# Diatom energy (eV) vs. 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 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r Cd Cd Cd Se Cd Te Se Se Se Te Te Te 0.02 3.715578499e+05 1.005495232e+05 2.335633234e+04 2.318163526e+04 9.213801983e+03 4.978637074e+04 0.04 3.715578499e+05 1.005495232e+05 2.335633234e+04 2.318163526e+04 9.213801983e+03 4.978637074e+04 0.06 3.715578499e+05 1.005495232e+05 2.335633234e+04 2.318163526e+04 9.213801983e+03 4.978637074e+04 0.08 3.715578499e+05 1.005495232e+05 2.335633234e+04 2.318163526e+04 9.213801983e+03 4.978637074e+04 0.10 3.697715306e+05 9.962054372e+04 2.335274292e+04 2.318156185e+04 9.203674989e+03 4.972423039e+04 0.12 2.047571953e+05 6.040033350e+04 1.505543211e+04 1.495082246e+04 6.156816151e+03 3.167609167e+04 0.14 1.236828609e+05 3.922071412e+04 1.037838882e+04 1.030622503e+04 4.371072532e+03 2.159468134e+04 0.16 7.989773937e+04 2.695940775e+04 7.514219450e+03 7.458852986e+03 3.243846712e+03 1.548447323e+04 0.18 5.432625615e+04 1.935330918e+04 5.648118370e+03 5.602306134e+03 2.490056959e+03 1.153936345e+04 0.20 3.846100010e+04 1.437615372e+04 4.372606190e+03 4.332704929e+03 1.962988881e+03 8.864480246e+03 0.22 2.813218301e+04 1.097776600e+04 3.466833104e+03 3.430880564e+03 1.581109211e+03 6.978764345e+03 0.24 2.113850941e+04 8.575466287e+03 2.803265534e+03 2.770140534e+03 1.296278544e+03 5.606446028e+03 0.26 1.624599988e+04 6.827634328e+03 2.304378351e+03 2.273405110e+03 1.078645368e+03 4.580998937e+03 0.28 1.272777498e+04 5.524645299e+03 1.921003221e+03 1.891753477e+03 9.089324849e+02 3.797446800e+03 0.30 1.013745447e+04 4.532847509e+03 1.620823583e+03 1.593012602e+03 7.742592859e+02 3.187177521e+03 0.32 8.191006547e+03 3.764199145e+03 1.381942501e+03 1.355371992e+03 6.657650621e+02 2.703942024e+03 0.34 6.702078893e+03 3.159045419e+03 1.189128096e+03 1.163653745e+03 5.771993237e+02 2.315724257e+03 0.36 5.545096291e+03 2.675959962e+03 1.031539108e+03 1.007051505e+03 5.040551459e+02 1.999840369e+03 0.38 4.633426550e+03 2.285545819e+03 9.013020954e+02 8.777151104e+02 4.430194913e+02 1.739886653e+03 0.40 3.906045102e+03 1.966538363e+03 7.925957160e+02 7.698393187e+02 3.916149047e+02 1.523783888e+03 0.42 3.319158291e+03 1.703289892e+03 7.010465565e+02 6.790621854e+02 3.479602358e+02 1.342492156e+03 0.44 2.840808315e+03 1.484107365e+03 6.233214706e+02 6.020590113e+02 3.106073551e+02 1.189146937e+03 0.46 2.447319584e+03 1.300130620e+03 5.568469582e+02 5.362627065e+02 2.784275526e+02 1.058466695e+03 0.48 2.120910164e+03 1.144560760e+03 4.996124897e+02 4.796677469e+02 2.505311106e+02 9.463390132e+02 0.50 1.848056688e+03 1.012120254e+03 4.500303809e+02 4.306904632e+02 2.262094545e+02 8.495267900e+02 0.52 1.618355984e+03 8.986690712e+02 4.068344606e+02 3.880679816e+02 2.048929313e+02 7.654563761e+02 0.54 1.423720579e+03 8.009278729e+02 3.690057862e+02 3.507841237e+02 1.861195930e+02 6.920627782e+02 0.56 1.257801887e+03 7.162758086e+02 3.357174983e+02 3.180143883e+02 1.695118306e+02 6.276750576e+02 0.58 1.115571396e+03 6.426008724e+02 3.062934077e+02 2.890846316e+02 1.547586871e+02 5.709305226e+02 0.60 9.930128675e+02 5.781880104e+02 2.801765648e+02 2.634396967e+02 1.416023297e+02 5.207097652e+02 0.62 8.868935926e+02 5.216345428e+02 2.569051625e+02 2.406193676e+02 1.298276094e+02 4.760869992e+02 0.64 7.945926465e+02 4.717856017e+02 2.360938917e+02 2.202397592e+02 1.192539197e+02 4.362917296e+02 0.66 7.139707103e+02 4.276844141e+02 2.174193974e+02 2.019787990e+02 1.097288074e+02 4.006789164e+02 0.68 6.432704655e+02 3.885336861e+02 2.006088312e+02 1.855647990e+02 1.011229087e+02 3.687055563e+02 0.70 5.810397818e+02 3.536653712e+02 1.854307802e+02 1.707674071e+02 9.332591575e+01 3.399121673e+02 0.72 5.260719810e+02 3.225168275e+02 1.716880293e+02 1.573903740e+02 8.624333589e+01 3.139080432e+02 0.74 4.773590455e+02 2.946118814e+02 1.592117409e+02 1.452657537e+02 7.979386890e+01 2.903594222e+02 0.76 4.340547165e+02 2.695456835e+02 1.478567518e+02 1.342491986e+02 7.390728056e+01 2.689799568e+02 0.78 3.954451786e+02 2.469725347e+02 1.374977446e+02 1.242161488e+02 6.852266046e+01 2.495229585e+02 0.80 3.609256440e+02 2.265960259e+02 1.280261219e+02 1.150587029e+02 6.358698968e+01 2.317750842e+02 0.82 3.299815326e+02 2.081610219e+02 1.193474282e+02 1.066830547e+02 5.905395801e+01 2.155511433e+02 0.84 3.021732508e+02 1.914470961e+02 1.113792276e+02 9.900736757e+01 5.488297945e+01 2.006898189e+02 0.86 2.771238318e+02 1.762631429e+02 1.040493320e+02 9.196001439e+01 5.103837471e+01 1.870501259e+02 0.88 2.545088332e+02 1.624429179e+02 9.729433577e+01 8.547810849e+01 4.748868293e+01 1.745084502e+02 0.90 2.340480539e+02 1.498413422e+02 9.105837466e+01 7.950627041e+01 4.420608419e+01 1.629560871e+02 0.92 2.154986956e+02 1.383314216e+02 8.529209077e+01 7.399559600e+01 4.116591048e+01 1.522971609e+02 0.94 1.986497079e+02 1.278016666e+02 7.995175539e+01 6.890277961e+01 3.834623234e+01 1.424468809e+02 0.96 1.833170786e+02 1.181539304e+02 7.499852628e+01 6.418937628e+01 3.572750528e+01 1.333300618e+02 0.98 1.693399088e+02 1.093015766e+02 7.039781544e+01 5.982116722e+01 3.329227017e+01 1.248798649e+02 1.00 1.565771178e+02 1.011679356e+02 6.611874864e+01 5.576762703e+01 3.102489377e+01 1.170367294e+02 1.02 1.449046719e+02 9.368499219e+01 6.213370394e+01 5.200145972e+01 2.891134838e+01 1.097474556e+02 1.04 1.342132468e+02 8.679226536e+01 5.841791431e+01 4.849820490e+01 2.693901923e+01 1.029644201e+02 1.06 1.244062478e+02 8.043585231e+01 5.494912564e+01 4.523589601e+01 2.509654011e+01 9.664489831e+01 1.08 1.153981259e+02 7.456760810e+01 5.170730046e+01 4.219476687e+01 2.337364938e+01 9.075048485e+01 1.10 1.071129391e+02 6.914443917e+01 4.867436235e+01 3.935699575e+01 2.176106553e+01 8.524658540e+01 1.12 9.948313287e+01 6.412770024e+01 4.583397258e+01 3.670648419e+01 2.025037847e+01 8.010197755e+01 1.14 9.244848147e+01 5.948266071e+01 4.317133629e+01 3.422866382e+01 1.883395399e+01 7.528843529e+01 1.16 8.595518584e+01 5.517805479e+01 4.067303272e+01 3.191032744e+01 1.750485130e+01 7.078039202e+01 1.18 7.995509264e+01 5.118568245e+01 3.832686724e+01 2.973948216e+01 1.625674876e+01 6.655464951e+01 1.20 7.440502233e+01 4.748006504e+01 3.612174055e+01 2.770521925e+01 1.508388088e+01 6.259012753e+01 1.22 6.926618199e+01 4.403814327e+01 3.404753457e+01 2.579760050e+01 1.398098031e+01 5.886763604e+01 1.24 6.450365890e+01 4.083901341e+01 3.209501109e+01 2.400755834e+01 1.294322826e+01 5.536967985e+01 1.26 6.008597881e+01 3.786369613e+01 3.025572287e+01 2.232680650e+01 1.196620992e+01 5.208028504e+01 1.28 5.598471974e+01 3.509493232e+01 2.852193431e+01 2.074776232e+01 1.104587504e+01 4.898484474e+01 1.30 5.217417490e+01 3.251700422e+01 2.688655180e+01 1.926347684e+01 1.017850269e+01 4.606998384e+01 1.32 4.863105695e+01 3.011557686e+01 2.534306147e+01 1.786757336e+01 9.360670165e+00 4.332343786e+01 1.34 4.533423821e+01 2.787755846e+01 2.388547342e+01 1.655419230e+01 8.589224893e+00 4.073394577e+01 1.36 4.226452263e+01 2.579097614e+01 2.250827302e+01 1.531794248e+01 7.861259754e+00 3.829115443e+01 1.38 3.940444369e+01 2.384486603e+01 2.120637607e+01 1.415385719e+01 7.174090628e+00 3.598553324e+01 1.40 3.673808723e+01 2.202917530e+01 1.997508977e+01 1.305735524e+01 6.525236153e+00 3.380829832e+01 1.42 3.425093306e+01 2.033467502e+01 1.881007752e+01 1.202420596e+01 5.912400321e+00 3.175134368e+01 1.44 3.192971644e+01 1.875288263e+01 1.770732646e+01 1.105049769e+01 5.333455494e+00 2.980718066e+01 1.46 2.976230305e+01 1.727599209e+01 1.666311991e+01 1.013260948e+01 4.786428433e+00 2.796888264e+01 1.48 2.773757978e+01 1.589681194e+01 1.567401082e+01 9.267186028e+00 4.269487165e+00 2.623003609e+01 1.50 2.584535585e+01 1.460870960e+01 1.473679906e+01 8.451114325e+00 3.780928470e+00 2.458469564e+01 1.52 2.407627546e+01 1.340556138e+01 1.384851056e+01 7.681503256e+00 3.319167840e+00 2.302734413e+01 1.54 2.242173930e+01 1.228170718e+01 1.300637808e+01 6.955664960e+00 2.882729217e+00 2.155285662e+01 1.56 2.087383493e+01 1.123191068e+01 1.220782437e+01 6.271097846e+00 2.470236732e+00 2.015646734e+01 1.58 1.942527326e+01 1.025132208e+01 1.145044667e+01 5.625471300e+00 2.080405927e+00 1.883374042e+01 1.60 1.806933310e+01 9.335445702e+00 1.073200243e+01 5.016611559e+00 1.712037133e+00 1.758054238e+01 1.62 1.679980964e+01 8.480110322e+00 1.005039672e+01 4.442489808e+00 1.364008186e+00 1.639301857e+01 1.64 1.561096954e+01 7.681441820e+00 9.403670510e+00 3.901209855e+00 1.035269189e+00 1.526757028e+01 1.66 1.449750955e+01 6.935838991e+00 8.789990227e+00 3.390998243e+00 7.248362094e-01 1.420083487e+01 1.68 1.345451937e+01 6.239951642e+00 8.207637812e+00 2.910194619e+00 4.317865252e-01 1.318966751e+01 1.70 1.247744879e+01 5.590660169e+00 7.655002220e+00 2.457243008e+00 1.552543887e-01 1.223112416e+01 1.72 1.156207642e+01 4.985057539e+00 7.130571239e+00 2.030683930e+00 -1.055740692e-01 1.132244651e+01 1.74 1.070448345e+01 4.420432615e+00 6.632924065e+00 1.629147063e+00 -3.514636846e-01 1.046104772e+01 1.76 9.901027914e+00 3.894254886e+00 6.160724702e+00 1.251345008e+00 -5.831347596e-01 9.644500147e+00 1.78 9.148322625e+00 3.404160747e+00 5.712715779e+00 8.960665238e-01 -8.012656002e-01 8.870523077e+00 1.80 8.443214565e+00 2.947941078e+00 5.287712844e+00 5.621715977e-01 -1.006495705e+00 8.136972357e+00 1.82 7.782766374e+00 2.523529456e+00 4.884599010e+00 2.485863136e-01 -1.199428815e+00 7.441830502e+00 1.84 7.164239170e+00 2.128991648e+00 4.502320630e+00 -4.570238252e-02 -1.380635166e+00 6.783197430e+00 1.86 6.585077564e+00 1.762515985e+00 4.139882376e+00 -3.216504529e-01 -1.550653629e+00 6.159282599e+00 1.88 6.042895001e+00 1.422404856e+00 3.796343765e+00 -5.801607267e-01 -1.709994511e+00 5.568397046e+00 1.90 5.535461387e+00 1.107065849e+00 3.470814946e+00 -8.220870384e-01 -1.859140783e+00 5.008946434e+00 1.92 5.060691171e+00 8.150050505e-01 3.162453510e+00 -1.048236791e+00 -1.998550321e+00 4.479424627e+00 1.94 4.616632455e+00 5.448195167e-01 2.870461350e+00 -1.259374930e+00 -2.128657571e+00 3.978407783e+00 1.96 4.201457431e+00 2.951916986e-01 2.594081733e+00 -1.456226115e+00 -2.249874964e+00 3.504548687e+00 1.98 3.813453130e+00 6.488296352e-02 2.332596563e+00 -1.639477657e+00 -2.362594546e+00 3.056571917e+00 2.00 3.451013281e+00 -1.472713799e-01 2.085323930e+00 -1.809781822e+00 -2.467189136e+00 2.633268732e+00 2.02 3.112630726e+00 -3.423671527e-01 1.851615815e+00 -1.967758179e+00 -2.564013588e+00 2.233493410e+00 2.04 2.796890316e+00 -5.214358306e-01 1.630855956e+00 -2.113995580e+00 -2.653406079e+00 1.856158485e+00 2.06 2.502462654e+00 -6.854487702e-01 1.422457931e+00 -2.249054259e+00 -2.735689003e+00 1.500231521e+00 2.08 2.228098103e+00 -8.353211173e-01 1.225863187e+00 -2.373467285e+00 -2.811170013e+00 1.164731596e+00 2.10 1.972621376e+00 -9.719153654e-01 1.040539575e+00 -2.487742582e+00 -2.880142927e+00 8.487260366e-01 2.12 1.734926503e+00 -1.096044747e+00 8.659795878e-01 -2.592364069e+00 -2.942888642e+00 5.513273375e-01 2.14 1.513972207e+00 -1.208476343e+00 7.016990122e-01 -2.687793523e+00 -2.999675753e+00 2.716908262e-01 2.16 1.308777657e+00 -1.309933922e+00 5.472355527e-01 -2.774471405e+00 -3.050761411e+00 9.011552976e-03 2.18 1.118418528e+00 -1.401100569e+00 4.021475913e-01 -2.852818433e+00 -3.096392036e+00 -2.374774629e-01 2.20 9.420232898e-01 -1.482621288e+00 2.660129928e-01 -2.923236597e+00 -3.136803780e+00 -4.685078918e-01 2.22 7.787698885e-01 -1.555105141e+00 1.384280656e-01 -2.986110157e+00 -3.172223192e+00 -6.847781997e-01 2.24 6.278825867e-01 -1.619127577e+00 1.900650387e-02 -3.041806762e+00 -3.202867887e+00 -8.869549221e-01 2.26 4.886290693e-01 -1.675232275e+00 -9.262148229e-02 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