# 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 = ClK2Na # 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 1.370546037e+05 1.370546037e+05 1.30 1.127180485e+05 1.127180485e+05 1.32 9.297550444e+04 9.297550444e+04 1.34 7.690968351e+04 7.690968351e+04 1.36 6.379576304e+04 6.379576304e+04 1.38 5.305980712e+04 5.305980712e+04 1.40 4.424542792e+04 4.424542792e+04 1.42 3.698844459e+04 3.698844459e+04 1.44 3.099784397e+04 3.099784397e+04 1.46 2.603946023e+04 2.603946023e+04 1.48 2.192491553e+04 2.192491553e+04 1.50 1.850226165e+04 1.850226165e+04 1.52 1.564812181e+04 1.564812181e+04 1.54 1.326248806e+04 1.326248806e+04 1.56 1.126400921e+04 1.126400921e+04 1.58 9.586007183e+03 9.586007183e+03 1.60 8.174042878e+03 8.174042878e+03 1.62 6.983518452e+03 6.983518452e+03 1.64 5.977614723e+03 5.977614723e+03 1.66 5.125923719e+03 5.125923719e+03 1.68 4.403395070e+03 4.403395070e+03 1.70 3.789281452e+03 3.789281452e+03 1.72 3.266384248e+03 3.266384248e+03 1.74 2.820290762e+03 2.820290762e+03 1.76 2.439051081e+03 2.439051081e+03 1.78 2.112665238e+03 2.112665238e+03 1.80 1.832768163e+03 1.832768163e+03 1.82 1.592346845e+03 1.592346845e+03 1.84 1.385496259e+03 1.385496259e+03 1.86 1.207242374e+03 1.207242374e+03 1.88 1.053390828e+03 1.053390828e+03 1.90 9.203992009e+02 9.203992009e+02 1.92 8.052805716e+02 8.052805716e+02 1.94 7.054958109e+02 7.054958109e+02 1.96 6.188575175e+02 6.188575175e+02 1.98 5.435284166e+02 5.435284166e+02 2.00 4.779452647e+02 4.779452647e+02 2.02 4.207679591e+02 4.207679591e+02 2.04 3.708511319e+02 3.708511319e+02 2.06 3.272171595e+02 3.272171595e+02 2.08 2.890374327e+02 2.890374327e+02 2.10 2.555748686e+02 2.555748686e+02 2.12 2.262095342e+02 2.262095342e+02 2.14 2.004079934e+02 2.004079934e+02 2.16 1.777102385e+02 1.777102385e+02 2.18 1.577184585e+02 1.577184585e+02 2.20 1.400905690e+02 1.400905690e+02 2.22 1.245307409e+02 1.245307409e+02 2.24 1.107784568e+02 1.107784568e+02 2.26 9.861314865e+01 9.861314865e+01 2.28 8.783674418e+01 8.783674418e+01 2.30 7.828041515e+01 7.828041515e+01 2.32 6.979742194e+01 6.979742194e+01 2.34 6.225865526e+01 6.225865526e+01 2.36 5.555286196e+01 5.555286196e+01 2.38 4.958220461e+01 4.958220461e+01 2.40 4.426097434e+01 4.426097434e+01 2.42 3.951394149e+01 3.951394149e+01 2.44 3.527530466e+01 3.527530466e+01 2.46 3.148723119e+01 3.148723119e+01 2.48 2.809932770e+01 2.809932770e+01 2.50 2.506905392e+01 2.506905392e+01 2.52 2.235471797e+01 2.235471797e+01 2.54 1.992137012e+01 1.992137012e+01 2.56 1.773850061e+01 1.773850061e+01 2.58 1.577912779e+01 1.577912779e+01 2.60 1.401938268e+01 1.401938268e+01 2.62 1.243809093e+01 1.243809093e+01 2.64 1.101656623e+01 1.101656623e+01 2.66 9.738157834e+00 9.738157834e+00 2.68 8.588261153e+00 8.588261153e+00 2.70 7.553266353e+00 7.553266353e+00 2.72 6.621628451e+00 6.621628451e+00 2.74 5.782781962e+00 5.782781962e+00 2.76 5.027406717e+00 5.027406717e+00 2.78 4.347331653e+00 4.347331653e+00 2.80 3.735036296e+00 3.735036296e+00 2.82 3.183746562e+00 3.183746562e+00 2.84 2.687792620e+00 2.687792620e+00 2.86 2.241076878e+00 2.241076878e+00 2.88 1.839077273e+00 1.839077273e+00 2.90 1.477467517e+00 1.477467517e+00 2.92 1.152321408e+00 1.152321408e+00 2.94 8.601145423e-01 8.601145423e-01 2.96 5.977368029e-01 5.977368029e-01 2.98 3.622924957e-01 3.622924957e-01 3.00 1.512096232e-01 1.512096232e-01 3.02 -3.779846712e-02 -3.779846712e-02 3.04 -2.067855848e-01 -2.067855848e-01 3.06 -3.576219440e-01 -3.576219440e-01 3.08 -4.919864593e-01 -4.919864593e-01 3.10 -6.113169508e-01 -6.113169508e-01 3.12 -7.169739829e-01 -7.169739829e-01 3.14 -8.101767703e-01 -8.101767703e-01 3.16 -8.920175967e-01 -8.920175967e-01 3.18 -9.634971793e-01 -9.634971793e-01 3.20 -1.025525195e+00 -1.025525195e+00 3.22 -1.078930992e+00 -1.078930992e+00 3.24 -1.124473760e+00 -1.124473760e+00 3.26 -1.162851008e+00 -1.162851008e+00 3.28 -1.194693017e+00 -1.194693017e+00 3.30 -1.220605130e+00 -1.220605130e+00 3.32 -1.241143925e+00 -1.241143925e+00 3.34 -1.256822379e+00 -1.256822379e+00 3.36 -1.268118866e+00 -1.268118866e+00 3.38 -1.275460459e+00 -1.275460459e+00 3.40 -1.279265604e+00 -1.279265604e+00 3.42 -1.279953049e+00 -1.279953049e+00 3.44 -1.277888186e+00 -1.277888186e+00 3.46 -1.273401021e+00 -1.273401021e+00 3.48 -1.266803064e+00 -1.266803064e+00 3.50 -1.258381748e+00 -1.258381748e+00 3.52 -1.248400857e+00 -1.248400857e+00 3.54 -1.237335879e+00 -1.237335879e+00 3.56 -1.225240323e+00 -1.225240323e+00 3.58 -1.212165470e+00 -1.212165470e+00 3.60 -1.198299223e+00 -1.198299223e+00 3.62 -1.183806562e+00 -1.183806562e+00 3.64 -1.168830826e+00 -1.168830826e+00 3.66 -1.153495118e+00 -1.153495118e+00 3.68 -1.137903815e+00 -1.137903815e+00 3.70 -1.122144158e+00 -1.122144158e+00 3.72 -1.106287905e+00 -1.106287905e+00 3.74 -1.090392993e+00 -1.090392993e+00 3.76 -1.074505208e+00 -1.074505208e+00 3.78 -1.058659808e+00 -1.058659808e+00 3.80 -1.042883084e+00 -1.042883084e+00 3.82 -1.027196715e+00 -1.027196715e+00 3.84 -1.011610434e+00 -1.011610434e+00 3.86 -9.961315033e-01 -9.961315033e-01 3.88 -9.807639431e-01 -9.807639431e-01 3.90 -9.655089404e-01 -9.655089404e-01 3.92 -9.503656720e-01 -9.503656720e-01 3.94 -9.353319339e-01 -9.353319339e-01 3.96 -9.204160431e-01 -9.204160431e-01 3.98 -9.056501030e-01 -9.056501030e-01 4.00 -8.909724969e-01 -8.909724969e-01 4.02 -8.763821098e-01 -8.763821098e-01 4.04 -8.621092386e-01 -8.621092386e-01 4.06 -8.479027148e-01 -8.479027148e-01 4.08 -8.337329953e-01 -8.337329953e-01 4.10 -8.196094259e-01 -8.196094259e-01 4.12 -8.055402759e-01 -8.055402759e-01 4.14 -7.915328722e-01 -7.915328722e-01 4.16 -7.775937114e-01 -7.775937114e-01 4.18 -7.637285537e-01 -7.637285537e-01 4.20 -7.499425006e-01 -7.499425006e-01 4.22 -7.362398133e-01 -7.362398133e-01 4.24 -7.227861779e-01 -7.227861779e-01 4.26 -7.094068701e-01 -7.094068701e-01 4.28 -6.960990373e-01 -6.960990373e-01 4.30 -6.828680775e-01 -6.828680775e-01 4.32 -6.697321845e-01 -6.697321845e-01 4.34 -6.567793658e-01 -6.567793658e-01 4.36 -6.438936000e-01 -6.438936000e-01 4.38 -6.310813021e-01 -6.310813021e-01 4.40 -6.183479464e-01 -6.183479464e-01 4.42 -6.056981540e-01 -6.056981540e-01 4.44 -5.931358626e-01 -5.931358626e-01 4.46 -5.806642745e-01 -5.806642745e-01 4.48 -5.682859111e-01 -5.682859111e-01 4.50 -5.560029022e-01 -5.560029022e-01 4.52 -5.438169668e-01 -5.438169668e-01 4.54 -5.317294896e-01 -5.317294896e-01 4.56 -5.197414658e-01 -5.197414658e-01 4.58 -5.078539658e-01 -5.078539658e-01 4.60 -4.960677788e-01 -4.960677788e-01 4.62 -4.843831986e-01 -4.843831986e-01 4.64 -4.727974501e-01 -4.727974501e-01 4.66 -4.613156817e-01 -4.613156817e-01 4.68 -4.499385931e-01 -4.499385931e-01 4.70 -4.386669812e-01 -4.386669812e-01 4.72 -4.275017691e-01 -4.275017691e-01 4.74 -4.164440294e-01 -4.164440294e-01 4.76 -4.054950028e-01 -4.054950028e-01 4.78 -3.946561112e-01 -3.946561112e-01 4.80 -3.839289665e-01 -3.839289665e-01 4.82 -3.733153706e-01 -3.733153706e-01 4.84 -3.628171839e-01 -3.628171839e-01 4.86 -3.524367562e-01 -3.524367562e-01 4.88 -3.421764566e-01 -3.421764566e-01 4.90 -3.320388247e-01 -3.320388247e-01 4.92 -3.220265565e-01 -3.220265565e-01 4.94 -3.121424878e-01 -3.121424878e-01 4.96 -3.023895754e-01 -3.023895754e-01 4.98 -2.927708759e-01 -2.927708759e-01 5.00 -2.832895243e-01 -2.832895243e-01 5.02 -2.739487103e-01 -2.739487103e-01 5.04 -2.647516543e-01 -2.647516543e-01 5.06 -2.557015834e-01 -2.557015834e-01 5.08 -2.468017064e-01 -2.468017064e-01 5.10 -2.380551901e-01 -2.380551901e-01 5.12 -2.294651351e-01 -2.294651351e-01 5.14 -2.210345530e-01 -2.210345530e-01 5.16 -2.127663440e-01 -2.127663440e-01 5.18 -2.046632763e-01 -2.046632763e-01 5.20 -1.967279660e-01 -1.967279660e-01 5.22 -1.889628591e-01 -1.889628591e-01 5.24 -1.813702147e-01 -1.813702147e-01 5.26 -1.739520899e-01 -1.739520899e-01 5.28 -1.667103264e-01 -1.667103264e-01 5.30 -1.596465387e-01 -1.596465387e-01 5.32 -1.527621044e-01 -1.527621044e-01 5.34 -1.460581559e-01 -1.460581559e-01 5.36 -1.395355737e-01 -1.395355737e-01 5.38 -1.331949818e-01 -1.331949818e-01 5.40 -1.270368934e-01 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-2.679050870e-02 -2.679050870e-02 5.94 -2.485585490e-02 -2.485585490e-02 5.96 -2.303031325e-02 -2.303031325e-02 5.98 -2.130983116e-02 -2.130983116e-02 6.00 -1.969036059e-02 -1.969036059e-02