# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Starikov-S-Smirnova-D-Pradhan-T-et-al--Fe-Cr-H # implementation = 2022--Starikov-S--Fe-Cr-H--LAMMPS--ipr1 # composition = CrFe2H # 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 5.808815175e+02 5.808815175e+02 1.08 5.569679085e+02 5.569679085e+02 1.10 5.344682328e+02 5.344682328e+02 1.12 5.134385338e+02 5.134385338e+02 1.14 4.939977067e+02 4.939977067e+02 1.16 4.762835693e+02 4.762835693e+02 1.18 4.604475141e+02 4.604475141e+02 1.20 4.464610864e+02 4.464610864e+02 1.22 4.341549682e+02 4.341549682e+02 1.24 4.234381631e+02 4.234381631e+02 1.26 4.142027412e+02 4.142027412e+02 1.28 4.063388666e+02 4.063388666e+02 1.30 3.997502713e+02 3.997502713e+02 1.32 3.942783221e+02 3.942783221e+02 1.34 3.897588177e+02 3.897588177e+02 1.36 3.860641985e+02 3.860641985e+02 1.38 3.831336907e+02 3.831336907e+02 1.40 3.808681128e+02 3.808681128e+02 1.42 3.790753486e+02 3.790753486e+02 1.44 3.775662727e+02 3.775662727e+02 1.46 3.762322461e+02 3.762322461e+02 1.48 3.648148105e+02 3.648148105e+02 1.50 3.403063022e+02 3.403063022e+02 1.52 2.892758185e+02 2.892758185e+02 1.54 2.462145347e+02 2.462145347e+02 1.56 2.112447641e+02 2.112447641e+02 1.58 1.824352181e+02 1.824352181e+02 1.60 1.584908579e+02 1.584908579e+02 1.62 1.385310340e+02 1.385310340e+02 1.64 1.209812660e+02 1.209812660e+02 1.66 1.044580841e+02 1.044580841e+02 1.68 8.880520100e+01 8.880520100e+01 1.70 7.335329510e+01 7.335329510e+01 1.72 5.855603389e+01 5.855603389e+01 1.74 4.494463759e+01 4.494463759e+01 1.76 3.326647785e+01 3.326647785e+01 1.78 2.405859451e+01 2.405859451e+01 1.80 1.731104003e+01 1.731104003e+01 1.82 1.239326934e+01 1.239326934e+01 1.84 8.670647634e+00 8.670647634e+00 1.86 5.845531731e+00 5.845531731e+00 1.88 3.736195947e+00 3.736195947e+00 1.90 2.123422290e+00 2.123422290e+00 1.92 8.346188941e-01 8.346188941e-01 1.94 -2.190184886e-01 -2.190184886e-01 1.96 -1.077477191e+00 -1.077477191e+00 1.98 -1.761849155e+00 -1.761849155e+00 2.00 -2.255749715e+00 -2.255749715e+00 2.02 -2.546848982e+00 -2.546848982e+00 2.04 -2.672596542e+00 -2.672596542e+00 2.06 -2.717085066e+00 -2.717085066e+00 2.08 -2.761320786e+00 -2.761320786e+00 2.10 -2.841631652e+00 -2.841631652e+00 2.12 -2.954542753e+00 -2.954542753e+00 2.14 -3.038399666e+00 -3.038399666e+00 2.16 -3.110189697e+00 -3.110189697e+00 2.18 -3.179394187e+00 -3.179394187e+00 2.20 -3.232264243e+00 -3.232264243e+00 2.22 -3.262257031e+00 -3.262257031e+00 2.24 -3.271153662e+00 -3.271153662e+00 2.26 -3.265420528e+00 -3.265420528e+00 2.28 -3.255738339e+00 -3.255738339e+00 2.30 -3.247906261e+00 -3.247906261e+00 2.32 -3.241308673e+00 -3.241308673e+00 2.34 -3.234803071e+00 -3.234803071e+00 2.36 -3.231289149e+00 -3.231289149e+00 2.38 -3.232679988e+00 -3.232679988e+00 2.40 -3.237914851e+00 -3.237914851e+00 2.42 -3.245379992e+00 -3.245379992e+00 2.44 -3.252963020e+00 -3.252963020e+00 2.46 -3.258232756e+00 -3.258232756e+00 2.48 -3.260562141e+00 -3.260562141e+00 2.50 -3.262150028e+00 -3.262150028e+00 2.52 -3.263715448e+00 -3.263715448e+00 2.54 -3.264847207e+00 -3.264847207e+00 2.56 -3.264143773e+00 -3.264143773e+00 2.58 -3.260074024e+00 -3.260074024e+00 2.60 -3.250391559e+00 -3.250391559e+00 2.62 -3.232883401e+00 -3.232883401e+00 2.64 -3.205328002e+00 -3.205328002e+00 2.66 -3.165342558e+00 -3.165342558e+00 2.68 -3.111786325e+00 -3.111786325e+00 2.70 -3.046446952e+00 -3.046446952e+00 2.72 -2.971688857e+00 -2.971688857e+00 2.74 -2.893910272e+00 -2.893910272e+00 2.76 -2.821893671e+00 -2.821893671e+00 2.78 -2.762789040e+00 -2.762789040e+00 2.80 -2.720571334e+00 -2.720571334e+00 2.82 -2.696134705e+00 -2.696134705e+00 2.84 -2.686191479e+00 -2.686191479e+00 2.86 -2.685979723e+00 -2.685979723e+00 2.88 -2.689921213e+00 -2.689921213e+00 2.90 -2.692869342e+00 -2.692869342e+00 2.92 -2.690312879e+00 -2.690312879e+00 2.94 -2.678991138e+00 -2.678991138e+00 2.96 -2.655964288e+00 -2.655964288e+00 2.98 -2.621506497e+00 -2.621506497e+00 3.00 -2.577074514e+00 -2.577074514e+00 3.02 -2.523598879e+00 -2.523598879e+00 3.04 -2.461548997e+00 -2.461548997e+00 3.06 -2.391516712e+00 -2.391516712e+00 3.08 -2.313231545e+00 -2.313231545e+00 3.10 -2.228727284e+00 -2.228727284e+00 3.12 -2.136738520e+00 -2.136738520e+00 3.14 -2.017589344e+00 -2.017589344e+00 3.16 -1.888769092e+00 -1.888769092e+00 3.18 -1.757703576e+00 -1.757703576e+00 3.20 -1.630548689e+00 -1.630548689e+00 3.22 -1.519433183e+00 -1.519433183e+00 3.24 -1.419378057e+00 -1.419378057e+00 3.26 -1.327179598e+00 -1.327179598e+00 3.28 -1.240342387e+00 -1.240342387e+00 3.30 -1.159350145e+00 -1.159350145e+00 3.32 -1.084567795e+00 -1.084567795e+00 3.34 -1.016315772e+00 -1.016315772e+00 3.36 -9.549005612e-01 -9.549005612e-01 3.38 -9.006175254e-01 -9.006175254e-01 3.40 -8.537319068e-01 -8.537319068e-01 3.42 -8.140470041e-01 -8.140470041e-01 3.44 -7.805827038e-01 -7.805827038e-01 3.46 -7.518658790e-01 -7.518658790e-01 3.48 -7.265124198e-01 -7.265124198e-01 3.50 -7.033396177e-01 -7.033396177e-01 3.52 -6.813868593e-01 -6.813868593e-01 3.54 -6.597510862e-01 -6.597510862e-01 3.56 -6.375558616e-01 -6.375558616e-01 3.58 -6.139494244e-01 -6.139494244e-01 3.60 -5.881000791e-01 -5.881000791e-01 3.62 -5.594219281e-01 -5.594219281e-01 3.64 -5.290081068e-01 -5.290081068e-01 3.66 -4.985870547e-01 -4.985870547e-01 3.68 -4.698327265e-01 -4.698327265e-01 3.70 -4.443841868e-01 -4.443841868e-01 3.72 -4.237979084e-01 -4.237979084e-01 3.74 -4.094085994e-01 -4.094085994e-01 3.76 -4.024574626e-01 -4.024574626e-01 3.78 -4.042863057e-01 -4.042863057e-01 3.80 -4.159732550e-01 -4.159732550e-01 3.82 -4.317303450e-01 -4.317303450e-01 3.84 -4.487522918e-01 -4.487522918e-01 3.86 -4.668125865e-01 -4.668125865e-01 3.88 -4.856842863e-01 -4.856842863e-01 3.90 -5.051402608e-01 -5.051402608e-01 3.92 -5.249529854e-01 -5.249529854e-01 3.94 -5.448997300e-01 -5.448997300e-01 3.96 -5.647708307e-01 -5.647708307e-01 3.98 -5.843663287e-01 -5.843663287e-01 4.00 -6.035551620e-01 -6.035551620e-01 4.02 -6.222430520e-01 -6.222430520e-01 4.04 -6.403545094e-01 -6.403545094e-01 4.06 -6.577760643e-01 -6.577760643e-01 4.08 -6.743788915e-01 -6.743788915e-01 4.10 -6.900346745e-01 -6.900346745e-01 4.12 -7.046148717e-01 -7.046148717e-01 4.14 -7.179911690e-01 -7.179911690e-01 4.16 -7.300354373e-01 -7.300354373e-01 4.18 -7.406177401e-01 -7.406177401e-01 4.20 -7.496010545e-01 -7.496010545e-01 4.22 -7.568470466e-01 -7.568470466e-01 4.24 -7.622174994e-01 -7.622174994e-01 4.26 -7.655607265e-01 -7.655607265e-01 4.28 -7.666220353e-01 -7.666220353e-01 4.30 -7.651343778e-01 -7.651343778e-01 4.32 -7.611959914e-01 -7.611959914e-01 4.34 -7.551284986e-01 -7.551284986e-01 4.36 -7.472395045e-01 -7.472395045e-01 4.38 -7.378314135e-01 -7.378314135e-01 4.40 -7.272069551e-01 -7.272069551e-01 4.42 -7.156740549e-01 -7.156740549e-01 4.44 -7.035619089e-01 -7.035619089e-01 4.46 -6.912049311e-01 -6.912049311e-01 4.48 -6.789377515e-01 -6.789377515e-01 4.50 -6.670949534e-01 -6.670949534e-01 4.52 -6.560109477e-01 -6.560109477e-01 4.54 -6.460311031e-01 -6.460311031e-01 4.56 -6.375671697e-01 -6.375671697e-01 4.58 -6.309730437e-01 -6.309730437e-01 4.60 -6.264163004e-01 -6.264163004e-01 4.62 -6.240412583e-01 -6.240412583e-01 4.64 -6.239918094e-01 -6.239918094e-01 4.66 -6.263231733e-01 -6.263231733e-01 4.68 -6.308177337e-01 -6.308177337e-01 4.70 -6.372023595e-01 -6.372023595e-01 4.72 -6.452038530e-01 -6.452038530e-01 4.74 -6.545492982e-01 -6.545492982e-01 4.76 -6.649661008e-01 -6.649661008e-01 4.78 -6.761819604e-01 -6.761819604e-01 4.80 -6.879249814e-01 -6.879249814e-01 4.82 -6.999132311e-01 -6.999132311e-01 4.84 -7.117992778e-01 -7.117992778e-01 4.86 -7.231096582e-01 -7.231096582e-01 4.88 -7.332904737e-01 -7.332904737e-01 4.90 -7.417912516e-01 -7.417912516e-01 4.92 -7.480921582e-01 -7.480921582e-01 4.94 -7.516861625e-01 -7.516861625e-01 4.96 -7.520806341e-01 -7.520806341e-01 4.98 -7.490692350e-01 -7.490692350e-01 5.00 -7.427090846e-01 -7.427090846e-01 5.02 -7.330659315e-01 -7.330659315e-01 5.04 -7.202046862e-01 -7.202046862e-01 5.06 -7.041892247e-01 -7.041892247e-01 5.08 -6.850827822e-01 -6.850827822e-01 5.10 -6.629667133e-01 -6.629667133e-01 5.12 -6.381389952e-01 -6.381389952e-01 5.14 -6.112601869e-01 -6.112601869e-01 5.16 -5.830183200e-01 -5.830183200e-01 5.18 -5.540869553e-01 -5.540869553e-01 5.20 -5.251407489e-01 -5.251407489e-01 5.22 -4.968553930e-01 -4.968553930e-01 5.24 -4.699078635e-01 -4.699078635e-01 5.26 -4.449762713e-01 -4.449762713e-01 5.28 -4.226821379e-01 -4.226821379e-01 5.30 -4.033844073e-01 -4.033844073e-01 5.32 -3.873727172e-01 -3.873727172e-01 5.34 -3.749372044e-01 -3.749372044e-01 5.36 -3.663683803e-01 -3.663683803e-01 5.38 -3.613477005e-01 -3.613477005e-01 5.40 -3.579584013e-01 -3.579584013e-01 5.42 -3.558507978e-01 -3.558507978e-01 5.44 -3.548327889e-01 -3.548327889e-01 5.46 -3.547122130e-01 -3.547122130e-01 5.48 -3.552968260e-01 -3.552968260e-01 5.50 -3.563942415e-01 -3.563942415e-01 5.52 -3.578119251e-01 -3.578119251e-01 5.54 -3.593570995e-01 -3.593570995e-01 5.56 -3.608367226e-01 -3.608367226e-01 5.58 -3.620583023e-01 -3.620583023e-01 5.60 -3.628574102e-01 -3.628574102e-01 5.62 -3.630846088e-01 -3.630846088e-01 5.64 -3.625857127e-01 -3.625857127e-01 5.66 -3.612473869e-01 -3.612473869e-01 5.68 -3.590907269e-01 -3.590907269e-01 5.70 -3.561647447e-01 -3.561647447e-01 5.72 -3.525188237e-01 -3.525188237e-01 5.74 -3.482027090e-01 -3.482027090e-01 5.76 -3.432664627e-01 -3.432664627e-01 5.78 -3.377603879e-01 -3.377603879e-01 5.80 -3.317349972e-01 -3.317349972e-01 5.82 -3.252405883e-01 -3.252405883e-01 5.84 -3.183274706e-01 -3.183274706e-01 5.86 -3.110454499e-01 -3.110454499e-01 5.88 -3.034435401e-01 -3.034435401e-01 5.90 -2.955793548e-01 -2.955793548e-01 5.92 -2.876180364e-01 -2.876180364e-01 5.94 -2.797592272e-01 -2.797592272e-01 5.96 -2.720845000e-01 -2.720845000e-01 5.98 -2.646547665e-01 -2.646547665e-01 6.00 -2.575317677e-01 -2.575317677e-01