1.103242083e+02 1.887973451e+02 1.887973360e+02 2.149095494e+01 2.149095473e+01 2.164903377e+02 2.164903216e+02 1.90 1.011748720e+02 1.011748754e+02 1.768029756e+02 1.768029669e+02 1.864341629e+01 1.864341609e+01 1.991586784e+02 1.991586718e+02 1.92 9.276264240e+01 9.276264563e+01 1.655660555e+02 1.655660473e+02 1.603231431e+01 1.603231413e+01 1.837404469e+02 1.837404351e+02 1.94 8.504281892e+01 8.504282195e+01 1.549428810e+02 1.549428732e+02 1.363673458e+01 1.363673443e+01 1.700570035e+02 1.700569977e+02 1.96 7.797249585e+01 7.797249941e+01 1.448829436e+02 1.448829361e+02 1.144900177e+01 1.144900163e+01 1.579193846e+02 1.579193723e+02 1.98 7.150780309e+01 7.150780508e+01 1.353676865e+02 1.353676795e+02 9.463131136e+00 9.463131010e+00 1.471263396e+02 1.471263344e+02 2.00 6.559995279e+01 6.559995528e+01 1.263878253e+02 1.263878186e+02 7.672469479e+00 7.672469642e+00 1.374662911e+02 1.374662843e+02 2.02 6.019229105e+01 6.019229339e+01 1.179363209e+02 1.179363146e+02 6.069677540e+00 6.069677682e+00 1.287273834e+02 1.287273788e+02 2.04 5.522079804e+01 5.522080023e+01 1.100051312e+02 1.100051252e+02 4.646700718e+00 4.646700547e+00 1.207185626e+02 1.207185561e+02 2.06 5.061838394e+01 5.061838599e+01 1.025843662e+02 1.025843606e+02 3.394745485e+00 3.394745590e+00 1.132941714e+02 1.132941667e+02 2.08 4.632201328e+01 4.632201519e+01 9.566199505e+01 9.566198975e+01 2.304271305e+00 2.304271283e+00 1.063651865e+02 1.063651819e+02 2.10 4.228107787e+01 4.228107965e+01 8.922357473e+01 8.922356973e+01 1.364995574e+00 1.364995647e+00 9.988489550e+01 9.988489114e+01 2.12 3.846344401e+01 3.846344567e+01 8.325199469e+01 8.325198998e+01 5.659203747e-01 5.659204346e-01 9.382165622e+01 9.382165209e+01 2.14 3.485467267e+01 3.485467420e+01 7.772725729e+01 7.772725229e+01 -1.046203973e-01 -1.046204772e-01 8.814403179e+01 8.814402787e+01 2.16 3.145026465e+01 3.145026607e+01 7.262631718e+01 7.262631246e+01 -6.588861551e-01 -6.588861632e-01 8.281903276e+01 8.281902905e+01 2.18 2.824807300e+01 2.824807398e+01 6.792301874e+01 6.792301429e+01 -1.109620469e+00 -1.109620510e+00 7.781318475e+01 7.781318124e+01 2.20 2.524578991e+01 2.524579110e+01 6.358816970e+01 6.358816766e+01 -1.469900621e+00 -1.469900621e+00 7.309396470e+01 7.309396137e+01 2.22 2.244074379e+01 2.244074460e+01 5.958981774e+01 5.958981185e+01 -1.752933554e+00 -1.752933622e+00 6.863141789e+01 6.863141473e+01 2.24 1.982985723e+01 1.982985821e+01 5.589375630e+01 5.589375447e+01 -1.971790010e+00 -1.971790025e+00 6.439970538e+01 6.439970238e+01 2.26 1.740960491e+01 1.740960579e+01 5.246437478e+01 5.246437305e+01 -2.139069463e+00 -2.139069463e+00 6.037824521e+01 6.037824237e+01 2.28 1.517597075e+01 1.517597154e+01 4.926579142e+01 4.926578977e+01 -2.266502777e+00 -2.266502781e+00 5.655212387e+01 5.655211991e+01 2.30 1.312441100e+01 1.312441171e+01 4.626331373e+01 4.626331217e+01 -2.364517626e+00 -2.364517628e+00 5.291157878e+01 5.291157874e+01 2.32 1.124982124e+01 1.124982187e+01 4.342506785e+01 4.342506481e+01 -2.441822303e+00 -2.441822304e+00 4.945059833e+01 4.945059829e+01 2.34 9.546509224e+00 9.546509774e+00 4.072358527e+01 4.072358386e+01 -2.505092271e+00 -2.505092271e+00 4.616498603e+01 4.616498681e+01 2.36 8.008174718e+00 8.008174957e+00 3.813706055e+01 3.813706069e+01 -2.558855008e+00 -2.558855008e+00 4.305076061e+01 4.305076134e+01 2.38 6.627897080e+00 6.627897184e+00 3.564995355e+01 3.564994970e+01 -2.605642358e+00 -2.605642358e+00 4.010344018e+01 4.010343912e+01 2.40 5.398133430e+00 5.398133784e+00 3.325272935e+01 3.325272781e+01 -2.646415489e+00 -2.646415489e+00 3.731791712e+01 3.731791613e+01 2.42 4.310728276e+00 4.310728500e+00 3.094073378e+01 3.094073232e+01 -2.681192705e+00 -2.681192705e+00 3.468845388e+01 3.468845144e+01 2.44 3.356935151e+00 3.356935275e+00 2.871237648e+01 2.871237511e+01 -2.709723032e+00 -2.709723032e+00 3.220868147e+01 3.220868121e+01 2.46 2.527455795e+00 2.527455949e+00 2.656733592e+01 2.656733463e+01 -2.731939304e+00 -2.731939304e+00 2.987164454e+01 2.987164548e+01 2.48 1.812496948e+00 1.812497073e+00 2.450552045e+01 2.450551923e+01 -2.748009546e+00 -2.748009546e+00 2.766986844e+01 2.766986821e+01 2.50 1.201848199e+00 1.201848298e+00 2.252682325e+01 2.252682212e+01 -2.758183289e+00 -2.758183289e+00 2.559547568e+01 2.559547445e+01 2.52 6.849848336e-01 6.849849105e-01 2.063112487e+01 2.063112380e+01 -2.762708725e+00 -2.762708725e+00 2.364035127e+01 2.364035041e+01 2.54 2.511983636e-01 2.511984220e-01 1.881828824e+01 1.881828725e+01 -2.761822000e+00 -2.761822000e+00 2.179634953e+01 2.179634872e+01 2.56 -1.102421824e-01 -1.102421537e-01 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