# 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 = CsLiNa2 # 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 1.147454331e+03 1.147454331e+03 1.22 nan 1.070016150e+03 1.24 9.983958262e+02 9.983958262e+02 1.26 9.320990475e+02 9.320990475e+02 1.28 8.706788574e+02 8.706788574e+02 1.30 8.137313799e+02 8.137313799e+02 1.32 7.608914297e+02 7.608914297e+02 1.34 7.118254794e+02 7.118254794e+02 1.36 6.662325785e+02 6.662325785e+02 1.38 6.238370267e+02 6.238370267e+02 1.40 5.843888932e+02 5.843888932e+02 1.42 5.476562857e+02 5.476562857e+02 1.44 5.134311154e+02 5.134311154e+02 1.46 4.815225112e+02 4.815225112e+02 1.48 4.517554520e+02 4.517554520e+02 1.50 4.239683999e+02 4.239683999e+02 1.52 3.980138461e+02 3.980138461e+02 1.54 3.737573307e+02 3.737573307e+02 1.56 3.510760593e+02 3.510760593e+02 1.58 3.298576539e+02 3.298576539e+02 1.60 3.099985265e+02 3.099985265e+02 1.62 2.914027862e+02 2.914027862e+02 1.64 2.739829758e+02 2.739829758e+02 1.66 2.576581051e+02 2.576581051e+02 1.68 2.423533203e+02 2.423533203e+02 1.70 2.279999569e+02 2.279999569e+02 1.72 2.145346593e+02 2.145346593e+02 1.74 2.018982695e+02 2.018982695e+02 1.76 1.900356924e+02 1.900356924e+02 1.78 1.788952677e+02 1.788952677e+02 1.80 1.684295279e+02 1.684295279e+02 1.82 1.585948482e+02 1.585948482e+02 1.84 1.493493800e+02 1.493493800e+02 1.86 1.406548546e+02 1.406548546e+02 1.88 1.324753715e+02 1.324753715e+02 1.90 1.247790593e+02 1.247790593e+02 1.92 1.175349572e+02 1.175349572e+02 1.94 1.107141944e+02 1.107141944e+02 1.96 1.042899851e+02 1.042899851e+02 1.98 9.823738712e+01 9.823738712e+01 2.00 9.253308637e+01 9.253308637e+01 2.02 8.715583130e+01 8.715583130e+01 2.04 8.208559862e+01 8.208559862e+01 2.06 7.730377562e+01 7.730377562e+01 2.08 7.279305589e+01 7.279305589e+01 2.10 6.853679837e+01 6.853679837e+01 2.12 6.452054996e+01 6.452054996e+01 2.14 6.073027979e+01 6.073027979e+01 2.16 5.715306974e+01 5.715306974e+01 2.18 5.377710535e+01 5.377710535e+01 2.20 5.059098036e+01 5.059098036e+01 2.22 4.758397677e+01 4.758397677e+01 2.24 4.474620348e+01 4.474620348e+01 2.26 4.206835235e+01 4.206835235e+01 2.28 3.954164096e+01 3.954164096e+01 2.30 3.715749178e+01 3.715749178e+01 2.32 3.490845841e+01 3.490845841e+01 2.34 3.278724786e+01 3.278724786e+01 2.36 3.078686609e+01 3.078686609e+01 2.38 2.890068937e+01 2.890068937e+01 2.40 2.712215806e+01 2.712215806e+01 2.42 2.544567814e+01 2.544567814e+01 2.44 2.386555992e+01 2.386555992e+01 2.46 2.237639625e+01 2.237639625e+01 2.48 2.097305186e+01 2.097305186e+01 2.50 1.965030982e+01 1.965030982e+01 2.52 1.840354950e+01 1.840354950e+01 2.54 1.722869540e+01 1.722869540e+01 2.56 1.612179000e+01 1.612179000e+01 2.58 1.507888215e+01 1.507888215e+01 2.60 1.409619250e+01 1.409619250e+01 2.62 1.317015729e+01 1.317015729e+01 2.64 1.229736272e+01 1.229736272e+01 2.66 1.147473967e+01 1.147473967e+01 2.68 1.069932396e+01 1.069932396e+01 2.70 9.968335215e+00 9.968335215e+00 2.72 9.279149918e+00 9.279149918e+00 2.74 8.629351069e+00 8.629351069e+00 2.76 8.016658115e+00 8.016658115e+00 2.78 7.438935758e+00 7.438935758e+00 2.80 6.894177887e+00 6.894177887e+00 2.82 6.380462802e+00 6.380462802e+00 2.84 5.896136937e+00 5.896136937e+00 2.86 5.439565684e+00 5.439565684e+00 2.88 5.009219740e+00 5.009219740e+00 2.90 4.603666730e+00 4.603666730e+00 2.92 4.221563253e+00 4.221563253e+00 2.94 3.861647407e+00 3.861647407e+00 2.96 3.522731854e+00 3.522731854e+00 2.98 3.203697468e+00 3.203697468e+00 3.00 2.903487581e+00 2.903487581e+00 3.02 2.621102846e+00 2.621102846e+00 3.04 2.355596702e+00 2.355596702e+00 3.06 2.106071412e+00 2.106071412e+00 3.08 1.871645558e+00 1.871645558e+00 3.10 1.651500232e+00 1.651500232e+00 3.12 1.444923235e+00 1.444923235e+00 3.14 1.251178331e+00 1.251178331e+00 3.16 1.069566304e+00 1.069566304e+00 3.18 8.994232901e-01 8.994232901e-01 3.20 7.401193423e-01 7.401193423e-01 3.22 5.910571367e-01 5.910571367e-01 3.24 4.516221956e-01 4.516221956e-01 3.26 3.212919862e-01 3.212919862e-01 3.28 1.993686669e-01 1.993686669e-01 3.30 8.556731801e-02 8.556731801e-02 3.32 -2.047281698e-02 -2.047281698e-02 3.34 -1.193063219e-01 -1.193063219e-01 3.36 -2.111593305e-01 -2.111593305e-01 3.38 -2.964295708e-01 -2.964295708e-01 3.40 -3.754886346e-01 -3.754886346e-01 3.42 -4.486837835e-01 -4.486837835e-01 3.44 -5.163397010e-01 -5.163397010e-01 3.46 -5.787601775e-01 -5.787601775e-01 3.48 -6.362297200e-01 -6.362297200e-01 3.50 -6.890150767e-01 -6.890150767e-01 3.52 -7.373666711e-01 -7.373666711e-01 3.54 -7.815199408e-01 -7.815199408e-01 3.56 -8.216965789e-01 -8.216965789e-01 3.58 -8.581056767e-01 -8.581056767e-01 3.60 -8.909447691e-01 -8.909447691e-01 3.62 -9.204007863e-01 -9.204007863e-01 3.64 -9.466509142e-01 -9.466509142e-01 3.66 -9.698633701e-01 -9.698633701e-01 3.68 -9.901980982e-01 -9.901980982e-01 3.70 -1.007807392e+00 -1.007807392e+00 3.72 -1.022917039e+00 -1.022917039e+00 3.74 -1.035588917e+00 -1.035588917e+00 3.76 -1.045934525e+00 -1.045934525e+00 3.78 -1.054083230e+00 -1.054083230e+00 3.80 -1.060158619e+00 -1.060158619e+00 3.82 -1.064278853e+00 -1.064278853e+00 3.84 -1.066584459e+00 -1.066584459e+00 3.86 -1.067152036e+00 -1.067152036e+00 3.88 -1.066082658e+00 -1.066082658e+00 3.90 -1.063477134e+00 -1.063477134e+00 3.92 -1.059431877e+00 -1.059431877e+00 3.94 -1.054039143e+00 -1.054039143e+00 3.96 -1.047409893e+00 -1.047409893e+00 3.98 -1.039698963e+00 -1.039698963e+00 4.00 -1.030871390e+00 -1.030871390e+00 4.02 -1.021008425e+00 -1.021008425e+00 4.04 -1.010187573e+00 -1.010187573e+00 4.06 -9.984827830e-01 -9.984827830e-01 4.08 -9.859646085e-01 -9.859646085e-01 4.10 -9.727003675e-01 -9.727003675e-01 4.12 -9.587542810e-01 -9.587542810e-01 4.14 -9.441876019e-01 -9.441876019e-01 4.16 -9.290587333e-01 -9.290587333e-01 4.18 -9.134233364e-01 -9.134233364e-01 4.20 -8.973344306e-01 -8.973344306e-01 4.22 -8.808424862e-01 -8.808424862e-01 4.24 -8.639955101e-01 -8.639955101e-01 4.26 -8.468391277e-01 -8.468391277e-01 4.28 -8.294166594e-01 -8.294166594e-01 4.30 -8.117691947e-01 -8.117691947e-01 4.32 -7.939356636e-01 -7.939356636e-01 4.34 -7.759529065e-01 -7.759529065e-01 4.36 -7.578557428e-01 -7.578557428e-01 4.38 -7.396770395e-01 -7.396770395e-01 4.40 -7.214477795e-01 -7.214477795e-01 4.42 -7.031971301e-01 -7.031971301e-01 4.44 -6.849525124e-01 -6.849525124e-01 4.46 -6.667396709e-01 -6.667396709e-01 4.48 -6.485827439e-01 -6.485827439e-01 4.50 -6.305043345e-01 -6.305043345e-01 4.52 -6.125255820e-01 -6.125255820e-01 4.54 -5.946662332e-01 -5.946662332e-01 4.56 -5.769447139e-01 -5.769447139e-01 4.58 -5.593781996e-01 -5.593781996e-01 4.60 -5.419826851e-01 -5.419826851e-01 4.62 -5.247730536e-01 -5.247730536e-01 4.64 -5.077631432e-01 -5.077631432e-01 4.66 -4.909658114e-01 -4.909658114e-01 4.68 -4.743929976e-01 -4.743929976e-01 4.70 -4.580557817e-01 -4.580557817e-01 4.72 -4.419644400e-01 -4.419644400e-01 4.74 -4.261284973e-01 -4.261284973e-01 4.76 -4.105567749e-01 -4.105567749e-01 4.78 -3.952574346e-01 -3.952574346e-01 4.80 -3.802380185e-01 -3.802380185e-01 4.82 -3.655054839e-01 -3.655054839e-01 4.84 -3.510662347e-01 -3.510662347e-01 4.86 -3.369261476e-01 -3.369261476e-01 4.88 -3.230905941e-01 -3.230905941e-01 4.90 -3.095644592e-01 -3.095644592e-01 4.92 -2.963521553e-01 -2.963521553e-01 4.94 -2.834576329e-01 -2.834576329e-01 4.96 -2.708843880e-01 -2.708843880e-01 4.98 -2.586354668e-01 -2.586354668e-01 5.00 -2.467134673e-01 -2.467134673e-01 5.02 -2.351205394e-01 -2.351205394e-01 5.04 -2.238583833e-01 -2.238583833e-01 5.06 -2.129282459e-01 -2.129282459e-01 5.08 -2.023309174e-01 -2.023309174e-01 5.10 -1.920667272e-01 -1.920667272e-01 5.12 -1.821355396e-01 -1.821355396e-01 5.14 -1.725367502e-01 -1.725367502e-01 5.16 -1.632692833e-01 -1.632692833e-01 5.18 -1.543315900e-01 -1.543315900e-01 5.20 -1.457216487e-01 -1.457216487e-01 5.22 -1.374369660e-01 -1.374369660e-01 5.24 -1.294745809e-01 -1.294745809e-01 5.26 -1.218310705e-01 -1.218310705e-01 5.28 -1.145025577e-01 -1.145025577e-01 5.30 -1.074847221e-01 -1.074847221e-01 5.32 -1.007728197e-01 -1.007728197e-01 5.34 -9.439227407e-02 -9.439227407e-02 5.36 -8.830594946e-02 -8.830594946e-02 5.38 -8.250370107e-02 -8.250370107e-02 5.40 -7.697992594e-02 -7.697992594e-02 5.42 -7.172860840e-02 -7.172860840e-02 5.44 -6.674335318e-02 -6.674335318e-02 5.46 -6.201741969e-02 -6.201741969e-02 5.48 -5.754375708e-02 -5.754375708e-02 5.50 -5.331503999e-02 -5.331503999e-02 5.52 -4.932370466e-02 -4.932370466e-02 5.54 -4.556198504e-02 -4.556198504e-02 5.56 -4.202194894e-02 -4.202194894e-02 5.58 -3.869553360e-02 -3.869553360e-02 5.60 -3.558525114e-02 -3.558525114e-02 5.62 -3.270376415e-02 -3.270376415e-02 5.64 -3.000520626e-02 -3.000520626e-02 5.66 -2.748201735e-02 -2.748201735e-02 5.68 -2.512660647e-02 -2.512660647e-02 5.70 -2.293138548e-02 -2.293138548e-02 5.72 -2.088880078e-02 -2.088880078e-02 5.74 -1.899136303e-02 -1.899136303e-02 5.76 -1.723167470e-02 -1.723167470e-02 5.78 -1.560245543e-02 -1.560245543e-02 5.80 -1.409656513e-02 -1.409656513e-02 5.82 -1.270702472e-02 -1.270702472e-02 5.84 -1.142703460e-02 -1.142703460e-02 5.86 -1.024999081e-02 -1.024999081e-02 5.88 -9.169498942e-03 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