# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Aslam-I-Baskes-M-I-Dickel-D-E-et-al--Fe-Mn-Si-C # implementation = 2019--Aslam-I--Fe-Mn-Si-C--LAMMPS--ipr1 # composition = C2Si # 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 C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 1.293508779e+02 0.92 1.162985762e+02 0.94 1.047818345e+02 0.96 9.463609705e+01 0.98 8.570746079e+01 1.00 7.785384338e+01 1.02 7.094547074e+01 1.04 6.486487723e+01 1.06 5.950656681e+01 1.08 5.477645074e+01 1.10 5.059113874e+01 1.12 4.687714870e+01 1.14 4.357008019e+01 1.16 4.061378041e+01 1.18 3.795952976e+01 1.20 3.556526088e+01 1.22 3.339482043e+01 1.24 3.141728267e+01 1.26 2.960631571e+01 1.28 2.793960227e+01 1.30 2.639831523e+01 1.32 2.496664458e+01 1.34 2.363137451e+01 1.36 2.238150739e+01 1.38 2.120793051e+01 1.40 2.010312305e+01 1.42 1.906089922e+01 1.44 1.807618394e+01 1.46 1.714481822e+01 1.48 1.626339018e+01 1.50 1.542903876e+01 1.52 1.463916240e+01 1.54 1.389131144e+01 1.56 1.318317694e+01 1.58 1.251258195e+01 1.60 1.187747353e+01 1.62 1.127591517e+01 1.64 1.070607985e+01 1.66 1.016624345e+01 1.68 9.654778692e+00 1.70 9.170149383e+00 1.72 8.710905096e+00 1.74 8.275676157e+00 1.76 7.863168949e+00 1.78 7.472161516e+00 1.80 7.101499437e+00 1.82 6.750091950e+00 1.84 6.416908316e+00 1.86 6.100974403e+00 1.88 5.801369474e+00 1.90 5.517223163e+00 1.92 5.247712642e+00 1.94 4.992059943e+00 1.96 4.749529445e+00 1.98 4.519425508e+00 2.00 4.301090238e+00 2.02 4.093901393e+00 2.04 3.897270397e+00 2.06 3.710640481e+00 2.08 3.533484919e+00 2.10 3.365305373e+00 2.12 3.205630332e+00 2.14 3.054013630e+00 2.16 2.910033063e+00 2.18 2.773289069e+00 2.20 2.643403495e+00 2.22 2.520018423e+00 2.24 2.402795068e+00 2.26 2.291412739e+00 2.28 2.185567846e+00 2.30 2.084972981e+00 2.32 1.989356033e+00 2.34 1.898459362e+00 2.36 1.812039014e+00 2.38 1.729863981e+00 2.40 1.651715504e+00 2.42 1.577386409e+00 2.44 1.506680484e+00 2.46 1.439411888e+00 2.48 1.375404595e+00 2.50 1.314491862e+00 2.52 1.256515735e+00 2.54 1.201326575e+00 2.56 1.148782614e+00 2.58 1.098749530e+00 2.60 1.051100053e+00 2.62 1.005713585e+00 2.64 9.624758420e-01 2.66 9.212785217e-01 2.68 8.820189800e-01 2.70 8.445999317e-01 2.72 8.089291639e-01 2.74 7.749192666e-01 2.76 7.424873772e-01 2.78 7.115549386e-01 2.80 6.820474704e-01 2.82 6.538943533e-01 2.84 6.270286236e-01 2.86 6.013867797e-01 2.88 5.769085990e-01 2.90 5.535369642e-01 2.92 5.312176992e-01 2.94 5.098994138e-01 2.96 4.895333565e-01 2.98 4.700732754e-01 3.00 4.514752866e-01 3.02 4.336977491e-01 3.04 4.167011475e-01 3.06 4.004479793e-01 3.08 3.849026499e-01 3.10 3.700313725e-01 3.12 3.558020726e-01 3.14 3.421842992e-01 3.16 3.291491389e-01 3.18 3.166691364e-01 3.20 3.047182177e-01 3.22 2.932716181e-01 3.24 2.823058142e-01 3.26 2.717984591e-01 3.28 2.617283210e-01 3.30 2.520752256e-01 3.32 2.428200009e-01 3.34 2.339444254e-01 3.36 2.254311787e-01 3.38 2.172637952e-01 3.40 2.094266195e-01 3.42 2.019047648e-01 3.44 1.946840736e-01 3.46 1.877510794e-01 3.48 1.810929721e-01 3.50 1.746975634e-01 3.52 1.685532558e-01 3.54 1.626490117e-01 3.56 1.569743251e-01 3.58 1.515191945e-01 3.60 1.462740969e-01 3.62 1.412299640e-01 3.64 1.363781586e-01 3.66 1.317104531e-01 3.68 1.272190084e-01 3.70 1.228963550e-01 3.72 1.187353735e-01 3.74 1.147292775e-01 3.76 1.108715970e-01 3.78 1.071561621e-01 3.80 1.035770885e-01 3.82 1.001287629e-01 3.84 9.680582949e-02 3.86 9.360317758e-02 3.88 9.051592903e-02 3.90 8.753942696e-02 3.92 8.466922485e-02 3.94 8.190107613e-02 3.96 7.923092442e-02 3.98 7.665489425e-02 4.00 7.416928217e-02 4.02 7.177054849e-02 4.04 6.945530925e-02 4.06 6.722032873e-02 4.08 6.506251232e-02 4.10 6.297889973e-02 4.12 6.096665853e-02 4.14 5.902307811e-02 4.16 5.714556380e-02 4.18 5.533163147e-02 4.20 5.357890223e-02 4.22 5.188509751e-02 4.24 5.024803434e-02 4.26 4.866562090e-02 4.28 4.713585227e-02 4.30 4.565680636e-02 4.32 4.422664017e-02 4.34 4.284358604e-02 4.36 4.150594828e-02 4.38 4.021209986e-02 4.40 3.896047927e-02 4.42 3.774958759e-02 4.44 3.657798561e-02 4.46 3.544429123e-02 4.48 3.434717683e-02 4.50 3.328536691e-02 4.52 3.225763574e-02 4.54 3.126280517e-02 4.56 3.029974258e-02 4.58 2.936735885e-02 4.60 2.846460647e-02 4.62 2.759047779e-02 4.64 2.674400325e-02 4.66 2.592424977e-02 4.68 2.513031920e-02 4.70 2.436134684e-02 4.72 2.361650002e-02 4.74 2.289497676e-02 4.76 2.219600449e-02 4.78 2.151883883e-02 4.80 2.086276244e-02 4.82 2.022708386e-02 4.84 1.961113654e-02 4.86 1.901427771e-02 4.88 1.843588754e-02 4.90 1.787536812e-02 4.92 1.707559101e-02 4.94 1.295430166e-02 4.96 -5.857025546e-05 4.98 -1.545494949e-02 5.00 -4.661332320e-23 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00