# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = BrCl2F # 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 nan nan 1.18 nan nan 1.20 6.717329472e+02 6.717329472e+02 1.22 nan nan 1.24 nan 5.969906783e+02 1.26 5.632852237e+02 5.632852237e+02 1.28 5.317742926e+02 5.317742926e+02 1.30 5.022895438e+02 5.022895438e+02 1.32 4.746803751e+02 4.746803751e+02 1.34 4.488018498e+02 4.488018498e+02 1.36 4.245147091e+02 4.245147091e+02 1.38 4.017112037e+02 4.017112037e+02 1.40 3.802792089e+02 3.802792089e+02 1.42 3.601277437e+02 3.601277437e+02 1.44 3.411649082e+02 3.411649082e+02 1.46 3.233207378e+02 3.233207378e+02 1.48 3.065214129e+02 3.065214129e+02 1.50 2.906987153e+02 2.906987153e+02 1.52 2.757875031e+02 2.757875031e+02 1.54 2.617201932e+02 2.617201932e+02 1.56 2.484533767e+02 2.484533767e+02 1.58 2.359325082e+02 2.359325082e+02 1.60 2.241037112e+02 2.241037112e+02 1.62 2.129221119e+02 2.129221119e+02 1.64 2.023417896e+02 2.023417896e+02 1.66 1.923224464e+02 1.923224464e+02 1.68 1.828285777e+02 1.828285777e+02 1.70 1.738277444e+02 1.738277444e+02 1.72 1.652901411e+02 1.652901411e+02 1.74 1.571877557e+02 1.571877557e+02 1.76 1.494982867e+02 1.494982867e+02 1.78 1.421987417e+02 1.421987417e+02 1.80 1.352683107e+02 1.352683107e+02 1.82 1.286877452e+02 1.286877452e+02 1.84 1.224421006e+02 1.224421006e+02 1.86 1.165115127e+02 1.165115127e+02 1.88 1.108830054e+02 1.108830054e+02 1.90 1.055414826e+02 1.055414826e+02 1.92 1.004712586e+02 1.004712586e+02 1.94 9.566040998e+01 9.566040998e+01 1.96 9.109459675e+01 9.109459675e+01 1.98 8.675837542e+01 8.675837542e+01 2.00 8.264049560e+01 8.264049560e+01 2.02 7.872880322e+01 7.872880322e+01 2.04 7.501132516e+01 7.501132516e+01 2.06 7.147719572e+01 7.147719572e+01 2.08 6.811547954e+01 6.811547954e+01 2.10 6.491554651e+01 6.491554651e+01 2.12 6.186679008e+01 6.186679008e+01 2.14 5.896177595e+01 5.896177595e+01 2.16 5.619224227e+01 5.619224227e+01 2.18 5.355022546e+01 5.355022546e+01 2.20 5.102825381e+01 5.102825381e+01 2.22 4.861944353e+01 4.861944353e+01 2.24 4.631741888e+01 4.631741888e+01 2.26 4.411506627e+01 4.411506627e+01 2.28 4.200911504e+01 4.200911504e+01 2.30 3.999465327e+01 3.999465327e+01 2.32 3.806728238e+01 3.806728238e+01 2.34 3.622157076e+01 3.622157076e+01 2.36 3.445585914e+01 3.445585914e+01 2.38 3.276703844e+01 3.276703844e+01 2.40 3.115208169e+01 3.115208169e+01 2.42 2.960824077e+01 2.960824077e+01 2.44 2.813276909e+01 2.813276909e+01 2.46 2.672348487e+01 2.672348487e+01 2.48 2.537828283e+01 2.537828283e+01 2.50 2.409466976e+01 2.409466976e+01 2.52 2.286951623e+01 2.286951623e+01 2.54 2.170260641e+01 2.170260641e+01 2.56 2.059047816e+01 2.059047816e+01 2.58 1.953241625e+01 1.953241625e+01 2.60 1.852655976e+01 1.852655976e+01 2.62 1.757062173e+01 1.757062173e+01 2.64 1.666253467e+01 1.666253467e+01 2.66 1.580017393e+01 1.580017393e+01 2.68 1.498087559e+01 1.498087559e+01 2.70 1.420287662e+01 1.420287662e+01 2.72 1.346462238e+01 1.346462238e+01 2.74 1.276400538e+01 1.276400538e+01 2.76 1.209896540e+01 1.209896540e+01 2.78 1.146749315e+01 1.146749315e+01 2.80 1.086763611e+01 1.086763611e+01 2.82 1.029750577e+01 1.029750577e+01 2.84 9.755285851e+00 9.755285851e+00 2.86 9.238956159e+00 9.238956159e+00 2.88 8.747172827e+00 8.747172827e+00 2.90 8.278453502e+00 8.278453502e+00 2.92 7.831327458e+00 7.831327458e+00 2.94 7.404435680e+00 7.404435680e+00 2.96 6.996532345e+00 6.996532345e+00 2.98 6.606458877e+00 6.606458877e+00 3.00 6.233180520e+00 6.233180520e+00 3.02 5.875836843e+00 5.875836843e+00 3.04 5.533606298e+00 5.533606298e+00 3.06 5.205760829e+00 5.205760829e+00 3.08 4.891657098e+00 4.891657098e+00 3.10 4.590726881e+00 4.590726881e+00 3.12 4.302466938e+00 4.302466938e+00 3.14 4.026428686e+00 4.026428686e+00 3.16 3.762207979e+00 3.762207979e+00 3.18 3.509435275e+00 3.509435275e+00 3.20 3.267766434e+00 3.267766434e+00 3.22 3.036864041e+00 3.036864041e+00 3.24 2.816253911e+00 2.816253911e+00 3.26 2.605834984e+00 2.605834984e+00 3.28 2.405282450e+00 2.405282450e+00 3.30 2.213251553e+00 2.213251553e+00 3.32 2.030435816e+00 2.030435816e+00 3.34 1.856749832e+00 1.856749832e+00 3.36 1.691784823e+00 1.691784823e+00 3.38 1.535135261e+00 1.535135261e+00 3.40 1.386398861e+00 1.386398861e+00 3.42 1.245177376e+00 1.245177376e+00 3.44 1.111078034e+00 1.111078034e+00 3.46 9.837154780e-01 9.837154780e-01 3.48 8.627140280e-01 8.627140280e-01 3.50 7.477100934e-01 7.477100934e-01 3.52 6.378793973e-01 6.378793973e-01 3.54 5.331874923e-01 5.331874923e-01 3.56 4.336690601e-01 4.336690601e-01 3.58 3.389949679e-01 3.389949679e-01 3.60 2.488639476e-01 2.488639476e-01 3.62 1.630023834e-01 1.630023834e-01 3.64 8.116366319e-02 8.116366319e-02 3.66 3.127127077e-03 3.127127077e-03 3.68 -7.130560813e-02 -7.130560813e-02 3.70 -1.424316144e-01 -1.424316144e-01 3.72 -2.102508793e-01 -2.102508793e-01 3.74 -2.749011290e-01 -2.749011290e-01 3.76 -3.365033164e-01 -3.365033164e-01 3.78 -3.951634757e-01 -3.951634757e-01 3.80 -4.509749726e-01 -4.509749726e-01 3.82 -5.040206552e-01 -5.040206552e-01 3.84 -5.543748604e-01 -5.543748604e-01 3.86 -6.021052385e-01 -6.021052385e-01 3.88 -6.472743710e-01 -6.472743710e-01 3.90 -6.899411664e-01 -6.899411664e-01 3.92 -7.301620306e-01 -7.301620306e-01 3.94 -7.679918151e-01 -7.679918151e-01 3.96 -8.034845541e-01 -8.034845541e-01 3.98 -8.366940095e-01 -8.366940095e-01 4.00 -8.676740433e-01 -8.676740433e-01 4.02 -8.964788418e-01 -8.964788418e-01 4.04 -9.236243912e-01 -9.236243912e-01 4.06 -9.486646963e-01 -9.486646963e-01 4.08 -9.715966223e-01 -9.715966223e-01 4.10 -9.924942540e-01 -9.924942540e-01 4.12 -1.011428830e+00 -1.011428830e+00 4.14 -1.028468910e+00 -1.028468910e+00 4.16 -1.043680522e+00 -1.043680522e+00 4.18 -1.057127312e+00 -1.057127312e+00 4.20 -1.068870675e+00 -1.068870675e+00 4.22 -1.079049455e+00 -1.079049455e+00 4.24 -1.087648867e+00 -1.087648867e+00 4.26 -1.094697302e+00 -1.094697302e+00 4.28 -1.100251893e+00 -1.100251893e+00 4.30 -1.104367661e+00 -1.104367661e+00 4.32 -1.107097710e+00 -1.107097710e+00 4.34 -1.108493417e+00 -1.108493417e+00 4.36 -1.108604624e+00 -1.108604624e+00 4.38 -1.107479821e+00 -1.107479821e+00 4.40 -1.105166327e+00 -1.105166327e+00 4.42 -1.101710459e+00 -1.101710459e+00 4.44 -1.097157697e+00 -1.097157697e+00 4.46 -1.091552833e+00 -1.091552833e+00 4.48 -1.084940111e+00 -1.084940111e+00 4.50 -1.077363354e+00 -1.077363354e+00 4.52 -1.068866068e+00 -1.068866068e+00 4.54 -1.059491537e+00 -1.059491537e+00 4.56 -1.049282894e+00 -1.049282894e+00 4.58 -1.038283175e+00 -1.038283175e+00 4.60 -1.026535352e+00 -1.026535352e+00 4.62 -1.014082342e+00 -1.014082342e+00 4.64 -1.000967004e+00 -1.000967004e+00 4.66 -9.872321042e-01 -9.872321042e-01 4.68 -9.729202697e-01 -9.729202697e-01 4.70 -9.580739223e-01 -9.580739223e-01 4.72 -9.427351942e-01 -9.427351942e-01 4.74 -9.269458303e-01 -9.269458303e-01 4.76 -9.107470777e-01 -9.107470777e-01 4.78 -8.941795663e-01 -8.941795663e-01 4.80 -8.772831824e-01 -8.772831824e-01 4.82 -8.600969389e-01 -8.600969389e-01 4.84 -8.426588455e-01 -8.426588455e-01 4.86 -8.250057813e-01 -8.250057813e-01 4.88 -8.071733739e-01 -8.071733739e-01 4.90 -7.891958870e-01 -7.891958870e-01 4.92 -7.711061207e-01 -7.711061207e-01 4.94 -7.529353245e-01 -7.529353245e-01 4.96 -7.347131279e-01 -7.347131279e-01 4.98 -7.164674884e-01 -7.164674884e-01 5.00 -6.982246579e-01 -6.982246579e-01 5.02 -6.800091698e-01 -6.800091698e-01 5.04 -6.618438456e-01 -6.618438456e-01 5.06 -6.437498205e-01 -6.437498205e-01 5.08 -6.257465887e-01 -6.257465887e-01 5.10 -6.078520653e-01 -6.078520653e-01 5.12 -5.900826641e-01 -5.900826641e-01 5.14 -5.724533898e-01 -5.724533898e-01 5.16 -5.549779404e-01 -5.549779404e-01 5.18 -5.376688198e-01 -5.376688198e-01 5.20 -5.205374553e-01 -5.205374553e-01 5.22 -5.035943191e-01 -5.035943191e-01 5.24 -4.868490510e-01 -4.868490510e-01 5.26 -4.703105779e-01 -4.703105779e-01 5.28 -4.539872295e-01 -4.539872295e-01 5.30 -4.378868478e-01 -4.378868478e-01 5.32 -4.220168865e-01 -4.220168865e-01 5.34 -4.063845005e-01 -4.063845005e-01 5.36 -3.909966240e-01 -3.909966240e-01 5.38 -3.758600345e-01 -3.758600345e-01 5.40 -3.609814039e-01 -3.609814039e-01 5.42 -3.463673356e-01 -3.463673356e-01 5.44 -3.320243872e-01 -3.320243872e-01 5.46 -3.179590800e-01 -3.179590800e-01 5.48 -3.041778957e-01 -3.041778957e-01 5.50 -2.906872604e-01 -2.906872604e-01 5.52 -2.774935186e-01 -2.774935186e-01 5.54 -2.646028970e-01 -2.646028970e-01 5.56 -2.520214611e-01 -2.520214611e-01 5.58 -2.397749815e-01 -2.397749815e-01 5.60 -2.279088644e-01 -2.279088644e-01 5.62 -2.163563063e-01 -2.163563063e-01 5.64 -2.051237006e-01 -2.051237006e-01 5.66 -1.942168404e-01 -1.942168404e-01 5.68 -1.836408724e-01 -1.836408724e-01 5.70 -1.735106273e-01 -1.735106273e-01 5.72 -1.637833459e-01 -1.637833459e-01 5.74 -1.543694912e-01 -1.543694912e-01 5.76 -1.452750053e-01 -1.452750053e-01 5.78 -1.365045989e-01 -1.365045989e-01 5.80 -1.280617639e-01 -1.280617639e-01 5.82 -1.199487933e-01 -1.199487933e-01 5.84 -1.121668091e-01 -1.121668091e-01 5.86 -1.047157953e-01 -1.047157953e-01 5.88 -9.759463858e-02 -9.759463858e-02 5.90 -9.080117382e-02 -9.080117382e-02 5.92 -8.433223516e-02 -8.433223516e-02 5.94 -7.818371164e-02 -7.818371164e-02 5.96 -7.235060681e-02 -7.235060681e-02 5.98 -6.682710183e-02 -6.682710183e-02 6.00 -6.160662142e-02 -6.160662142e-02