# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Choi-W-M-Kim-Y-Seol-D-Lee-B-J--Co-Fe # implementation = 2017--Choi-W-M--Co-Fe--LAMMPS--ipr1 # composition = CoFe3 # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 6.991047306e+02 nan nan 0.80 6.477157743e+02 nan nan 0.82 5.999211925e+02 nan nan 0.84 5.554772414e+02 7.240286248e+02 nan 0.86 5.141563299e+02 6.747118621e+02 7.160189586e+02 0.88 4.757459691e+02 6.286002275e+02 6.694154973e+02 0.90 4.400477883e+02 5.854910591e+02 6.256948703e+02 0.92 4.068766150e+02 5.451942730e+02 5.846842487e+02 0.94 3.760596134e+02 5.075315925e+02 5.462209342e+02 0.96 3.474354784e+02 4.723358255e+02 5.101517767e+02 0.98 3.208536817e+02 4.394501841e+02 4.763326228e+02 1.00 2.961737656e+02 4.087276471e+02 4.446277971e+02 1.02 2.732646831e+02 3.800303597e+02 4.149096125e+02 1.04 2.520041805e+02 3.532290712e+02 3.870579084e+02 1.06 2.322782193e+02 3.282026051e+02 3.609596149e+02 1.08 2.139804355e+02 3.048373630e+02 3.365083427e+02 1.10 1.970116347e+02 2.830268579e+02 3.136039953e+02 1.12 1.812793188e+02 2.626712757e+02 2.921524042e+02 1.14 1.666972441e+02 2.436770640e+02 2.720649846e+02 1.16 1.531850075e+02 2.259565458e+02 2.532584109e+02 1.18 1.406676602e+02 2.094275563e+02 2.356543104e+02 1.20 1.290753459e+02 1.940131022e+02 2.191789750e+02 1.22 1.183429629e+02 1.796410423e+02 2.037630895e+02 1.24 1.084098481e+02 1.662437863e+02 1.893414749e+02 1.26 9.921948145e+01 1.537580133e+02 1.758528467e+02 1.28 9.071921011e+01 1.421244073e+02 1.632395876e+02 1.30 8.285999014e+01 1.312874076e+02 1.514475325e+02 1.32 7.559614538e+01 1.211949767e+02 1.404257663e+02 1.34 6.888514204e+01 1.117983801e+02 1.301264331e+02 1.36 6.268737806e+01 1.030519817e+02 1.205045570e+02 1.38 5.696598636e+01 9.491304998e+01 1.115178722e+02 1.40 5.168665090e+01 8.734157733e+01 1.031266639e+02 1.42 4.681743499e+01 8.030010980e+01 9.529361785e+01 1.44 4.232862078e+01 7.375358764e+01 8.798367868e+01 1.46 3.819255940e+01 6.766919550e+01 8.116391666e+01 1.48 3.438353105e+01 6.201622190e+01 7.480340192e+01 1.50 3.087761419e+01 5.676592739e+01 6.887308607e+01 1.52 2.765256359e+01 5.189142077e+01 6.334569065e+01 1.54 2.468769627e+01 4.736754305e+01 5.819560221e+01 1.56 2.196378518e+01 4.317075844e+01 5.339877321e+01 1.58 1.946295984e+01 3.927905224e+01 4.893262902e+01 1.60 1.716861362e+01 3.567183490e+01 4.477598005e+01 1.62 1.506531726e+01 3.232985211e+01 4.090893918e+01 1.64 1.313873808e+01 2.923510046e+01 3.731284402e+01 1.66 1.137556463e+01 2.637074826e+01 3.397018370e+01 1.68 9.763436425e+00 2.372106137e+01 3.086452963e+01 1.70 8.290878305e+00 2.127133357e+01 2.798047081e+01 1.72 6.947239289e+00 1.900782128e+01 2.530355272e+01 1.74 5.722635494e+00 1.691768236e+01 2.282021968e+01 1.76 4.607896915e+00 1.498891873e+01 2.051776080e+01 1.78 3.594517791e+00 1.321032249e+01 1.838425894e+01 1.80 2.674610339e+00 1.157142553e+01 1.640854281e+01 1.82 1.840861599e+00 1.006245219e+01 1.458014178e+01 1.84 1.086493231e+00 8.674274940e+00 1.288924348e+01 1.86 4.052240184e-01 7.398372765e+00 1.132665374e+01 1.88 -2.087650549e-01 6.226792262e+00 9.883759104e+00 1.90 -7.608633628e-01 5.152111089e+00 8.552491392e+00 1.92 -1.256060964e+00 4.167403755e+00 7.325294453e+00 1.94 -1.698976854e+00 3.266209554e+00 6.195092878e+00 1.96 -2.093893228e+00 2.442502508e+00 5.155262549e+00 1.98 -2.445318738e+00 1.690663230e+00 4.199602987e+00 2.00 -2.757491153e+00 1.005452526e+00 3.322311291e+00 2.02 -3.030843459e+00 3.819867096e-01 2.517957694e+00 2.04 -3.270307007e+00 -1.842855631e-01 1.781462526e+00 2.06 -3.478767709e+00 -6.976053529e-01 1.108074601e+00 2.08 -3.658890669e+00 -1.161925300e+00 4.933508638e-01 2.10 -3.813135150e+00 -1.580919590e+00 -6.686271226e-02 2.12 -3.943750244e+00 -1.958014246e+00 -5.764490997e-01 2.14 -4.052832032e+00 -2.296399120e+00 -1.039037099e+00 2.16 -4.142376428e+00 -2.599041409e+00 -1.458017199e+00 2.18 -4.214127633e+00 -2.868701636e+00 -1.836556494e+00 2.20 -4.269904589e+00 -3.107947311e+00 -2.177612680e+00 2.22 -4.311195014e+00 -3.319165739e+00 -2.483947219e+00 2.24 -4.338819377e+00 -3.504575983e+00 -2.758137689e+00 2.26 -4.354501765e+00 -3.666240077e+00 -3.002589539e+00 2.28 -4.365269134e+00 -3.806073502e+00 -3.219563495e+00 2.30 -4.392129924e+00 -3.925854998e+00 -3.411209878e+00 2.32 -4.389839094e+00 -4.027235731e+00 -3.579346188e+00 2.34 -4.366804680e+00 -4.111747873e+00 -3.725812774e+00 2.36 -4.336807506e+00 -4.180812627e+00 -3.852342325e+00 2.38 -4.300606611e+00 -4.235747724e+00 -3.960513477e+00 2.40 -4.258896647e+00 -4.277929081e+00 -4.051796239e+00 2.42 -4.212312752e+00 -4.315718770e+00 -4.127558991e+00 2.44 -4.161435079e+00 -4.367877521e+00 -4.189075058e+00 2.46 -4.106792993e+00 -4.388593571e+00 -4.237528861e+00 2.48 -4.048868957e+00 -4.387931338e+00 -4.274021704e+00 2.50 -3.988102144e+00 -4.379284494e+00 -4.299577188e+00 2.52 -3.924891770e+00 -4.363416593e+00 -4.315146299e+00 2.54 -3.859600196e+00 -4.341032744e+00 -4.321612165e+00 2.56 -3.792555784e+00 -4.312783658e+00 -4.319794531e+00 2.58 -3.724055558e+00 -4.279269420e+00 -4.310453944e+00 2.60 -3.654367652e+00 -4.241043016e+00 -4.294295676e+00 2.62 -3.583733581e+00 -4.198613626e+00 -4.271973402e+00 2.64 -3.512370344e+00 -4.152449686e+00 -4.244092647e+00 2.66 -3.440472363e+00 -4.102981761e+00 -4.211214015e+00 2.68 -3.368213277e+00 -4.050605209e+00 -4.173856206e+00 2.70 -3.295747605e+00 -3.995682673e+00 -4.132498857e+00 2.72 -3.223212279e+00 -3.938546406e+00 -4.087585186e+00 2.74 -3.150728063e+00 -3.879500430e+00 -4.039524477e+00 2.76 -3.078400870e+00 -3.818822552e+00 -3.988694484e+00 2.78 -3.006322975e+00 -3.756766241e+00 -3.936170213e+00 2.80 -2.934574149e+00 -3.693562379e+00 -3.888585376e+00 2.82 -2.863222708e+00 -3.629420881e+00 -3.850704860e+00 2.84 -2.792326494e+00 -3.564532212e+00 -3.796033844e+00 2.86 -2.721933793e+00 -3.499068794e+00 -3.735302068e+00 2.88 -2.652084204e+00 -3.433186315e+00 -3.673539811e+00 2.90 -2.582809457e+00 -3.367024942e+00 -3.610955122e+00 2.92 -2.514134198e+00 -3.300710460e+00 -3.547738575e+00 2.94 -2.446076756e+00 -3.234355315e+00 -3.484064524e+00 2.96 -2.378649880e+00 -3.168059599e+00 -3.420092265e+00 2.98 -2.311861481e+00 -3.101911956e+00 -3.355967134e+00 3.00 -2.245715372e+00 -3.035990430e+00 -3.291821527e+00 3.02 -2.180212032e+00 -2.970363258e+00 -3.227775850e+00 3.04 -2.115349382e+00 -2.905089605e+00 -3.163939416e+00 3.06 -2.051123614e+00 -2.840220259e+00 -3.100411269e+00 3.08 -1.987530052e+00 -2.775798283e+00 -3.037280965e+00 3.10 -1.924564079e+00 -2.711859632e+00 -2.974629297e+00 3.12 -1.862222118e+00 -2.648433742e+00 -2.912528966e+00 3.14 -1.800502682e+00 -2.585544097e+00 -2.851045216e+00 3.16 -1.739407485e+00 -2.523208779e+00 -2.790236419e+00 3.18 -1.678942602e+00 -2.461441014e+00 -2.730154624e+00 3.20 -1.618768476e+00 -2.400249710e+00 -2.670846068e+00 3.22 -1.552419409e+00 -2.339640015e+00 -2.612351650e+00 3.24 -1.452612378e+00 -2.279613878e+00 -2.554707375e+00 3.26 -1.223839784e+00 -2.220170647e+00 -2.497944766e+00 3.28 -1.151173301e+00 -2.161307697e+00 -2.442091249e+00 3.30 -1.119702916e+00 -2.103021102e+00 -2.387170505e+00 3.32 -1.089081372e+00 -2.045306357e+00 -2.333202809e+00 3.34 -1.059290087e+00 -1.988159169e+00 -2.280205328e+00 3.36 -1.030310237e+00 -1.931576291e+00 -2.228192417e+00 3.38 -1.002122821e+00 -1.875555981e+00 -2.177175874e+00 3.40 -9.747087269e-01 -1.817125989e+00 -2.127165191e+00 3.42 -9.480487848e-01 -1.728561140e+00 -2.078167776e+00 3.44 -9.221238225e-01 -1.555822944e+00 -2.030189165e+00 3.46 -8.969147094e-01 -1.327983541e+00 -1.983233212e+00 3.48 -8.724023992e-01 -1.269622501e+00 -1.937302264e+00 3.50 -8.484803939e-01 -1.223703289e+00 -1.892397322e+00 3.52 -8.213311786e-01 -1.178858785e+00 -1.848518186e+00 3.54 -7.826193244e-01 -1.135187623e+00 -1.805663590e+00 3.56 -6.599772626e-01 -1.092786074e+00 -1.763831311e+00 3.58 -4.402279013e-01 -1.051744620e+00 -1.723018279e+00 3.60 -4.301563094e-01 -1.012144460e+00 -1.683220665e+00 3.62 -4.202891646e-01 -9.740542003e-01 -1.644433952e+00 3.64 -4.106237425e-01 -9.375269428e-01 -1.606652998e+00 3.66 -4.011572473e-01 -9.025980041e-01 -1.569872083e+00 3.68 -3.918868228e-01 -8.692834363e-01 -1.534084935e+00 3.70 -3.828095623e-01 -8.375794611e-01 -1.499284744e+00 3.72 -3.739225173e-01 -8.074628543e-01 -1.465464157e+00 3.74 -3.652227067e-01 -7.788922394e-01 -1.432615253e+00 3.76 -3.567071238e-01 -7.518101727e-01 -1.400729497e+00 3.78 -3.483727437e-01 -7.261458503e-01 -1.369797672e+00 3.80 -3.402165295e-01 -7.018182272e-01 -1.339809786e+00 3.82 -3.322354386e-01 -6.787393246e-01 -1.310754949e+00 3.84 -3.244264278e-01 -6.568175097e-01 -1.282621229e+00 3.86 -3.167864579e-01 -6.359605583e-01 -1.255395469e+00 3.88 -3.093124989e-01 -6.160783485e-01 -1.229063075e+00 3.90 -3.020015334e-01 -5.970850788e-01 -1.203607775e+00 3.92 -2.940978365e-01 -5.773636250e-01 -1.176379439e+00 3.94 -2.761421299e-01 -5.377499078e-01 -1.114096119e+00 3.96 -2.246067266e-01 -4.319407613e-01 -9.301504161e-01 3.98 -1.154035691e-01 -2.168047713e-01 -5.111598232e-01 4.00 -4.458906194e-23 -1.658539161e-22 -1.809831210e-22 4.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.14 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