# 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 = BrCl2Id # 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 nan nan 1.26 nan nan 1.28 1.025155688e+03 1.025155688e+03 1.30 9.690605068e+02 9.690605068e+02 1.32 9.165157886e+02 9.165157886e+02 1.34 8.672486812e+02 8.672486812e+02 1.36 8.210107494e+02 8.210107494e+02 1.38 7.775884814e+02 7.775884814e+02 1.40 7.367675129e+02 7.367675129e+02 1.42 6.983682671e+02 6.983682671e+02 1.44 6.622211054e+02 6.622211054e+02 1.46 6.281756880e+02 6.281756880e+02 1.48 5.960902555e+02 5.960902555e+02 1.50 5.658356364e+02 5.658356364e+02 1.52 5.372940445e+02 5.372940445e+02 1.54 5.103526590e+02 5.103526590e+02 1.56 4.849202018e+02 4.849202018e+02 1.58 4.608955773e+02 4.608955773e+02 1.60 4.381903342e+02 4.381903342e+02 1.62 4.167245892e+02 4.167245892e+02 1.64 3.964169501e+02 3.964169501e+02 1.66 3.771935545e+02 3.771935545e+02 1.68 3.589873177e+02 3.589873177e+02 1.70 3.417307396e+02 3.417307396e+02 1.72 3.253653389e+02 3.253653389e+02 1.74 3.098379963e+02 3.098379963e+02 1.76 2.951001945e+02 2.951001945e+02 1.78 2.811047016e+02 2.811047016e+02 1.80 2.678087058e+02 2.678087058e+02 1.82 2.551730769e+02 2.551730769e+02 1.84 2.431644069e+02 2.431644069e+02 1.86 2.317488024e+02 2.317488024e+02 1.88 2.208968979e+02 2.208968979e+02 1.90 2.105792512e+02 2.105792512e+02 1.92 2.007676262e+02 2.007676262e+02 1.94 1.914383068e+02 1.914383068e+02 1.96 1.825658214e+02 1.825658214e+02 1.98 1.741242112e+02 1.741242112e+02 2.00 1.660923186e+02 1.660923186e+02 2.02 1.584483573e+02 1.584483573e+02 2.04 1.511711290e+02 1.511711290e+02 2.06 1.442408350e+02 1.442408350e+02 2.08 1.376418074e+02 1.376418074e+02 2.10 1.313568845e+02 1.313568845e+02 2.12 1.253693561e+02 1.253693561e+02 2.14 1.196639559e+02 1.196639559e+02 2.16 1.142261129e+02 1.142261129e+02 2.18 1.090419991e+02 1.090419991e+02 2.20 1.040984521e+02 1.040984521e+02 2.22 9.938289917e+01 9.938289917e+01 2.24 9.488325402e+01 9.488325402e+01 2.26 9.058648923e+01 9.058648923e+01 2.28 8.648385256e+01 8.648385256e+01 2.30 8.256478351e+01 8.256478351e+01 2.32 7.881892251e+01 7.881892251e+01 2.34 7.523484615e+01 7.523484615e+01 2.36 7.180732871e+01 7.180732871e+01 2.38 6.852826373e+01 6.852826373e+01 2.40 6.539001707e+01 6.539001707e+01 2.42 6.238564297e+01 6.238564297e+01 2.44 5.950861319e+01 5.950861319e+01 2.46 5.675337451e+01 5.675337451e+01 2.48 5.411484344e+01 5.411484344e+01 2.50 5.158822755e+01 5.158822755e+01 2.52 4.916913401e+01 4.916913401e+01 2.54 4.685350884e+01 4.685350884e+01 2.56 4.463630600e+01 4.463630600e+01 2.58 4.251541083e+01 4.251541083e+01 2.60 4.048750478e+01 4.048750478e+01 2.62 3.854937256e+01 3.854937256e+01 2.64 3.669802029e+01 3.669802029e+01 2.66 3.493032402e+01 3.493032402e+01 2.68 3.324268724e+01 3.324268724e+01 2.70 3.163245164e+01 3.163245164e+01 2.72 3.009718848e+01 3.009718848e+01 2.74 2.863392385e+01 2.863392385e+01 2.76 2.723931372e+01 2.723931372e+01 2.78 2.590977238e+01 2.590977238e+01 2.80 2.464403140e+01 2.464403140e+01 2.82 2.343916325e+01 2.343916325e+01 2.84 2.229228408e+01 2.229228408e+01 2.86 2.120029628e+01 2.120029628e+01 2.88 2.016076215e+01 2.016076215e+01 2.90 1.917108484e+01 1.917108484e+01 2.92 1.822865696e+01 1.822865696e+01 2.94 1.733096163e+01 1.733096163e+01 2.96 1.647557739e+01 1.647557739e+01 2.98 1.566015792e+01 1.566015792e+01 3.00 1.488247609e+01 1.488247609e+01 3.02 1.414048340e+01 1.414048340e+01 3.04 1.343218443e+01 1.343218443e+01 3.06 1.275570177e+01 1.275570177e+01 3.08 1.210927758e+01 1.210927758e+01 3.10 1.149127374e+01 1.149127374e+01 3.12 1.090017056e+01 1.090017056e+01 3.14 1.033456398e+01 1.033456398e+01 3.16 9.793161232e+00 9.793161232e+00 3.18 9.274739743e+00 9.274739743e+00 3.20 8.778213362e+00 8.778213362e+00 3.22 8.302638485e+00 8.302638485e+00 3.24 7.847094736e+00 7.847094736e+00 3.26 7.410735805e+00 7.410735805e+00 3.28 6.992779986e+00 6.992779986e+00 3.30 6.592167171e+00 6.592167171e+00 3.32 6.208557130e+00 6.208557130e+00 3.34 5.841394541e+00 5.841394541e+00 3.36 5.490047705e+00 5.490047705e+00 3.38 5.153913826e+00 5.153913826e+00 3.40 4.832413300e+00 4.832413300e+00 3.42 4.524985194e+00 4.524985194e+00 3.44 4.231083914e+00 4.231083914e+00 3.46 3.950176977e+00 3.950176977e+00 3.48 3.681743780e+00 3.681743780e+00 3.50 3.425275225e+00 3.425275225e+00 3.52 3.179798811e+00 3.179798811e+00 3.54 2.945127689e+00 2.945127689e+00 3.56 2.721027317e+00 2.721027317e+00 3.58 2.507081542e+00 2.507081542e+00 3.60 2.302896355e+00 2.302896355e+00 3.62 2.108016566e+00 2.108016566e+00 3.64 1.921498037e+00 1.921498037e+00 3.66 1.743280906e+00 1.743280906e+00 3.68 1.573325370e+00 1.573325370e+00 3.70 1.411233601e+00 1.411233601e+00 3.72 1.256636108e+00 1.256636108e+00 3.74 1.109189732e+00 1.109189732e+00 3.76 9.685755681e-01 9.685755681e-01 3.78 8.344968790e-01 8.344968790e-01 3.80 7.066770495e-01 7.066770495e-01 3.82 5.848576272e-01 5.848576272e-01 3.84 4.687964855e-01 4.687964855e-01 3.86 3.582661344e-01 3.582661344e-01 3.88 2.530521958e-01 2.530521958e-01 3.90 1.529520506e-01 1.529520506e-01 3.92 5.777365779e-02 5.777365779e-02 3.94 -3.266546162e-02 -3.266546162e-02 3.96 -1.185390884e-01 -1.185390884e-01 3.98 -2.000130316e-01 -2.000130316e-01 4.00 -2.772457363e-01 -2.772457363e-01 4.02 -3.503887910e-01 -3.503887910e-01 4.04 -4.200487285e-01 -4.200487285e-01 4.06 -4.858636032e-01 -4.858636032e-01 4.08 -5.479082188e-01 -5.479082188e-01 4.10 -6.063288915e-01 -6.063288915e-01 4.12 -6.612637975e-01 -6.612637975e-01 4.14 -7.128435545e-01 -7.128435545e-01 4.16 -7.611917840e-01 -7.611917840e-01 4.18 -8.064256526e-01 -8.064256526e-01 4.20 -8.486563891e-01 -8.486563891e-01 4.22 -8.880693437e-01 -8.880693437e-01 4.24 -9.246932441e-01 -9.246932441e-01 4.26 -9.585973109e-01 -9.585973109e-01 4.28 -9.898771035e-01 -9.898771035e-01 4.30 -1.018623920e+00 -1.018623920e+00 4.32 -1.044925217e+00 -1.044925217e+00 4.34 -1.068865005e+00 -1.068865005e+00 4.36 -1.090524214e+00 -1.090524214e+00 4.38 -1.109981040e+00 -1.109981040e+00 4.40 -1.127311257e+00 -1.127311257e+00 4.42 -1.142588518e+00 -1.142588518e+00 4.44 -1.155884622e+00 -1.155884622e+00 4.46 -1.167269772e+00 -1.167269772e+00 4.48 -1.176812800e+00 -1.176812800e+00 4.50 -1.184668080e+00 -1.184668080e+00 4.52 -1.190827459e+00 -1.190827459e+00 4.54 -1.195323206e+00 -1.195323206e+00 4.56 -1.198224329e+00 -1.198224329e+00 4.58 -1.199598727e+00 -1.199598727e+00 4.60 -1.199513346e+00 -1.199513346e+00 4.62 -1.198034306e+00 -1.198034306e+00 4.64 -1.195227004e+00 -1.195227004e+00 4.66 -1.191156175e+00 -1.191156175e+00 4.68 -1.185885931e+00 -1.185885931e+00 4.70 -1.179479765e+00 -1.179479765e+00 4.72 -1.172000526e+00 -1.172000526e+00 4.74 -1.163510363e+00 -1.163510363e+00 4.76 -1.154070651e+00 -1.154070651e+00 4.78 -1.143741883e+00 -1.143741883e+00 4.80 -1.132583551e+00 -1.132583551e+00 4.82 -1.120654003e+00 -1.120654003e+00 4.84 -1.108010296e+00 -1.108010296e+00 4.86 -1.094708033e+00 -1.094708033e+00 4.88 -1.080801203e+00 -1.080801203e+00 4.90 -1.066342016e+00 -1.066342016e+00 4.92 -1.051380747e+00 -1.051380747e+00 4.94 -1.035965590e+00 -1.035965590e+00 4.96 -1.020142522e+00 -1.020142522e+00 4.98 -1.003955186e+00 -1.003955186e+00 5.00 -9.874447973e-01 -9.874447973e-01 5.02 -9.706500652e-01 -9.706500652e-01 5.04 -9.536071473e-01 -9.536071473e-01 5.06 -9.363496249e-01 -9.363496249e-01 5.08 -9.189085084e-01 -9.189085084e-01 5.10 -9.013122687e-01 -9.013122687e-01 5.12 -8.835868959e-01 -8.835868959e-01 5.14 -8.657559842e-01 -8.657559842e-01 5.16 -8.478408406e-01 -8.478408406e-01 5.18 -8.298606165e-01 -8.298606165e-01 5.20 -8.118324584e-01 -8.118324584e-01 5.22 -7.937716764e-01 -7.937716764e-01 5.24 -7.756919256e-01 -7.756919256e-01 5.26 -7.576053988e-01 -7.576053988e-01 5.28 -7.395230257e-01 -7.395230257e-01 5.30 -7.214546761e-01 -7.214546761e-01 5.32 -7.034093628e-01 -7.034093628e-01 5.34 -6.853954417e-01 -6.853954417e-01 5.36 -6.674208054e-01 -6.674208054e-01 5.38 -6.494930673e-01 -6.494930673e-01 5.40 -6.316197342e-01 -6.316197342e-01 5.42 -6.138083646e-01 -6.138083646e-01 5.44 -5.960667098e-01 -5.960667098e-01 5.46 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-1.966347691e-01 5.98 -1.851998003e-01 -1.851998003e-01 6.00 -1.741570272e-01 -1.741570272e-01