# 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 = Hg2STe # 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 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 1.541919611e+04 1.541919603e+04 0.96 1.356476633e+04 1.356476626e+04 0.98 1.197404994e+04 1.197404988e+04 1.00 1.060425459e+04 1.060425453e+04 1.02 9.417341882e+03 9.417341836e+03 1.04 8.383251282e+03 8.383251240e+03 1.06 7.478954256e+03 7.478954217e+03 1.08 6.684591495e+03 6.684591458e+03 1.10 5.982745773e+03 5.982745740e+03 1.12 5.359096279e+03 5.359096249e+03 1.14 4.802507584e+03 4.802507556e+03 1.16 4.304722245e+03 4.304722222e+03 1.18 3.859425560e+03 3.859425540e+03 1.20 3.462015588e+03 3.462015569e+03 1.22 3.108769857e+03 3.108769839e+03 1.24 2.795794832e+03 2.795794813e+03 1.26 2.518846785e+03 2.518846770e+03 1.28 2.273807708e+03 2.273807694e+03 1.30 2.057145105e+03 2.057145092e+03 1.32 1.865771682e+03 1.865771670e+03 1.34 1.696657808e+03 1.696657796e+03 1.36 1.546796876e+03 1.546796865e+03 1.38 1.413334453e+03 1.413334443e+03 1.40 1.293732411e+03 1.293732402e+03 1.42 1.185881374e+03 1.185881365e+03 1.44 1.088031727e+03 1.088031718e+03 1.46 9.987001032e+02 9.987000973e+02 1.48 9.166634419e+02 9.166634386e+02 1.50 8.409258447e+02 8.409258354e+02 1.52 7.707093736e+02 7.707093671e+02 1.54 7.055040160e+02 7.055040109e+02 1.56 6.450417595e+02 6.450417579e+02 1.58 5.891662037e+02 5.891662002e+02 1.60 5.377335497e+02 5.377335465e+02 1.62 4.905870313e+02 4.905870284e+02 1.64 4.475563165e+02 4.475563139e+02 1.66 4.084582455e+02 4.084582430e+02 1.68 3.730947619e+02 3.730947597e+02 1.70 3.412487645e+02 3.412487625e+02 1.72 3.126793335e+02 3.126793317e+02 1.74 2.871172414e+02 2.871172400e+02 1.76 2.642646735e+02 2.642646720e+02 1.78 2.438040702e+02 2.438040684e+02 1.80 2.254162763e+02 2.254162750e+02 1.82 2.088050333e+02 2.088050326e+02 1.84 1.937203820e+02 1.937203808e+02 1.86 1.799683644e+02 1.799683634e+02 1.88 1.673992379e+02 1.673992371e+02 1.90 1.558849115e+02 1.558849108e+02 1.92 1.453034243e+02 1.453034235e+02 1.94 1.355336130e+02 1.355336124e+02 1.96 1.264583761e+02 1.264583754e+02 1.98 1.179746880e+02 1.179746874e+02 2.00 1.100046664e+02 1.100046658e+02 2.02 1.025003452e+02 1.025003448e+02 2.04 9.543730286e+01 9.543730246e+01 2.06 8.880139547e+01 8.880139508e+01 2.08 8.257950933e+01 8.257950896e+01 2.10 7.675716482e+01 7.675716447e+01 2.12 7.131829590e+01 7.131829556e+01 2.14 6.624520745e+01 6.624520713e+01 2.16 6.151860328e+01 6.151860318e+01 2.18 5.711771144e+01 5.711771124e+01 2.20 5.302052848e+01 5.302052838e+01 2.22 4.920421036e+01 4.920421027e+01 2.24 4.564561181e+01 4.564561153e+01 2.26 4.232196124e+01 4.232196116e+01 2.28 3.921161732e+01 3.921161715e+01 2.30 3.629479744e+01 3.629479727e+01 2.32 3.355415012e+01 3.355414996e+01 2.34 3.097504153e+01 3.097504129e+01 2.36 2.854551798e+01 2.854551775e+01 2.38 2.625602522e+01 2.625602507e+01 2.40 2.409899704e+01 2.409899682e+01 2.42 2.206831783e+01 2.206831762e+01 2.44 2.015863224e+01 2.015863203e+01 2.46 1.836471254e+01 1.836471241e+01 2.48 1.668117262e+01 1.668117250e+01 2.50 1.510249069e+01 1.510249057e+01 2.52 1.362311570e+01 1.362311559e+01 2.54 1.223757899e+01 1.223757889e+01 2.56 1.094062176e+01 1.094062166e+01 2.58 9.727335447e+00 9.727335353e+00 2.60 8.593300399e+00 8.593300358e+00 2.62 7.534699475e+00 7.534699436e+00 2.64 6.548375621e+00 6.548375585e+00 2.66 5.631803989e+00 5.631803954e+00 2.68 4.782963534e+00 4.782963502e+00 2.70 4.000128364e+00 4.000128333e+00 2.72 3.281641486e+00 3.281641458e+00 2.74 2.625750725e+00 2.625750698e+00 2.76 2.030544274e+00 2.030544249e+00 2.78 1.493950125e+00 1.493950102e+00 2.80 1.013744463e+00 1.013744442e+00 2.82 5.875541485e-01 5.875541293e-01 2.84 2.128592393e-01 2.128592218e-01 2.86 -1.130018019e-01 -1.130018177e-01 2.88 -3.928237120e-01 -3.928237405e-01 2.90 -6.295225101e-01 -6.295225228e-01 2.92 -8.261197351e-01 -8.261197579e-01 2.94 -9.857227053e-01 -9.857227256e-01 2.96 -1.111500394e+00 -1.111500403e+00 2.98 -1.206655095e+00 -1.206655096e+00 3.00 -1.274389903e+00 -1.274389910e+00 3.02 -1.317872382e+00 -1.317872382e+00 3.04 -1.340195007e+00 -1.340195007e+00 3.06 -1.344333551e+00 -1.344333551e+00 3.08 -1.333104845e+00 -1.333104845e+00 3.10 -1.309126053e+00 -1.309126053e+00 3.12 -1.274778199e+00 -1.274778199e+00 3.14 -1.232177278e+00 -1.232177278e+00 3.16 -1.183156761e+00 -1.183156761e+00 3.18 -1.129265350e+00 -1.129265350e+00 3.20 -1.071783028e+00 -1.071783028e+00 3.22 -1.011756466e+00 -1.011756466e+00 3.24 -9.500511045e-01 -9.500511045e-01 3.26 -8.874120286e-01 -8.874120286e-01 3.28 -8.245204467e-01 -8.245204467e-01 3.30 -7.620303579e-01 -7.620303579e-01 3.32 -7.005750307e-01 -7.005750307e-01 3.34 -6.407459886e-01 -6.407459886e-01 3.36 -5.830602907e-01 -5.830602907e-01 3.38 -5.279325119e-01 -5.279325119e-01 3.40 -4.756576157e-01 -4.756576157e-01 3.42 -4.264052385e-01 -4.264052385e-01 3.44 -3.802260693e-01 -3.802260693e-01 3.46 -3.370702277e-01 -3.370702277e-01 3.48 -2.968167760e-01 -2.968167760e-01 3.50 -2.593123883e-01 -2.593123883e-01 3.52 -2.244143359e-01 -2.244143359e-01 3.54 -1.920291182e-01 -1.920291182e-01 3.56 -1.621354013e-01 -1.621354013e-01 3.58 -1.347816513e-01 -1.347816513e-01 3.60 -1.100577322e-01 -1.100577322e-01 3.62 -8.805321597e-02 -8.805321597e-02 3.64 -6.882202751e-02 -6.882202751e-02 3.66 -5.236366480e-02 -5.236366480e-02 3.68 -3.861635002e-02 -3.861635002e-02 3.70 -2.745504432e-02 -2.745504432e-02 3.72 -1.869250014e-02 -1.869250014e-02 3.74 -1.208399134e-02 -1.208399134e-02 3.76 -7.336624757e-03 -7.336624757e-03 3.78 -4.123897634e-03 -4.123897634e-03 3.80 -2.105529194e-03 -2.105529194e-03 3.82 -9.514255965e-04 -9.514255965e-04 3.84 -3.669305276e-04 -3.669305276e-04 3.86 -1.146235034e-04 -1.146235034e-04 3.88 -2.682135055e-05 -2.682135055e-05 3.90 -4.159570854e-06 -4.159570854e-06 3.92 -3.490153725e-07 -3.490153725e-07 3.94 -1.102375837e-08 -1.102375837e-08 3.96 -6.389815484e-11 -6.389815484e-11 3.98 -1.303169326e-14 -1.303169326e-14 4.00 -7.475579349e-22 -7.475579349e-22 4.02 -1.629049471e-42 -1.629049471e-42 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 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 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0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00