# 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 = Cd3Te # 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 1.634556138e+04 nan nan 0.88 1.419909271e+04 nan nan 0.90 1.238217635e+04 nan nan 0.92 1.083946608e+04 nan nan 0.94 9.523019328e+03 1.618541655e+04 nan 0.96 8.392492537e+03 1.424658737e+04 1.688047009e+04 0.98 7.414365531e+03 1.256952232e+04 1.490054956e+04 1.00 6.564040537e+03 1.111412904e+04 1.319135503e+04 1.02 5.822100765e+03 9.849862169e+03 1.171336227e+04 1.04 5.172162797e+03 8.750293793e+03 1.042967824e+04 1.06 4.601766033e+03 7.792091020e+03 9.308993319e+03 1.08 4.100727503e+03 6.956151393e+03 8.325854586e+03 1.10 3.659677104e+03 6.226429041e+03 7.457855522e+03 1.12 3.270916625e+03 5.587681118e+03 6.686483326e+03 1.14 2.928645787e+03 5.025082799e+03 5.999150424e+03 1.16 2.627531060e+03 4.524980501e+03 5.387269063e+03 1.18 2.361919130e+03 4.076718766e+03 4.842927406e+03 1.20 2.126373057e+03 3.673850004e+03 4.358286333e+03 1.22 1.916488208e+03 3.312611616e+03 3.926312444e+03 1.24 1.729002097e+03 2.989683708e+03 3.541303517e+03 1.26 1.561274382e+03 2.701462958e+03 3.198498846e+03 1.28 1.410984073e+03 2.444162681e+03 2.893514872e+03 1.30 1.276050499e+03 2.213998509e+03 2.622129869e+03 1.32 1.154685732e+03 2.007395449e+03 2.380199173e+03 1.34 1.045483749e+03 1.821348632e+03 2.163903271e+03 1.36 9.473666867e+02 1.653761871e+03 1.970159008e+03 1.38 8.594067539e+02 1.503292609e+03 1.796630879e+03 1.40 7.807033863e+02 1.368797635e+03 1.641319365e+03 1.42 7.103270298e+02 1.249005559e+03 1.502278757e+03 1.44 6.472859714e+02 1.142487002e+03 1.377570656e+03 1.46 5.905458026e+02 1.047703305e+03 1.265294146e+03 1.48 5.391329581e+02 9.630741491e+02 1.163614577e+03 1.50 4.922736815e+02 8.870472288e+02 1.070829855e+03 1.52 4.494650115e+02 8.181605819e+02 9.855467074e+02 1.54 4.104029947e+02 7.551107081e+02 9.068493336e+02 1.56 3.748533709e+02 6.968318201e+02 8.342500698e+02 1.58 3.425902190e+02 6.425479013e+02 7.674505536e+02 1.60 3.133808747e+02 5.917610641e+02 7.061687086e+02 1.62 2.869834645e+02 5.441899267e+02 6.500907479e+02 1.64 2.631486721e+02 4.996932370e+02 5.988653334e+02 1.66 2.416194439e+02 4.581907859e+02 5.521107140e+02 1.68 2.221308336e+02 4.196160942e+02 5.094270092e+02 1.70 2.044169400e+02 3.839006861e+02 4.704098207e+02 1.72 1.882270806e+02 3.509661136e+02 4.346613248e+02 1.74 1.733461074e+02 3.207204907e+02 4.017971257e+02 1.76 1.596114376e+02 2.930578857e+02 3.714544707e+02 1.78 1.469168135e+02 2.678586664e+02 3.433111270e+02 1.80 1.351954240e+02 2.449905489e+02 3.171108638e+02 1.82 1.243938747e+02 2.243104440e+02 2.926751213e+02 1.84 1.144586355e+02 2.056670905e+02 2.698870193e+02 1.86 1.053347226e+02 1.889042599e+02 2.486603188e+02 1.88 9.696690152e+01 1.738639742e+02 2.289207475e+02 1.90 8.930081087e+01 1.603889429e+02 2.106035275e+02 1.92 8.228354411e+01 1.483236616e+02 1.936532562e+02 1.94 7.586352393e+01 1.375147166e+02 1.780206651e+02 1.96 6.999014279e+01 1.278120145e+02 1.636572173e+02 1.98 6.461414969e+01 1.190720500e+02 1.505105898e+02 2.00 5.968913900e+01 1.111620755e+02 1.385228569e+02 2.02 5.517329357e+01 1.039627737e+02 1.276303736e+02 2.04 5.103028308e+01 9.736825624e+01 1.177641549e+02 2.06 4.722863426e+01 9.128507304e+01 1.088505517e+02 2.08 4.373963441e+01 8.563352492e+01 1.008122841e+02 2.10 4.053493790e+01 8.035159605e+01 9.356988801e+01 2.12 3.758540597e+01 7.539701302e+01 8.704357197e+01 2.14 3.486151306e+01 7.074344991e+01 8.115535763e+01 2.16 3.233454061e+01 6.637243078e+01 7.583119054e+01 2.18 2.997802776e+01 6.226680202e+01 7.100250336e+01 2.20 2.776923982e+01 5.840869824e+01 6.660667730e+01 2.22 2.569032775e+01 5.477968626e+01 6.258622652e+01 2.24 2.372876420e+01 5.136128337e+01 5.888737450e+01 2.26 2.187667353e+01 4.813562017e+01 5.545941101e+01 2.28 2.012907921e+01 4.508619602e+01 5.225589055e+01 2.30 1.848195955e+01 4.219861395e+01 4.923738475e+01 2.32 1.693121788e+01 3.946110902e+01 4.637423557e+01 2.34 1.547251822e+01 3.686466576e+01 4.364750841e+01 2.36 1.410133815e+01 3.440259629e+01 4.104715951e+01 2.38 1.281304130e+01 3.206967246e+01 3.856815640e+01 2.40 1.160297790e+01 2.986117651e+01 3.620695382e+01 2.42 1.046661385e+01 2.777227907e+01 3.395998473e+01 2.44 9.399680592e+00 2.579784564e+01 3.182344278e+01 2.46 8.398328018e+00 2.393244269e+01 2.979328397e+01 2.48 7.459250992e+00 2.217037846e+01 2.786523361e+01 2.50 6.579751465e+00 2.050576425e+01 2.603480561e+01 2.52 5.757702220e+00 1.893260389e+01 2.429734090e+01 2.54 4.991403709e+00 1.744491614e+01 2.264806707e+01 2.56 4.279375400e+00 1.603688997e+01 2.108217781e+01 2.58 3.620165865e+00 1.470306654e+01 1.959493724e+01 2.60 3.012252181e+00 1.343853217e+01 1.818180046e+01 2.62 2.454020869e+00 1.223909443e+01 1.683854319e+01 2.64 1.943773116e+00 1.110140209e+01 1.556138413e+01 2.66 1.479726654e+00 1.002296605e+01 1.434707809e+01 2.68 1.060016775e+00 9.002052928e+00 1.319295434e+01 2.70 6.826988300e-01 8.037463434e+00 1.209687902e+01 2.72 3.457527300e-01 7.128263459e+00 1.105713757e+01 2.74 4.708942680e-02 6.273567819e+00 1.007226235e+01 2.76 -2.154403390e-01 5.472437058e+00 9.140859760e+00 2.78 -4.440349702e-01 4.723858525e+00 8.261494292e+00 2.80 -6.409285255e-01 4.026747903e+00 7.432647718e+00 2.82 -8.083747856e-01 3.379946332e+00 6.652722649e+00 2.84 -9.486289092e-01 2.782216025e+00 5.920054258e+00 2.86 -1.063926840e+00 2.232236475e+00 5.232921836e+00 2.88 -1.156462728e+00 1.728601608e+00 4.589563882e+00 2.90 -1.228364846e+00 1.269817631e+00 3.988196665e+00 2.92 -1.281670691e+00 8.543026721e-01 3.427038513e+00 2.94 -1.318302299e+00 4.803871809e-01 2.904336896e+00 2.96 -1.340043122e+00 1.463161131e-01 2.418398983e+00 2.98 -1.348518316e+00 -1.497473321e-01 1.967621903e+00 3.00 -1.345180654e+00 -4.097160233e-01 1.550520938e+00 3.02 -1.331304696e+00 -6.355713181e-01 1.165749722e+00 3.04 -1.307991918e+00 -8.293531610e-01 8.121089390e-01 3.06 -1.276189071e+00 -9.931483582e-01 4.885385617e-01 3.08 -1.236720780e+00 -1.129076349e+00 1.940914359e-01 3.10 -1.190334886e+00 -1.239273074e+00 -7.210865377e-02 3.12 -1.137755422e+00 -1.325872993e+00 -3.109162677e-01 3.14 -1.079733935e+00 -1.390989737e+00 -5.232078997e-01 3.16 -1.017087097e+00 -1.436696001e+00 -7.099083288e-01 3.18 -9.507099811e-01 -1.465003577e+00 -8.719974654e-01 3.20 -8.815621879e-01 -1.477844601e+00 -1.010506312e+00 3.22 -8.106359867e-01 -1.477055273e+00 -1.126512285e+00 3.24 -7.389228974e-01 -1.464363298e+00 -1.221136768e+00 3.26 -6.673895657e-01 -1.441380063e+00 -1.295543174e+00 3.28 -5.969616119e-01 -1.409597954e+00 -1.350934494e+00 3.30 -5.285097703e-01 -1.370392195e+00 -1.388550149e+00 3.32 -4.628358735e-01 -1.325025274e+00 -1.409662127e+00 3.34 -4.006585778e-01 -1.274650876e+00 -1.415570343e+00 3.36 -3.425991797e-01 -1.220314021e+00 -1.407597237e+00 3.38 -2.891679911e-01 -1.162945793e+00 -1.387081606e+00 3.40 -2.407518326e-01 -1.103354854e+00 -1.355371641e+00 3.42 -1.976033428e-01 -1.042222093e+00 -1.313817227e+00 3.44 -1.598329562e-01 -9.801058855e-01 -1.263761546e+00 3.46 -1.274045897e-01 -9.174615025e-01 -1.206532036e+00 3.48 -1.001362964e-01 -8.546723876e-01 -1.143430810e+00 3.50 -7.770734559e-02 -7.920872066e-01 -1.075724657e+00 3.52 -5.967329330e-02 -7.300543519e-01 -1.004634769e+00 3.54 -4.549043936e-02 -6.689442249e-01 -9.313263788e-01 3.56 -3.455037052e-02 -6.091518360e-01 -8.568985409e-01 3.58 -2.622372292e-02 -5.510800873e-01 -7.823742804e-01 3.60 -1.990962462e-02 -4.951142525e-01 -7.086914286e-01 3.62 -1.508368395e-02 -4.416013798e-01 -6.366944492e-01 3.64 -1.133403693e-02 -3.908399416e-01 -5.671276093e-01 3.66 -8.374411471e-03 -3.430757932e-01 -5.006298645e-01 3.68 -6.028641907e-03 -2.985004289e-01 -4.377318253e-01 3.70 -4.193255658e-03 -2.572506412e-01 -3.788551473e-01 3.72 -2.796894668e-03 -2.194096764e-01 -3.243146079e-01 3.74 -1.774786922e-03 -1.850099841e-01 -2.743229947e-01 3.76 -1.061164504e-03 -1.540375107e-01 -2.289986932e-01 3.78 -5.905663165e-04 -1.264372633e-01 -1.883755292e-01 3.80 -3.011011207e-04 -1.021195925e-01 -1.524139859e-01 3.82 -1.377267662e-04 -8.096633324e-02 -1.210124553e-01 3.84 -5.494539435e-05 -6.283571403e-02 -9.401683264e-02 3.86 -1.838800245e-05 -4.756495453e-02 -7.122677142e-02 3.88 -4.884299026e-06 -3.496991704e-02 -5.239757818e-02 3.90 -9.493523031e-07 -2.484218652e-02 -3.723823130e-02 3.92 -1.192124060e-07 -1.694536146e-02 -2.540810838e-02 3.94 -7.910632082e-09 -1.101350670e-02 -1.651675113e-02 3.96 -1.961464197e-10 -6.754701264e-03 -1.013097324e-02 3.98 -9.456071312e-13 -3.860984200e-03 -5.791196218e-03 4.00 -2.195200707e-16 -2.023700408e-03 -3.035491533e-03 4.02 -6.631785114e-23 -9.517793777e-04 -1.427659457e-03 4.04 -5.259862584e-38 -3.899597432e-04 -5.849384919e-04 4.06 -3.424981933e-111 -1.335347453e-04 -2.003020327e-04 4.08 0.000000000e+00 -3.599431080e-05 -5.399146255e-05 4.10 0.000000000e+00 -6.980082722e-06 -1.047012401e-05 4.12 0.000000000e+00 -8.452617759e-07 -1.267892663e-06 4.14 0.000000000e+00 -5.046547717e-08 -7.569821575e-08 4.16 0.000000000e+00 -9.699529566e-10 -1.454929435e-09 4.18 0.000000000e+00 -2.552363787e-12 -3.828545680e-12 4.20 0.000000000e+00 -1.239681067e-16 -1.859521601e-16 4.22 0.000000000e+00 -2.598250037e-25 -3.897375055e-25 4.24 0.000000000e+00 -9.240118089e-52 -1.386017713e-51 4.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 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 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