# 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 = CdHgS2 # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 2.885501894e+04 2.885501910e+04 0.88 2.509675539e+04 2.509675554e+04 0.90 2.186479778e+04 2.186479791e+04 0.92 1.907889315e+04 1.907889327e+04 0.94 1.668202748e+04 1.668202757e+04 0.96 1.462689457e+04 1.462689466e+04 0.98 1.287070591e+04 1.287070599e+04 1.00 1.137247566e+04 1.137247573e+04 1.02 1.009036018e+04 1.009036025e+04 1.04 8.984632353e+03 8.984632415e+03 1.06 8.021446175e+03 8.021446232e+03 1.08 7.174241935e+03 7.174241976e+03 1.10 6.425354405e+03 6.425354453e+03 1.12 5.761879425e+03 5.761879461e+03 1.14 5.172329502e+03 5.172329544e+03 1.16 4.646629843e+03 4.646629876e+03 1.18 4.175865417e+03 4.175865447e+03 1.20 3.752542547e+03 3.752542573e+03 1.22 3.371100174e+03 3.371100198e+03 1.24 3.028238803e+03 3.028238826e+03 1.26 2.722058990e+03 2.722059011e+03 1.28 2.450552928e+03 2.450552947e+03 1.30 2.211159243e+03 2.211159261e+03 1.32 2.000800714e+03 2.000800731e+03 1.34 1.816026582e+03 1.816026590e+03 1.36 1.653246092e+03 1.653246099e+03 1.38 1.509018101e+03 1.509018103e+03 1.40 1.380297266e+03 1.380297269e+03 1.42 1.264479049e+03 1.264479050e+03 1.44 1.159265997e+03 1.159266006e+03 1.46 1.062707959e+03 1.062707960e+03 1.48 9.733920095e+02 9.733920171e+02 1.50 8.903949589e+02 8.903949658e+02 1.52 8.131441328e+02 8.131441391e+02 1.54 7.413452810e+02 7.413452867e+02 1.56 6.748521437e+02 6.748521489e+02 1.58 6.135378276e+02 6.135378323e+02 1.60 5.572497751e+02 5.572497791e+02 1.62 5.058095338e+02 5.058095374e+02 1.64 4.590194357e+02 4.590194381e+02 1.66 4.166699701e+02 4.166699724e+02 1.68 3.785450375e+02 3.785450402e+02 1.70 3.444219659e+02 3.444219684e+02 1.72 3.140638435e+02 3.140638457e+02 1.74 2.872054130e+02 2.872054146e+02 1.76 2.635418460e+02 2.635418474e+02 1.78 2.427296827e+02 2.427296841e+02 1.80 2.243986464e+02 2.243986477e+02 1.82 2.081704578e+02 2.081704591e+02 1.84 1.936799009e+02 1.936799022e+02 1.86 1.805906292e+02 1.805906304e+02 1.88 1.686037929e+02 1.686037938e+02 1.90 1.574714702e+02 1.574714712e+02 1.92 1.470193659e+02 1.470193669e+02 1.94 1.371526080e+02 1.371526089e+02 1.96 1.278294879e+02 1.278294887e+02 1.98 1.190311060e+02 1.190311069e+02 2.00 1.107472910e+02 1.107472913e+02 2.02 1.029700089e+02 1.029700092e+02 2.04 9.569021105e+01 9.569021187e+01 2.06 8.889704915e+01 8.889704937e+01 2.08 8.257762365e+01 8.257762415e+01 2.10 7.671675031e+01 7.671675052e+01 2.12 7.129675599e+01 7.129675620e+01 2.14 6.629731246e+01 6.629731278e+01 2.16 6.169533615e+01 6.169533682e+01 2.18 5.746499059e+01 5.746499122e+01 2.20 5.357781824e+01 5.357781876e+01 2.22 5.000306409e+01 5.000306426e+01 2.24 4.670821561e+01 4.670821618e+01 2.26 4.365981768e+01 4.365981815e+01 2.28 4.082453628e+01 4.082453658e+01 2.30 3.817044835e+01 3.817044864e+01 2.32 3.566843530e+01 3.566843558e+01 2.34 3.329349869e+01 3.329349896e+01 2.36 3.102578210e+01 3.102578235e+01 2.38 2.885108207e+01 2.885108231e+01 2.40 2.676066227e+01 2.676066233e+01 2.42 2.475025233e+01 2.475025239e+01 2.44 2.281838107e+01 2.281838113e+01 2.46 2.096469451e+01 2.096469457e+01 2.48 1.918901072e+01 1.918901078e+01 2.50 1.749111529e+01 1.749111534e+01 2.52 1.587077186e+01 1.587077190e+01 2.54 1.432771828e+01 1.432771836e+01 2.56 1.286165453e+01 1.286165461e+01 2.58 1.147223053e+01 1.147223061e+01 2.60 1.015903363e+01 1.015903370e+01 2.62 8.921576108e+00 8.921576176e+00 2.64 7.759282691e+00 7.759282754e+00 2.66 6.671478046e+00 6.671478104e+00 2.68 5.657374245e+00 5.657374204e+00 2.70 4.716059306e+00 4.716059252e+00 2.72 3.846484339e+00 3.846484356e+00 2.74 3.047452714e+00 3.047452777e+00 2.76 2.317609432e+00 2.317609437e+00 2.78 1.655430870e+00 1.655430875e+00 2.80 1.059216378e+00 1.059216372e+00 2.82 5.270797205e-01 5.270797160e-01 2.84 5.694444089e-02 5.694443697e-02 2.86 -3.534610926e-01 -3.534610959e-01 2.88 -7.066053009e-01 -7.066053038e-01 2.90 -1.005152620e+00 -1.005152622e+00 2.92 -1.251959735e+00 -1.251959737e+00 2.94 -1.450068443e+00 -1.450068443e+00 2.96 -1.602694731e+00 -1.602694732e+00 2.98 -1.713213772e+00 -1.713213772e+00 3.00 -1.785140427e+00 -1.785140427e+00 3.02 -1.822105093e+00 -1.822105093e+00 3.04 -1.827824688e+00 -1.827824688e+00 3.06 -1.806068796e+00 -1.806068796e+00 3.08 -1.760621147e+00 -1.760621147e+00 3.10 -1.695236820e+00 -1.695236820e+00 3.12 -1.613595872e+00 -1.613595872e+00 3.14 -1.519254413e+00 -1.519254413e+00 3.16 -1.415594493e+00 -1.415594493e+00 3.18 -1.305774619e+00 -1.305774619e+00 3.20 -1.192683083e+00 -1.192683083e+00 3.22 -1.078896689e+00 -1.078896689e+00 3.24 -9.666477302e-01 -9.666477302e-01 3.26 -8.578022058e-01 -8.578022058e-01 3.28 -7.538520516e-01 -7.538520516e-01 3.30 -6.559235464e-01 -6.559235464e-01 3.32 -5.648028030e-01 -5.648028030e-01 3.34 -4.809772711e-01 -4.809772711e-01 3.36 -4.046894983e-01 -4.046894983e-01 3.38 -3.359963897e-01 -3.359963897e-01 3.40 -2.748247914e-01 -2.748247914e-01 3.42 -2.210137164e-01 -2.210137164e-01 3.44 -1.743361917e-01 -1.743361917e-01 3.46 -1.344999456e-01 -1.344999456e-01 3.48 -1.011352194e-01 -1.011352194e-01 3.50 -7.378609319e-02 -7.378609319e-02 3.52 -5.191952990e-02 -5.191952990e-02 3.54 -3.494989669e-02 -3.494989669e-02 3.56 -2.226284376e-02 -2.226284376e-02 3.58 -1.322614147e-02 -1.322614147e-02 3.60 -7.188839937e-03 -7.188839937e-03 3.62 -3.483766664e-03 -3.483766664e-03 3.64 -1.452142547e-03 -1.452142547e-03 3.66 -4.941440540e-04 -4.941440540e-04 3.68 -1.267810327e-04 -1.267810327e-04 3.70 -2.159320908e-05 -2.159320908e-05 3.72 -1.964322916e-06 -1.964322916e-06 3.74 -6.369668368e-08 -6.369668368e-08 3.76 -3.155347997e-10 -3.155347997e-10 3.78 -2.851092639e-14 -2.851092639e-14 3.80 -3.267869361e-23 -3.267869361e-23 3.82 -1.407973616e-59 -1.407973616e-59 3.84 0.000000000e+00 0.000000000e+00 3.86 0.000000000e+00 0.000000000e+00 3.88 0.000000000e+00 0.000000000e+00 3.90 0.000000000e+00 0.000000000e+00 3.92 0.000000000e+00 0.000000000e+00 3.94 0.000000000e+00 0.000000000e+00 3.96 0.000000000e+00 0.000000000e+00 3.98 0.000000000e+00 0.000000000e+00 4.00 0.000000000e+00 0.000000000e+00 4.02 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 0.000000000e+00 4.16 0.000000000e+00 0.000000000e+00 4.18 0.000000000e+00 0.000000000e+00 4.20 0.000000000e+00 0.000000000e+00 4.22 0.000000000e+00 0.000000000e+00 4.24 0.000000000e+00 0.000000000e+00 4.26 0.000000000e+00 0.000000000e+00 4.28 0.000000000e+00 0.000000000e+00 4.30 0.000000000e+00 0.000000000e+00 4.32 0.000000000e+00 0.000000000e+00 4.34 0.000000000e+00 0.000000000e+00 4.36 0.000000000e+00 0.000000000e+00 4.38 0.000000000e+00 0.000000000e+00 4.40 0.000000000e+00 0.000000000e+00 4.42 0.000000000e+00 0.000000000e+00 4.44 0.000000000e+00 0.000000000e+00 4.46 0.000000000e+00 0.000000000e+00 4.48 0.000000000e+00 0.000000000e+00 4.50 0.000000000e+00 0.000000000e+00 4.52 0.000000000e+00 0.000000000e+00 4.54 0.000000000e+00 0.000000000e+00 4.56 0.000000000e+00 0.000000000e+00 4.58 0.000000000e+00 0.000000000e+00 4.60 0.000000000e+00 0.000000000e+00 4.62 0.000000000e+00 0.000000000e+00 4.64 0.000000000e+00 0.000000000e+00 4.66 0.000000000e+00 0.000000000e+00 4.68 0.000000000e+00 0.000000000e+00 4.70 0.000000000e+00 0.000000000e+00 4.72 0.000000000e+00 0.000000000e+00 4.74 0.000000000e+00 0.000000000e+00 4.76 0.000000000e+00 0.000000000e+00 4.78 0.000000000e+00 0.000000000e+00 4.80 0.000000000e+00 0.000000000e+00 4.82 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 4.92 0.000000000e+00 0.000000000e+00 4.94 0.000000000e+00 0.000000000e+00 4.96 0.000000000e+00 0.000000000e+00 4.98 0.000000000e+00 0.000000000e+00 5.00 0.000000000e+00 0.000000000e+00 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 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