# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Gao-H-Otero-de-la-Roza-A-Aouadi-S-M-et-al--AgTaO3 # implementation = 2013--Gao-H--AgTaO3--LAMMPS--ipr2 # composition = AgOTa2 # 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 nan nan 0.96 nan nan 0.98 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 nan nan 1.14 nan nan 1.16 4.862547867e+02 4.862547867e+02 1.18 4.392702014e+02 4.392702014e+02 1.20 3.960640592e+02 3.960640592e+02 1.22 3.565715871e+02 3.565715871e+02 1.24 3.206497751e+02 3.206497751e+02 1.26 2.881053000e+02 2.881053000e+02 1.28 2.587152201e+02 2.587152201e+02 1.30 2.322421004e+02 2.322421004e+02 1.32 2.084448737e+02 2.084448737e+02 1.34 1.870864522e+02 1.870864522e+02 1.36 1.679388858e+02 1.679388858e+02 1.38 1.507866812e+02 1.507866812e+02 1.40 1.354287589e+02 1.354287589e+02 1.42 1.216794161e+02 1.216794161e+02 1.44 1.093685748e+02 1.093685748e+02 1.46 9.834153049e+01 9.834153049e+01 1.48 8.845836259e+01 8.845836259e+01 1.50 7.959312696e+01 7.959312696e+01 1.52 7.163292084e+01 7.163292084e+01 1.54 6.447688495e+01 6.447688495e+01 1.56 5.803518979e+01 5.803518979e+01 1.58 5.222803863e+01 5.222803863e+01 1.60 4.698470952e+01 4.698470952e+01 1.62 4.224265016e+01 4.224265016e+01 1.64 3.794663414e+01 3.794663414e+01 1.66 3.404798227e+01 3.404798227e+01 1.68 3.050385010e+01 3.050385010e+01 1.70 2.727658032e+01 2.727658032e+01 1.72 2.433311732e+01 2.433311732e+01 1.74 2.164448041e+01 2.164448041e+01 1.76 1.918529146e+01 1.918529146e+01 1.78 1.693335116e+01 1.693335116e+01 1.80 1.486918048e+01 1.486918048e+01 1.82 1.297548368e+01 1.297548368e+01 1.84 1.123683218e+01 1.123683218e+01 1.86 9.639447140e+00 9.639447140e+00 1.88 8.171008329e+00 8.171008329e+00 1.90 6.820485751e+00 6.820485751e+00 1.92 5.577991518e+00 5.577991518e+00 1.94 4.434649574e+00 4.434649574e+00 1.96 3.382481151e+00 3.382481151e+00 1.98 2.414304075e+00 2.414304075e+00 2.00 1.523644212e+00 1.523644212e+00 2.02 7.046575538e-01 7.046575538e-01 2.04 -4.793837047e-02 -4.793837047e-02 2.06 -7.389249567e-01 -7.389249567e-01 2.08 -1.372635869e+00 -1.372635869e+00 2.10 -1.953004180e+00 -1.953004180e+00 2.12 -2.483604102e+00 -2.483604102e+00 2.14 -2.967688023e+00 -2.967688023e+00 2.16 -3.408230152e+00 -3.408230152e+00 2.18 -3.808006390e+00 -3.808006390e+00 2.20 -4.169636110e+00 -4.169636110e+00 2.22 -4.495591399e+00 -4.495591399e+00 2.24 -4.788204779e+00 -4.788204779e+00 2.26 -5.049676539e+00 -5.049676539e+00 2.28 -5.282081699e+00 -5.282081699e+00 2.30 -5.487376620e+00 -5.487376620e+00 2.32 -5.667405295e+00 -5.667405295e+00 2.34 -5.823905305e+00 -5.823905305e+00 2.36 -5.958513489e+00 -5.958513489e+00 2.38 -6.072771320e+00 -6.072771320e+00 2.40 -6.168130009e+00 -6.168130009e+00 2.42 -6.245955351e+00 -6.245955351e+00 2.44 -6.307532321e+00 -6.307532321e+00 2.46 -6.354069442e+00 -6.354069442e+00 2.48 -6.386702924e+00 -6.386702924e+00 2.50 -6.406500588e+00 -6.406500588e+00 2.52 -6.414465599e+00 -6.414465599e+00 2.54 -6.411539997e+00 -6.411539997e+00 2.56 -6.398608050e+00 -6.398608050e+00 2.58 -6.376499431e+00 -6.376499431e+00 2.60 -6.345992234e+00 -6.345992234e+00 2.62 -6.307815833e+00 -6.307815833e+00 2.64 -6.262653586e+00 -6.262653586e+00 2.66 -6.211145406e+00 -6.211145406e+00 2.68 -6.153890194e+00 -6.153890194e+00 2.70 -6.091448141e+00 -6.091448141e+00 2.72 -6.024342917e+00 -6.024342917e+00 2.74 -5.953063736e+00 -5.953063736e+00 2.76 -5.878067319e+00 -5.878067319e+00 2.78 -5.799779750e+00 -5.799779750e+00 2.80 -5.718598231e+00 -5.718598231e+00 2.82 -5.634892749e+00 -5.634892749e+00 2.84 -5.549007649e+00 -5.549007649e+00 2.86 -5.461263128e+00 -5.461263128e+00 2.88 -5.371956645e+00 -5.371956645e+00 2.90 -5.281364253e+00 -5.281364253e+00 2.92 -5.189741870e+00 -5.189741870e+00 2.94 -5.097326465e+00 -5.097326465e+00 2.96 -5.004337198e+00 -5.004337198e+00 2.98 -4.910976478e+00 -4.910976478e+00 3.00 -4.817430984e+00 -4.817430984e+00 3.02 -4.723872615e+00 -4.723872615e+00 3.04 -4.630459390e+00 -4.630459390e+00 3.06 -4.537336311e+00 -4.537336311e+00 3.08 -4.444636159e+00 -4.444636159e+00 3.10 -4.352480261e+00 -4.352480261e+00 3.12 -4.260979210e+00 -4.260979210e+00 3.14 -4.170233541e+00 -4.170233541e+00 3.16 -4.080334375e+00 -4.080334375e+00 3.18 -3.991364021e+00 -3.991364021e+00 3.20 -3.903396552e+00 -3.903396552e+00 3.22 -3.816498341e+00 -3.816498341e+00 3.24 -3.730728569e+00 -3.730728569e+00 3.26 -3.646139706e+00 -3.646139706e+00 3.28 -3.562777961e+00 -3.562777961e+00 3.30 -3.480683712e+00 -3.480683712e+00 3.32 -3.399891903e+00 -3.399891903e+00 3.34 -3.320432426e+00 -3.320432426e+00 3.36 -3.242330473e+00 -3.242330473e+00 3.38 -3.165606877e+00 -3.165606877e+00 3.40 -3.090278424e+00 -3.090278424e+00 3.42 -3.016358152e+00 -3.016358152e+00 3.44 -2.943855627e+00 -2.943855627e+00 3.46 -2.872777213e+00 -2.872777213e+00 3.48 -2.803126311e+00 -2.803126311e+00 3.50 -2.734903598e+00 -2.734903598e+00 3.52 -2.668107240e+00 -2.668107240e+00 3.54 -2.602733102e+00 -2.602733102e+00 3.56 -2.538774936e+00 -2.538774936e+00 3.58 -2.476224562e+00 -2.476224562e+00 3.60 -2.415072041e+00 -2.415072041e+00 3.62 -2.355305829e+00 -2.355305829e+00 3.64 -2.296912927e+00 -2.296912927e+00 3.66 -2.239879023e+00 -2.239879023e+00 3.68 -2.184188617e+00 -2.184188617e+00 3.70 -2.129825149e+00 -2.129825149e+00 3.72 -2.076771107e+00 -2.076771107e+00 3.74 -2.025008137e+00 -2.025008137e+00 3.76 -1.974517141e+00 -1.974517141e+00 3.78 -1.925278369e+00 -1.925278369e+00 3.80 -1.877271508e+00 -1.877271508e+00 3.82 -1.830475758e+00 -1.830475758e+00 3.84 -1.784869912e+00 -1.784869912e+00 3.86 -1.740432421e+00 -1.740432421e+00 3.88 -1.697141461e+00 -1.697141461e+00 3.90 -1.654974991e+00 -1.654974991e+00 3.92 -1.613910811e+00 -1.613910811e+00 3.94 -1.573926611e+00 -1.573926611e+00 3.96 -1.535000021e+00 -1.535000021e+00 3.98 -1.497108651e+00 -1.497108651e+00 4.00 -1.460230134e+00 -1.460230134e+00 4.02 -1.424342163e+00 -1.424342163e+00 4.04 -1.389422524e+00 -1.389422524e+00 4.06 -1.355449127e+00 -1.355449127e+00 4.08 -1.322400036e+00 -1.322400036e+00 4.10 -1.290253493e+00 -1.290253493e+00 4.12 -1.258987943e+00 -1.258987943e+00 4.14 -1.228582054e+00 -1.228582054e+00 4.16 -1.199014738e+00 -1.199014738e+00 4.18 -1.170265166e+00 -1.170265166e+00 4.20 -1.142312786e+00 -1.142312786e+00 4.22 -1.115137333e+00 -1.115137333e+00 4.24 -1.088718848e+00 -1.088718848e+00 4.26 -1.063037679e+00 -1.063037679e+00 4.28 -1.038074500e+00 -1.038074500e+00 4.30 -1.013810313e+00 -1.013810313e+00 4.32 -9.902264543e-01 -9.902264543e-01 4.34 -9.673046057e-01 -9.673046057e-01 4.36 -9.450267933e-01 -9.450267933e-01 4.38 -9.233753943e-01 -9.233753943e-01 4.40 -9.023331385e-01 -9.023331385e-01 4.42 -8.818831109e-01 -8.818831109e-01 4.44 -8.620087522e-01 -8.620087522e-01 4.46 -8.426938598e-01 -8.426938598e-01 4.48 -8.239225872e-01 -8.239225872e-01 4.50 -8.056794432e-01 -8.056794432e-01 4.52 -7.879492906e-01 -7.879492906e-01 4.54 -7.707173444e-01 -7.707173444e-01 4.56 -7.539691689e-01 -7.539691689e-01 4.58 -7.376906757e-01 -7.376906757e-01 4.60 -7.218681199e-01 -7.218681199e-01 4.62 -7.064880966e-01 -7.064880966e-01 4.64 -6.915375374e-01 -6.915375374e-01 4.66 -6.770037061e-01 -6.770037061e-01 4.68 -6.628741941e-01 -6.628741941e-01 4.70 -6.491369161e-01 -6.491369161e-01 4.72 -6.357801051e-01 -6.357801051e-01 4.74 -6.227923073e-01 -6.227923073e-01 4.76 -6.101623774e-01 -6.101623774e-01 4.78 -5.978794726e-01 -5.978794726e-01 4.80 -5.859330480e-01 -5.859330480e-01 4.82 -5.743128505e-01 -5.743128505e-01 4.84 -5.630089135e-01 -5.630089135e-01 4.86 -5.520115512e-01 -5.520115512e-01 4.88 -5.413113530e-01 -5.413113530e-01 4.90 -5.308991778e-01 -5.308991778e-01 4.92 -5.207661481e-01 -5.207661481e-01 4.94 -5.109036445e-01 -5.109036445e-01 4.96 -5.013032998e-01 -5.013032998e-01 4.98 -4.919569934e-01 -4.919569934e-01 5.00 -4.828568455e-01 -4.828568455e-01 5.02 -4.739952116e-01 -4.739952116e-01 5.04 -4.653646765e-01 -4.653646765e-01 5.06 -4.569580492e-01 -4.569580492e-01 5.08 -4.487683572e-01 -4.487683572e-01 5.10 -4.407888407e-01 -4.407888407e-01 5.12 -4.330129478e-01 -4.330129478e-01 5.14 -4.254343285e-01 -4.254343285e-01 5.16 -4.180468300e-01 -4.180468300e-01 5.18 -4.108444910e-01 -4.108444910e-01 5.20 -4.038215371e-01 -4.038215371e-01 5.22 -3.969723753e-01 -3.969723753e-01 5.24 -3.902915894e-01 -3.902915894e-01 5.26 -3.837739347e-01 -3.837739347e-01 5.28 -3.774143338e-01 -3.774143338e-01 5.30 -3.712078713e-01 -3.712078713e-01 5.32 -3.651497897e-01 -3.651497897e-01 5.34 -3.592354846e-01 -3.592354846e-01 5.36 -3.534605004e-01 -3.534605004e-01 5.38 -3.478205259e-01 -3.478205259e-01 5.40 -3.423113901e-01 -3.423113901e-01 5.42 -3.369290580e-01 -3.369290580e-01 5.44 -3.316696268e-01 -3.316696268e-01 5.46 -3.265293215e-01 -3.265293215e-01 5.48 -3.215044915e-01 -3.215044915e-01 5.50 -3.165916065e-01 -3.165916065e-01 5.52 -3.117872530e-01 -3.117872530e-01 5.54 -3.070881306e-01 -3.070881306e-01 5.56 -3.024910487e-01 -3.024910487e-01 5.58 -2.979929226e-01 -2.979929226e-01 5.60 -2.935907710e-01 -2.935907710e-01 5.62 -2.892817117e-01 -2.892817117e-01 5.64 -2.850629596e-01 -2.850629596e-01 5.66 -2.809318225e-01 -2.809318225e-01 5.68 -2.768856992e-01 -2.768856992e-01 5.70 -2.729220755e-01 -2.729220755e-01 5.72 -2.690385224e-01 -2.690385224e-01 5.74 -2.652326927e-01 -2.652326927e-01 5.76 -2.615023185e-01 -2.615023185e-01 5.78 -2.578452085e-01 -2.578452085e-01 5.80 -2.542592458e-01 -2.542592458e-01 5.82 -2.507423852e-01 -2.507423852e-01 5.84 -2.472926509e-01 -2.472926509e-01 5.86 -2.439081339e-01 -2.439081339e-01 5.88 -2.405869904e-01 -2.405869904e-01 5.90 -2.373274390e-01 -2.373274390e-01 5.92 -2.341277590e-01 -2.341277590e-01 5.94 -2.309862881e-01 -2.309862881e-01 5.96 -2.279014205e-01 -2.279014205e-01 5.98 -2.248716051e-01 -2.248716051e-01 6.00 -2.218953435e-01 -2.218953435e-01