# 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 = Cs2FLi # 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 nan nan 1.22 nan nan 1.24 5.269629853e+05 5.269629853e+05 1.26 4.220739419e+05 4.220739419e+05 1.28 3.392451386e+05 3.392451386e+05 1.30 2.735958666e+05 2.735958666e+05 1.32 2.213771216e+05 2.213771216e+05 1.34 1.796974706e+05 1.796974706e+05 1.36 1.463179645e+05 1.463179645e+05 1.38 1.194987362e+05 1.194987362e+05 1.40 9.788192888e+04 9.788192888e+04 1.42 8.040477587e+04 8.040477587e+04 1.44 6.623224575e+04 6.623224575e+04 1.46 5.470588719e+04 5.470588719e+04 1.48 4.530507320e+04 4.530507320e+04 1.50 3.761668800e+04 3.761668800e+04 1.52 3.131180060e+04 3.131180060e+04 1.54 2.612787898e+04 2.612787898e+04 1.56 2.185478000e+04 2.185478000e+04 1.58 1.832360104e+04 1.832360104e+04 1.60 1.539837699e+04 1.539837699e+04 1.62 1.296935118e+04 1.296935118e+04 1.64 1.094768807e+04 1.094768807e+04 1.66 9.261196891e+03 9.261196891e+03 1.68 7.851154945e+03 7.851154945e+03 1.70 6.669664866e+03 6.669664866e+03 1.72 5.677560586e+03 5.677560586e+03 1.74 4.842746309e+03 4.842746309e+03 1.76 4.138821295e+03 4.138821295e+03 1.78 3.544064974e+03 3.544064974e+03 1.80 3.040545436e+03 3.040545436e+03 1.82 2.613432444e+03 2.613432444e+03 1.84 2.250450420e+03 2.250450420e+03 1.86 1.941388804e+03 1.941388804e+03 1.88 1.677730935e+03 1.677730935e+03 1.90 1.452395968e+03 1.452395968e+03 1.92 1.259466526e+03 1.259466526e+03 1.94 1.093988521e+03 1.093988521e+03 1.96 9.518069845e+02 9.518069845e+02 1.98 8.294366382e+02 8.294366382e+02 2.00 7.239368463e+02 7.239368463e+02 2.02 6.328229756e+02 6.328229756e+02 2.04 5.540023993e+02 5.540023993e+02 2.06 4.857043261e+02 4.857043261e+02 2.08 4.264280246e+02 4.264280246e+02 2.10 3.749001789e+02 3.749001789e+02 2.12 3.300365086e+02 3.300365086e+02 2.14 2.909136285e+02 2.909136285e+02 2.16 2.567478744e+02 2.567478744e+02 2.18 2.268651169e+02 2.268651169e+02 2.20 2.006888807e+02 2.006888807e+02 2.22 1.777259841e+02 1.777259841e+02 2.24 1.575529478e+02 1.575529478e+02 2.26 1.398059208e+02 1.398059208e+02 2.28 1.241716534e+02 1.241716534e+02 2.30 1.103801094e+02 1.103801094e+02 2.32 9.819807810e+01 9.819807810e+01 2.34 8.742394905e+01 8.742394905e+01 2.36 7.788305735e+01 7.788305735e+01 2.38 6.942418197e+01 6.942418197e+01 2.40 6.191783293e+01 6.191783293e+01 2.42 5.524663042e+01 5.524663042e+01 2.44 4.931093695e+01 4.931093695e+01 2.46 4.402392735e+01 4.402392735e+01 2.48 3.931003236e+01 3.931003236e+01 2.50 3.510294011e+01 3.510294011e+01 2.52 3.134449135e+01 3.134449135e+01 2.54 2.798363624e+01 2.798363624e+01 2.56 2.497564278e+01 2.497564278e+01 2.58 2.228121723e+01 2.228121723e+01 2.60 1.986571251e+01 1.986571251e+01 2.62 1.769851142e+01 1.769851142e+01 2.64 1.575270610e+01 1.575270610e+01 2.66 1.400458641e+01 1.400458641e+01 2.68 1.243310082e+01 1.243310082e+01 2.70 1.101965205e+01 1.101965205e+01 2.72 9.748004558e+00 9.748004558e+00 2.74 8.602965484e+00 8.602965484e+00 2.76 7.571704837e+00 7.571704837e+00 2.78 6.642699222e+00 6.642699222e+00 2.80 5.805657033e+00 5.805657033e+00 2.82 5.051402735e+00 5.051402735e+00 2.84 4.371748917e+00 4.371748917e+00 2.86 3.759379848e+00 3.759379848e+00 2.88 3.207749349e+00 3.207749349e+00 2.90 2.710991233e+00 2.710991233e+00 2.92 2.263843464e+00 2.263843464e+00 2.94 1.861577314e+00 1.861577314e+00 2.96 1.499950208e+00 1.499950208e+00 2.98 1.175101619e+00 1.175101619e+00 3.00 8.835556919e-01 8.835556919e-01 3.02 6.221816221e-01 6.221816221e-01 3.04 3.881466024e-01 3.881466024e-01 3.06 1.788872586e-01 1.788872586e-01 3.08 -7.924096108e-03 -7.924096108e-03 3.10 -1.743970143e-01 -1.743970143e-01 3.12 -3.224447956e-01 -3.224447956e-01 3.14 -4.538503150e-01 -4.538503150e-01 3.16 -5.701293798e-01 -5.701293798e-01 3.18 -6.727126278e-01 -6.727126278e-01 3.20 -7.628997017e-01 -7.628997017e-01 3.22 -8.419892824e-01 -8.419892824e-01 3.24 -9.109417796e-01 -9.109417796e-01 3.26 -9.706388134e-01 -9.706388134e-01 3.28 -1.021997861e+00 -1.021997861e+00 3.30 -1.065814346e+00 -1.065814346e+00 3.32 -1.102806648e+00 -1.102806648e+00 3.34 -1.133639012e+00 -1.133639012e+00 3.36 -1.158885704e+00 -1.158885704e+00 3.38 -1.179072141e+00 -1.179072141e+00 3.40 -1.194676437e+00 -1.194676437e+00 3.42 -1.206130681e+00 -1.206130681e+00 3.44 -1.213825764e+00 -1.213825764e+00 3.46 -1.218115778e+00 -1.218115778e+00 3.48 -1.219321987e+00 -1.219321987e+00 3.50 -1.217736424e+00 -1.217736424e+00 3.52 -1.213625092e+00 -1.213625092e+00 3.54 -1.207230827e+00 -1.207230827e+00 3.56 -1.198775824e+00 -1.198775824e+00 3.58 -1.188463861e+00 -1.188463861e+00 3.60 -1.176482239e+00 -1.176482239e+00 3.62 -1.163003472e+00 -1.163003472e+00 3.64 -1.148186751e+00 -1.148186751e+00 3.66 -1.132179194e+00 -1.132179194e+00 3.68 -1.115118307e+00 -1.115118307e+00 3.70 -1.097256634e+00 -1.097256634e+00 3.72 -1.078636486e+00 -1.078636486e+00 3.74 -1.059294386e+00 -1.059294386e+00 3.76 -1.039313575e+00 -1.039313575e+00 3.78 -1.018792915e+00 -1.018792915e+00 3.80 -9.978234181e-01 -9.978234181e-01 3.82 -9.764872936e-01 -9.764872936e-01 3.84 -9.549174601e-01 -9.549174601e-01 3.86 -9.331214325e-01 -9.331214325e-01 3.88 -9.111588317e-01 -9.111588317e-01 3.90 -8.890980995e-01 -8.890980995e-01 3.92 -8.670243204e-01 -8.670243204e-01 3.94 -8.449459737e-01 -8.449459737e-01 3.96 -8.229094202e-01 -8.229094202e-01 3.98 -8.009564177e-01 -8.009564177e-01 4.00 -7.791244808e-01 -7.791244808e-01 4.02 -7.574472310e-01 -7.574472310e-01 4.04 -7.359547260e-01 -7.359547260e-01 4.06 -7.146737671e-01 -7.146737671e-01 4.08 -6.936281871e-01 -6.936281871e-01 4.10 -6.728391177e-01 -6.728391177e-01 4.12 -6.523252383e-01 -6.523252383e-01 4.14 -6.321030061e-01 -6.321030061e-01 4.16 -6.121868671e-01 -6.121868671e-01 4.18 -5.925894507e-01 -5.925894507e-01 4.20 -5.733217460e-01 -5.733217460e-01 4.22 -5.543932621e-01 -5.543932621e-01 4.24 -5.358121721e-01 -5.358121721e-01 4.26 -5.175828311e-01 -5.175828311e-01 4.28 -4.997139425e-01 -4.997139425e-01 4.30 -4.822106497e-01 -4.822106497e-01 4.32 -4.650765022e-01 -4.650765022e-01 4.34 -4.483149450e-01 -4.483149450e-01 4.36 -4.319284048e-01 -4.319284048e-01 4.38 -4.159185411e-01 -4.159185411e-01 4.40 -4.002863751e-01 -4.002863751e-01 4.42 -3.850323328e-01 -3.850323328e-01 4.44 -3.701562828e-01 -3.701562828e-01 4.46 -3.556575695e-01 -3.556575695e-01 4.48 -3.415350429e-01 -3.415350429e-01 4.50 -3.277870850e-01 -3.277870850e-01 4.52 -3.144116353e-01 -3.144116353e-01 4.54 -3.014062144e-01 -3.014062144e-01 4.56 -2.887679471e-01 -2.887679471e-01 4.58 -2.764935854e-01 -2.764935854e-01 4.60 -2.645795317e-01 -2.645795317e-01 4.62 -2.530218625e-01 -2.530218625e-01 4.64 -2.418163522e-01 -2.418163522e-01 4.66 -2.309583735e-01 -2.309583735e-01 4.68 -2.204422916e-01 -2.204422916e-01 4.70 -2.102642692e-01 -2.102642692e-01 4.72 -2.004174976e-01 -2.004174976e-01 4.74 -1.908981990e-01 -1.908981990e-01 4.76 -1.817010784e-01 -1.817010784e-01 4.78 -1.728204672e-01 -1.728204672e-01 4.80 -1.642505940e-01 -1.642505940e-01 4.82 -1.559856057e-01 -1.559856057e-01 4.84 -1.480195878e-01 -1.480195878e-01 4.86 -1.403465819e-01 -1.403465819e-01 4.88 -1.329606017e-01 -1.329606017e-01 4.90 -1.258556468e-01 -1.258556468e-01 4.92 -1.190257143e-01 -1.190257143e-01 4.94 -1.124648080e-01 -1.124648080e-01 4.96 -1.061669454e-01 -1.061669454e-01 4.98 -1.001261627e-01 -1.001261627e-01 5.00 -9.433651831e-02 -9.433651831e-02 5.02 -8.879209345e-02 -8.879209345e-02 5.04 -8.348699243e-02 -8.348699243e-02 5.06 -7.841534101e-02 -7.841534101e-02 5.08 -7.357128391e-02 -7.357128391e-02 5.10 -6.894898162e-02 -6.894898162e-02 5.12 -6.454260685e-02 -6.454260685e-02 5.14 -6.034634069e-02 -6.034634069e-02 5.16 -5.635436907e-02 -5.635436907e-02 5.18 -5.256087946e-02 -5.256087946e-02 5.20 -4.896005826e-02 -4.896005826e-02 5.22 -4.559508800e-02 -4.559508800e-02 5.24 -4.241888975e-02 -4.241888975e-02 5.26 -3.940915302e-02 -3.940915302e-02 5.28 -3.656110898e-02 -3.656110898e-02 5.30 -3.386987741e-02 -3.386987741e-02 5.32 -3.133048040e-02 -3.133048040e-02 5.34 -2.893785658e-02 -2.893785658e-02 5.36 -2.668687579e-02 -2.668687579e-02 5.38 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