# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1995--Angelo-J-E-Moody-N-R-Baskes-M-I--Ni-Al-H # implementation = 1995--Angelo-J-E--Ni-Al-H--LAMMPS--ipr1 # composition = AlH2Ni # 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 1.336354646e+02 1.336354646e+02 1.02 1.235954708e+02 1.235954708e+02 1.04 1.143455150e+02 1.143455150e+02 1.06 1.058225494e+02 1.058225494e+02 1.08 9.792540388e+01 9.792540388e+01 1.10 9.059506953e+01 9.059506953e+01 1.12 8.378608984e+01 8.378608984e+01 1.14 7.744985296e+01 7.744985296e+01 1.16 7.155449244e+01 7.155449244e+01 1.18 6.606224301e+01 6.606224301e+01 1.20 6.093571276e+01 6.093571276e+01 1.22 5.614634478e+01 5.614634478e+01 1.24 5.166313703e+01 5.166313703e+01 1.26 4.744682294e+01 4.744682294e+01 1.28 4.346299330e+01 4.346299330e+01 1.30 3.969899221e+01 3.969899221e+01 1.32 3.614917787e+01 3.614917787e+01 1.34 3.280347004e+01 3.280347004e+01 1.36 2.964219243e+01 2.964219243e+01 1.38 2.664740106e+01 2.664740106e+01 1.40 2.379912829e+01 2.379912829e+01 1.42 2.108584002e+01 2.108584002e+01 1.44 1.850722203e+01 1.850722203e+01 1.46 1.611762442e+01 1.611762442e+01 1.48 1.397201611e+01 1.397201611e+01 1.50 1.204575826e+01 1.204575826e+01 1.52 1.031771329e+01 1.031771329e+01 1.54 8.769534318e+00 8.769534318e+00 1.56 7.382678994e+00 7.382678994e+00 1.58 6.141608369e+00 6.141608369e+00 1.60 5.034635363e+00 5.034635363e+00 1.62 4.047548782e+00 4.047548782e+00 1.64 3.166713006e+00 3.166713006e+00 1.66 2.380913360e+00 2.380913360e+00 1.68 1.680761163e+00 1.680761163e+00 1.70 1.058422251e+00 1.058422251e+00 1.72 5.071216027e-01 5.071216027e-01 1.74 2.015480219e-02 2.015480219e-02 1.76 -4.088301157e-01 -4.088301157e-01 1.78 -7.855810659e-01 -7.855810659e-01 1.80 -1.115300272e+00 -1.115300272e+00 1.82 -1.402755724e+00 -1.402755724e+00 1.84 -1.652523380e+00 -1.652523380e+00 1.86 -1.869156220e+00 -1.869156220e+00 1.88 -2.057195254e+00 -2.057195254e+00 1.90 -2.220882331e+00 -2.220882331e+00 1.92 -2.363371275e+00 -2.363371275e+00 1.94 -2.486889358e+00 -2.486889358e+00 1.96 -2.593204166e+00 -2.593204166e+00 1.98 -2.684525911e+00 -2.684525911e+00 2.00 -2.763691833e+00 -2.763691833e+00 2.02 -2.832745292e+00 -2.832745292e+00 2.04 -2.893270150e+00 -2.893270150e+00 2.06 -2.946440592e+00 -2.946440592e+00 2.08 -2.992892482e+00 -2.992892482e+00 2.10 -3.032251211e+00 -3.032251211e+00 2.12 -3.062526935e+00 -3.062526935e+00 2.14 -3.081641908e+00 -3.081641908e+00 2.16 -3.090633201e+00 -3.090633201e+00 2.18 -3.092415645e+00 -3.092415645e+00 2.20 -3.088866236e+00 -3.088866236e+00 2.22 -3.080625208e+00 -3.080625208e+00 2.24 -3.068099647e+00 -3.068099647e+00 2.26 -3.051664404e+00 -3.051664404e+00 2.28 -3.031679391e+00 -3.031679391e+00 2.30 -3.008496452e+00 -3.008496452e+00 2.32 -2.982458739e+00 -2.982458739e+00 2.34 -2.953866268e+00 -2.953866268e+00 2.36 -2.922920854e+00 -2.922920854e+00 2.38 -2.889645547e+00 -2.889645547e+00 2.40 -2.853864739e+00 -2.853864739e+00 2.42 -2.815337393e+00 -2.815337393e+00 2.44 -2.774032609e+00 -2.774032609e+00 2.46 -2.730311329e+00 -2.730311329e+00 2.48 -2.685058430e+00 -2.685058430e+00 2.50 -2.639397522e+00 -2.639397522e+00 2.52 -2.593942210e+00 -2.593942210e+00 2.54 -2.548962360e+00 -2.548962360e+00 2.56 -2.504791498e+00 -2.504791498e+00 2.58 -2.461894598e+00 -2.461894598e+00 2.60 -2.420759508e+00 -2.420759508e+00 2.62 -2.381674744e+00 -2.381674744e+00 2.64 -2.344733636e+00 -2.344733636e+00 2.66 -2.309918487e+00 -2.309918487e+00 2.68 -2.277089174e+00 -2.277089174e+00 2.70 -2.245970396e+00 -2.245970396e+00 2.72 -2.216157352e+00 -2.216157352e+00 2.74 -2.187190676e+00 -2.187190676e+00 2.76 -2.158791141e+00 -2.158791141e+00 2.78 -2.131034430e+00 -2.131034430e+00 2.80 -2.104093522e+00 -2.104093522e+00 2.82 -2.078057931e+00 -2.078057931e+00 2.84 -2.052947373e+00 -2.052947373e+00 2.86 -2.028695077e+00 -2.028695077e+00 2.88 -2.005111999e+00 -2.005111999e+00 2.90 -1.981893723e+00 -1.981893723e+00 2.92 -1.958730522e+00 -1.958730522e+00 2.94 -1.935455206e+00 -1.935455206e+00 2.96 -1.912014360e+00 -1.912014360e+00 2.98 -1.888373618e+00 -1.888373618e+00 3.00 -1.864510723e+00 -1.864510723e+00 3.02 -1.840430087e+00 -1.840430087e+00 3.04 -1.816181530e+00 -1.816181530e+00 3.06 -1.791862988e+00 -1.791862988e+00 3.08 -1.767573632e+00 -1.767573632e+00 3.10 -1.743363052e+00 -1.743363052e+00 3.12 -1.719239625e+00 -1.719239625e+00 3.14 -1.695210736e+00 -1.695210736e+00 3.16 -1.671288460e+00 -1.671288460e+00 3.18 -1.647489505e+00 -1.647489505e+00 3.20 -1.623836220e+00 -1.623836220e+00 3.22 -1.600357076e+00 -1.600357076e+00 3.24 -1.577086625e+00 -1.577086625e+00 3.26 -1.554065010e+00 -1.554065010e+00 3.28 -1.531335399e+00 -1.531335399e+00 3.30 -1.508938589e+00 -1.508938589e+00 3.32 -1.486903142e+00 -1.486903142e+00 3.34 -1.465228819e+00 -1.465228819e+00 3.36 -1.443864992e+00 -1.443864992e+00 3.38 -1.422692952e+00 -1.422692952e+00 3.40 -1.401541776e+00 -1.401541776e+00 3.42 -1.380263731e+00 -1.380263731e+00 3.44 -1.358805176e+00 -1.358805176e+00 3.46 -1.337165316e+00 -1.337165316e+00 3.48 -1.315350383e+00 -1.315350383e+00 3.50 -1.293366950e+00 -1.293366950e+00 3.52 -1.271223227e+00 -1.271223227e+00 3.54 -1.248928158e+00 -1.248928158e+00 3.56 -1.226491145e+00 -1.226491145e+00 3.58 -1.203923676e+00 -1.203923676e+00 3.60 -1.181236743e+00 -1.181236743e+00 3.62 -1.158442025e+00 -1.158442025e+00 3.64 -1.135553702e+00 -1.135553702e+00 3.66 -1.112585738e+00 -1.112585738e+00 3.68 -1.089494303e+00 -1.089494303e+00 3.70 -1.066226550e+00 -1.066226550e+00 3.72 -1.043032728e+00 -1.043032728e+00 3.74 -1.020119206e+00 -1.020119206e+00 3.76 -9.976938274e-01 -9.976938274e-01 3.78 -9.754429495e-01 -9.754429495e-01 3.80 -9.527192126e-01 -9.527192126e-01 3.82 -9.291009654e-01 -9.291009654e-01 3.84 -9.043679720e-01 -9.043679720e-01 3.86 -8.785470625e-01 -8.785470625e-01 3.88 -8.521259566e-01 -8.521259566e-01 3.90 -8.255207577e-01 -8.255207577e-01 3.92 -7.990665166e-01 -7.990665166e-01 3.94 -7.730360342e-01 -7.730360342e-01 3.96 -7.475963741e-01 -7.475963741e-01 3.98 -7.228341598e-01 -7.228341598e-01 4.00 -6.987767701e-01 -6.987767701e-01 4.02 -6.754161800e-01 -6.754161800e-01 4.04 -6.527592716e-01 -6.527592716e-01 4.06 -6.306363714e-01 -6.306363714e-01 4.08 -6.088462969e-01 -6.088462969e-01 4.10 -5.872148774e-01 -5.872148774e-01 4.12 -5.656098388e-01 -5.656098388e-01 4.14 -5.439576256e-01 -5.439576256e-01 4.16 -5.222375917e-01 -5.222375917e-01 4.18 -5.004547908e-01 -5.004547908e-01 4.20 -4.786274585e-01 -4.786274585e-01 4.22 -4.567809044e-01 -4.567809044e-01 4.24 -4.349557638e-01 -4.349557638e-01 4.26 -4.132511378e-01 -4.132511378e-01 4.28 -3.917610111e-01 -3.917610111e-01 4.30 -3.705661341e-01 -3.705661341e-01 4.32 -3.497385347e-01 -3.497385347e-01 4.34 -3.293431645e-01 -3.293431645e-01 4.36 -3.094375217e-01 -3.094375217e-01 4.38 -2.900743890e-01 -2.900743890e-01 4.40 -2.713048901e-01 -2.713048901e-01 4.42 -2.531784847e-01 -2.531784847e-01 4.44 -2.357411271e-01 -2.357411271e-01 4.46 -2.190367563e-01 -2.190367563e-01 4.48 -2.031146473e-01 -2.031146473e-01 4.50 -1.880240133e-01 -1.880240133e-01 4.52 -1.738133741e-01 -1.738133741e-01 4.54 -1.605302851e-01 -1.605302851e-01 4.56 -1.482245109e-01 -1.482245109e-01 4.58 -1.369232367e-01 -1.369232367e-01 4.60 -1.266429168e-01 -1.266429168e-01 4.62 -1.173874242e-01 -1.173874242e-01 4.64 -1.091392638e-01 -1.091392638e-01 4.66 -1.018498005e-01 -1.018498005e-01 4.68 -9.543033210e-02 -9.543033210e-02 4.70 -8.974799456e-02 -8.974799456e-02 4.72 -8.463312780e-02 -8.463312780e-02 4.74 -7.990493498e-02 -7.990493498e-02 4.76 -7.540288547e-02 -7.540288547e-02 4.78 -7.104748056e-02 -7.104748056e-02 4.80 -6.682516071e-02 -6.682516071e-02 4.82 -6.274081302e-02 -6.274081302e-02 4.84 -5.879856029e-02 -5.879856029e-02 4.86 -5.500001859e-02 -5.500001859e-02 4.88 -5.134542861e-02 -5.134542861e-02 4.90 -4.783433275e-02 -4.783433275e-02 4.92 -4.446574723e-02 -4.446574723e-02 4.94 -4.123826155e-02 -4.123826155e-02 4.96 -3.815012627e-02 -3.815012627e-02 4.98 -3.519933147e-02 -3.519933147e-02 5.00 -3.238367668e-02 -3.238367668e-02 5.02 -2.970083340e-02 -2.970083340e-02 5.04 -2.714840112e-02 -2.714840112e-02 5.06 -2.472395746e-02 -2.472395746e-02 5.08 -2.242510318e-02 -2.242510318e-02 5.10 -2.024950259e-02 -2.024950259e-02 5.12 -1.819491950e-02 -1.819491950e-02 5.14 -1.625924918e-02 -1.625924918e-02 5.16 -1.444054582e-02 -1.444054582e-02 5.18 -1.273704551e-02 -1.273704551e-02 5.20 -1.114718357e-02 -1.114718357e-02 5.22 -9.669604926e-03 -9.669604926e-03 5.24 -8.303165443e-03 -8.303165443e-03 5.26 -7.046920937e-03 -7.046920937e-03 5.28 -5.900099413e-03 -5.900099413e-03 5.30 -4.862050307e-03 -4.862050307e-03 5.32 -3.932162309e-03 -3.932162309e-03 5.34 -3.109738965e-03 -3.109738965e-03 5.36 -2.393818332e-03 -2.393818332e-03 5.38 -1.782921472e-03 -1.782921472e-03 5.40 -1.274713936e-03 -1.274713936e-03 5.42 -8.655716772e-04 -8.655716772e-04 5.44 -5.500582726e-04 -5.500582726e-04 5.46 -3.203630290e-04 -3.203630290e-04 5.48 -1.658209961e-04 -1.658209961e-04 5.50 -7.276267262e-05 -7.276267262e-05 5.52 -2.508117291e-05 -2.508117291e-05 5.54 -5.953623882e-06 -5.953623882e-06 5.56 -7.589706846e-07 -7.589706846e-07 5.58 -3.044052727e-08 -3.044052727e-08 5.60 -1.036402348e-10 -1.036402348e-10 5.62 -3.618590185e-14 -3.618590185e-14 5.64 -1.932649125e-24 -1.932649125e-24 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 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