# 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 = S2SeZn # 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 2.421451713e+04 2.421451711e+04 0.90 2.110847028e+04 2.110847027e+04 0.92 1.844713956e+04 1.844713955e+04 0.94 1.616360796e+04 1.616360795e+04 0.96 1.420735751e+04 1.420735750e+04 0.98 1.253205148e+04 1.253205148e+04 1.00 1.109233740e+04 1.109233739e+04 1.02 9.846985183e+03 9.846985177e+03 1.04 8.762954178e+03 8.762954172e+03 1.06 7.814209610e+03 7.814209605e+03 1.08 6.978522021e+03 6.978522016e+03 1.10 6.238419040e+03 6.238419036e+03 1.12 5.580382727e+03 5.580382725e+03 1.14 4.993349126e+03 4.993349123e+03 1.16 4.468686234e+03 4.468686231e+03 1.18 3.999534441e+03 3.999534438e+03 1.20 3.580137027e+03 3.580137025e+03 1.22 3.205839003e+03 3.205839001e+03 1.24 2.873158015e+03 2.873158013e+03 1.26 2.579303401e+03 2.579303399e+03 1.28 2.321359532e+03 2.321359531e+03 1.30 2.095815485e+03 2.095815484e+03 1.32 1.898577046e+03 1.898577045e+03 1.34 1.725235367e+03 1.725235366e+03 1.36 1.571547019e+03 1.571547018e+03 1.38 1.433983447e+03 1.433983449e+03 1.40 1.309972793e+03 1.309972794e+03 1.42 1.197616224e+03 1.197616226e+03 1.44 1.095301793e+03 1.095301794e+03 1.46 1.001628326e+03 1.001628327e+03 1.48 9.154781735e+02 9.154781761e+02 1.50 8.360386590e+02 8.360386591e+02 1.52 7.627669887e+02 7.627669886e+02 1.54 6.953379964e+02 6.953379964e+02 1.56 6.335427230e+02 6.335427230e+02 1.58 5.771760694e+02 5.771760695e+02 1.60 5.259930757e+02 5.259930758e+02 1.62 4.797058885e+02 4.797058886e+02 1.64 4.379887132e+02 4.379887134e+02 1.66 4.004872019e+02 4.004872021e+02 1.68 3.668315179e+02 3.668315181e+02 1.70 3.366499991e+02 3.366499994e+02 1.72 3.095789504e+02 3.095789507e+02 1.74 2.852678557e+02 2.852678560e+02 1.76 2.633863423e+02 2.633863426e+02 1.78 2.436348294e+02 2.436348297e+02 1.80 2.257493697e+02 2.257493700e+02 1.82 2.094966004e+02 2.094966007e+02 1.84 1.946647121e+02 1.946647124e+02 1.86 1.810547484e+02 1.810547486e+02 1.88 1.684781638e+02 1.684781641e+02 1.90 1.567661832e+02 1.567661834e+02 1.92 1.457842067e+02 1.457842068e+02 1.94 1.354400400e+02 1.354400401e+02 1.96 1.256795681e+02 1.256795681e+02 1.98 1.164726501e+02 1.164726502e+02 2.00 1.077995611e+02 1.077995612e+02 2.02 9.964375141e+01 9.964375145e+01 2.04 9.198954400e+01 9.198954403e+01 2.06 8.482205781e+01 8.482205783e+01 2.08 7.812723536e+01 7.812723537e+01 2.10 7.189135271e+01 7.189135272e+01 2.12 6.610009237e+01 6.610009238e+01 2.14 6.073760316e+01 6.073760314e+01 2.16 5.578593841e+01 5.578593841e+01 2.18 5.122485834e+01 5.122485833e+01 2.20 4.703179436e+01 4.703179435e+01 2.22 4.318189913e+01 4.318189913e+01 2.24 3.964823308e+01 3.964823304e+01 2.26 3.640211934e+01 3.640211933e+01 2.28 3.341373867e+01 3.341373863e+01 2.30 3.065299412e+01 3.065299409e+01 2.32 2.809065990e+01 2.809065988e+01 2.34 2.569975369e+01 2.569975368e+01 2.36 2.345694920e+01 2.345694919e+01 2.38 2.134370954e+01 2.134370953e+01 2.40 1.934673617e+01 1.934673615e+01 2.42 1.745745435e+01 1.745745434e+01 2.44 1.567068654e+01 1.567068653e+01 2.46 1.398319520e+01 1.398319521e+01 2.48 1.239277319e+01 1.239277319e+01 2.50 1.089784099e+01 1.089784100e+01 2.52 9.497125933e+00 9.497125938e+00 2.54 8.189360501e+00 8.189360505e+00 2.56 6.973118704e+00 6.973118708e+00 2.58 5.846782894e+00 5.846782898e+00 2.60 4.808547538e+00 4.808547534e+00 2.62 3.856413120e+00 3.856413116e+00 2.64 2.988175374e+00 2.988175370e+00 2.66 2.201416180e+00 2.201416176e+00 2.68 1.493496882e+00 1.493496879e+00 2.70 8.615546850e-01 8.615546818e-01 2.72 3.025026769e-01 3.025026740e-01 2.74 -1.869657803e-01 -1.869657807e-01 2.76 -6.103681210e-01 -6.103681156e-01 2.78 -9.714172069e-01 -9.714172022e-01 2.80 -1.274000475e+00 -1.274000471e+00 2.82 -1.522151786e+00 -1.522151784e+00 2.84 -1.720016021e+00 -1.720016016e+00 2.86 -1.871806467e+00 -1.871806465e+00 2.88 -1.981754894e+00 -1.981754893e+00 2.90 -2.054055706e+00 -2.054055705e+00 2.92 -2.092806379e+00 -2.092806378e+00 2.94 -2.101947224e+00 -2.101947224e+00 2.96 -2.085206038e+00 -2.085206038e+00 2.98 -2.046054484e+00 -2.046054484e+00 3.00 -1.987684597e+00 -1.987684597e+00 3.02 -1.913013621e+00 -1.913013621e+00 3.04 -1.824721959e+00 -1.824721959e+00 3.06 -1.725320665e+00 -1.725320665e+00 3.08 -1.617231416e+00 -1.617231416e+00 3.10 -1.502848189e+00 -1.502848189e+00 3.12 -1.384548191e+00 -1.384548191e+00 3.14 -1.264642940e+00 -1.264642940e+00 3.16 -1.145299727e+00 -1.145299727e+00 3.18 -1.028476256e+00 -1.028476256e+00 3.20 -9.158800443e-01 -9.158800443e-01 3.22 -8.089405239e-01 -8.089405239e-01 3.24 -7.087879203e-01 -7.087879203e-01 3.26 -6.162399538e-01 -6.162399538e-01 3.28 -5.317986033e-01 -5.317986033e-01 3.30 -4.556592648e-01 -4.556592648e-01 3.32 -3.877343903e-01 -3.877343903e-01 3.34 -3.276929036e-01 -3.276929036e-01 3.36 -2.750150310e-01 -2.750150310e-01 3.38 -2.290594143e-01 -2.290594143e-01 3.40 -1.891355705e-01 -1.891355705e-01 3.42 -1.545708997e-01 -1.545708997e-01 3.44 -1.247597651e-01 -1.247597651e-01 3.46 -9.918577413e-02 -9.918577413e-02 3.48 -7.741838015e-02 -7.741838015e-02 3.50 -5.909586249e-02 -5.909586249e-02 3.52 -4.390745561e-02 -4.390745561e-02 3.54 -3.157588113e-02 -3.157588113e-02 3.56 -2.183503898e-02 -2.183503898e-02 3.58 -1.440590005e-02 -1.440590005e-02 3.60 -8.981348302e-03 -8.981348302e-03 3.62 -5.226778903e-03 -5.226778903e-03 3.64 -2.794106624e-03 -2.794106624e-03 3.66 -1.342854810e-03 -1.342854810e-03 3.68 -5.633750633e-04 -5.633750633e-04 3.70 -1.979433256e-04 -1.979433256e-04 3.72 -5.483851749e-05 -5.483851749e-05 3.74 -1.093647312e-05 -1.093647312e-05 3.76 -1.358863182e-06 -1.358863182e-06 3.78 -8.244300741e-08 -8.244300741e-08 3.80 -1.564023026e-09 -1.564023026e-09 3.82 -3.727576298e-12 -3.727576298e-12 3.84 -1.232724937e-16 -1.232724937e-16 3.86 -4.989285676e-26 -4.989285676e-26 3.88 -3.316719755e-58 -3.316719755e-58 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 5.22 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