# 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 = KLi2Rb # 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 7.983263954e+02 7.983263954e+02 1.22 nan nan 1.24 7.048892558e+02 7.048892558e+02 1.26 6.628686069e+02 6.628686069e+02 1.28 6.236512447e+02 6.236512447e+02 1.30 5.870196459e+02 5.870196459e+02 1.32 5.527759391e+02 5.527759391e+02 1.34 5.207407231e+02 5.207407231e+02 1.36 4.907498925e+02 4.907498925e+02 1.38 4.626555603e+02 4.626555603e+02 1.40 4.363231923e+02 4.363231923e+02 1.42 4.116266141e+02 4.116266141e+02 1.44 3.884534184e+02 3.884534184e+02 1.46 3.666990173e+02 3.666990173e+02 1.48 3.462665453e+02 3.462665453e+02 1.50 3.270655419e+02 3.270655419e+02 1.52 3.090128280e+02 3.090128280e+02 1.54 2.920335818e+02 2.920335818e+02 1.56 2.760578275e+02 2.760578275e+02 1.58 2.610186678e+02 2.610186678e+02 1.60 2.468525806e+02 2.468525806e+02 1.62 2.335041429e+02 2.335041429e+02 1.64 2.209191174e+02 2.209191174e+02 1.66 2.090495985e+02 2.090495985e+02 1.68 1.978495271e+02 1.978495271e+02 1.70 1.872767902e+02 1.872767902e+02 1.72 1.772915136e+02 1.772915136e+02 1.74 1.678568327e+02 1.678568327e+02 1.76 1.589386180e+02 1.589386180e+02 1.78 1.505060103e+02 1.505060103e+02 1.80 1.425305807e+02 1.425305807e+02 1.82 1.349853093e+02 1.349853093e+02 1.84 1.278448909e+02 1.278448909e+02 1.86 1.210857794e+02 1.210857794e+02 1.88 1.146862247e+02 1.146862247e+02 1.90 1.086259809e+02 1.086259809e+02 1.92 1.028865330e+02 1.028865330e+02 1.94 9.744927715e+01 9.744927715e+01 1.96 9.229879644e+01 9.229879644e+01 1.98 8.741868498e+01 8.741868498e+01 2.00 8.279554673e+01 8.279554673e+01 2.02 7.841510366e+01 7.841510366e+01 2.04 7.426428484e+01 7.426428484e+01 2.06 7.033062535e+01 7.033062535e+01 2.08 6.660208264e+01 6.660208264e+01 2.10 6.306725616e+01 6.306725616e+01 2.12 5.971605954e+01 5.971605954e+01 2.14 5.653832322e+01 5.653832322e+01 2.16 5.352396842e+01 5.352396842e+01 2.18 5.066468717e+01 5.066468717e+01 2.20 4.795150460e+01 4.795150460e+01 2.22 4.537708617e+01 4.537708617e+01 2.24 4.293355993e+01 4.293355993e+01 2.26 4.061402833e+01 4.061402833e+01 2.28 3.841235416e+01 3.841235416e+01 2.30 3.632231414e+01 3.632231414e+01 2.32 3.433809609e+01 3.433809609e+01 2.34 3.245428589e+01 3.245428589e+01 2.36 3.066530840e+01 3.066530840e+01 2.38 2.896705543e+01 2.896705543e+01 2.40 2.735516388e+01 2.735516388e+01 2.42 2.582544924e+01 2.582544924e+01 2.44 2.437397476e+01 2.437397476e+01 2.46 2.299702370e+01 2.299702370e+01 2.48 2.169107423e+01 2.169107423e+01 2.50 2.045270448e+01 2.045270448e+01 2.52 1.927870473e+01 1.927870473e+01 2.54 1.816615550e+01 1.816615550e+01 2.56 1.711210560e+01 1.711210560e+01 2.58 1.611371868e+01 1.611371868e+01 2.60 1.516814946e+01 1.516814946e+01 2.62 1.427243457e+01 1.427243457e+01 2.64 1.342446967e+01 1.342446967e+01 2.66 1.262191670e+01 1.262191670e+01 2.68 1.186207548e+01 1.186207548e+01 2.70 1.114313458e+01 1.114313458e+01 2.72 1.046284459e+01 1.046284459e+01 2.74 9.819055208e+00 9.819055208e+00 2.76 9.209713657e+00 9.209713657e+00 2.78 8.632863539e+00 8.632863539e+00 2.80 8.086345567e+00 8.086345567e+00 2.82 7.568721327e+00 7.568721327e+00 2.84 7.078376734e+00 7.078376734e+00 2.86 6.613711285e+00 6.613711285e+00 2.88 6.173221276e+00 6.173221276e+00 2.90 5.755497419e+00 5.755497419e+00 2.92 5.359222170e+00 5.359222170e+00 2.94 4.983166742e+00 4.983166742e+00 2.96 4.626187800e+00 4.626187800e+00 2.98 4.287223817e+00 4.287223817e+00 3.00 3.965291134e+00 3.965291134e+00 3.02 3.659479735e+00 3.659479735e+00 3.04 3.368821482e+00 3.368821482e+00 3.06 3.092650332e+00 3.092650332e+00 3.08 2.830278763e+00 2.830278763e+00 3.10 2.581068857e+00 2.581068857e+00 3.12 2.344401934e+00 2.344401934e+00 3.14 2.119705976e+00 2.119705976e+00 3.16 1.906450807e+00 1.906450807e+00 3.18 1.704124176e+00 1.704124176e+00 3.20 1.512266542e+00 1.512266542e+00 3.22 1.330476003e+00 1.330476003e+00 3.24 1.158343877e+00 1.158343877e+00 3.26 9.954835794e-01 9.954835794e-01 3.28 8.415275156e-01 8.415275156e-01 3.30 6.961243540e-01 6.961243540e-01 3.32 5.589366699e-01 5.589366699e-01 3.34 4.296389520e-01 4.296389520e-01 3.36 3.079159527e-01 3.079159527e-01 3.38 1.934613598e-01 1.934613598e-01 3.40 8.597676277e-02 8.597676277e-02 3.42 -1.482829409e-02 -1.482829409e-02 3.44 -1.095766310e-01 -1.095766310e-01 3.46 -1.981415462e-01 -1.981415462e-01 3.48 -2.807983270e-01 -2.807983270e-01 3.50 -3.579810271e-01 -3.579810271e-01 3.52 -4.299830239e-01 -4.299830239e-01 3.54 -4.968101330e-01 -4.968101330e-01 3.56 -5.587310752e-01 -5.587310752e-01 3.58 -6.160043003e-01 -6.160043003e-01 3.60 -6.689097705e-01 -6.689097705e-01 3.62 -7.177116160e-01 -7.177116160e-01 3.64 -7.625597200e-01 -7.625597200e-01 3.66 -8.036773536e-01 -8.036773536e-01 3.68 -8.412775715e-01 -8.412775715e-01 3.70 -8.755634159e-01 -8.755634159e-01 3.72 -9.068893023e-01 -9.068893023e-01 3.74 -9.352854282e-01 -9.352854282e-01 3.76 -9.608841738e-01 -9.608841738e-01 3.78 -9.838560470e-01 -9.838560470e-01 3.80 -1.004361930e+00 -1.004361930e+00 3.82 -1.022553420e+00 -1.022553420e+00 3.84 -1.038573182e+00 -1.038573182e+00 3.86 -1.052555312e+00 -1.052555312e+00 3.88 -1.064625707e+00 -1.064625707e+00 3.90 -1.074902447e+00 -1.074902447e+00 3.92 -1.083496173e+00 -1.083496173e+00 3.94 -1.090510481e+00 -1.090510481e+00 3.96 -1.096042298e+00 -1.096042298e+00 3.98 -1.100182270e+00 -1.100182270e+00 4.00 -1.103015132e+00 -1.103015132e+00 4.02 -1.104620079e+00 -1.104620079e+00 4.04 -1.105071118e+00 -1.105071118e+00 4.06 -1.104437411e+00 -1.104437411e+00 4.08 -1.102783601e+00 -1.102783601e+00 4.10 -1.100170125e+00 -1.100170125e+00 4.12 -1.096653502e+00 -1.096653502e+00 4.14 -1.092286616e+00 -1.092286616e+00 4.16 -1.087118965e+00 -1.087118965e+00 4.18 -1.081196906e+00 -1.081196906e+00 4.20 -1.074563873e+00 -1.074563873e+00 4.22 -1.067260584e+00 -1.067260584e+00 4.24 -1.059325227e+00 -1.059325227e+00 4.26 -1.050793639e+00 -1.050793639e+00 4.28 -1.041699464e+00 -1.041699464e+00 4.30 -1.032074305e+00 -1.032074305e+00 4.32 -1.021954608e+00 -1.021954608e+00 4.34 -1.011410263e+00 -1.011410263e+00 4.36 -1.000407808e+00 -1.000407808e+00 4.38 -9.889737247e-01 -9.889737247e-01 4.40 -9.771328506e-01 -9.771328506e-01 4.42 -9.649085057e-01 -9.649085057e-01 4.44 -9.523226198e-01 -9.523226198e-01 4.46 -9.393958573e-01 -9.393958573e-01 4.48 -9.261477375e-01 -9.261477375e-01 4.50 -9.126439784e-01 -9.126439784e-01 4.52 -8.988622023e-01 -8.988622023e-01 4.54 -8.848007204e-01 -8.848007204e-01 4.56 -8.704774182e-01 -8.704774182e-01 4.58 -8.559093402e-01 -8.559093402e-01 4.60 -8.411128159e-01 -8.411128159e-01 4.62 -8.261035795e-01 -8.261035795e-01 4.64 -8.108968826e-01 -8.108968826e-01 4.66 -7.955076007e-01 -7.955076007e-01 4.68 -7.799503305e-01 -7.799503305e-01 4.70 -7.642394804e-01 -7.642394804e-01 4.72 -7.483893507e-01 -7.483893507e-01 4.74 -7.324142064e-01 -7.324142064e-01 4.76 -7.163283391e-01 -7.163283391e-01 4.78 -7.001461210e-01 -7.001461210e-01 4.80 -6.838820475e-01 -6.838820475e-01 4.82 -6.675507720e-01 -6.675507720e-01 4.84 -6.511671300e-01 -6.511671300e-01 4.86 -6.347461541e-01 -6.347461541e-01 4.88 -6.183030799e-01 -6.183030799e-01 4.90 -6.018533434e-01 -6.018533434e-01 4.92 -5.854125695e-01 -5.854125695e-01 4.94 -5.689965532e-01 -5.689965532e-01 4.96 -5.526212328e-01 -5.526212328e-01 4.98 -5.363026566e-01 -5.363026566e-01 5.00 -5.200569440e-01 -5.200569440e-01 5.02 -5.039002405e-01 -5.039002405e-01 5.04 -4.878486682e-01 -4.878486682e-01 5.06 -4.719182728e-01 -4.719182728e-01 5.08 -4.561249674e-01 -4.561249674e-01 5.10 -4.404844731e-01 -4.404844731e-01 5.12 -4.250122595e-01 -4.250122595e-01 5.14 -4.097234834e-01 -4.097234834e-01 5.16 -3.946329277e-01 -3.946329277e-01 5.18 -3.797549413e-01 -3.797549413e-01 5.20 -3.651033799e-01 -3.651033799e-01 5.22 -3.506915496e-01 -3.506915496e-01 5.24 -3.365376656e-01 -3.365376656e-01 5.26 -3.227149112e-01 -3.227149112e-01 5.28 -3.091578584e-01 -3.091578584e-01 5.30 -2.958782274e-01 -2.958782274e-01 5.32 -2.828868533e-01 -2.828868533e-01 5.34 -2.701936570e-01 -2.701936570e-01 5.36 -2.578076235e-01 -2.578076235e-01 5.38 -2.457367862e-01 -2.457367862e-01 5.40 -2.339882152e-01 -2.339882152e-01 5.42 -2.225680112e-01 -2.225680112e-01 5.44 -2.114813050e-01 -2.114813050e-01 5.46 -2.007322611e-01 -2.007322611e-01 5.48 -1.903240870e-01 -1.903240870e-01 5.50 -1.802590470e-01 -1.802590470e-01 5.52 -1.705384808e-01 -1.705384808e-01 5.54 -1.611628258e-01 -1.611628258e-01 5.56 -1.521316441e-01 -1.521316441e-01 5.58 -1.434436529e-01 -1.434436529e-01 5.60 -1.350967587e-01 -1.350967587e-01 5.62 -1.270880937e-01 -1.270880937e-01 5.64 -1.194140561e-01 -1.194140561e-01 5.66 -1.120703516e-01 -1.120703516e-01 5.68 -1.050520376e-01 -1.050520376e-01 5.70 -9.835356872e-02 -9.835356872e-02 5.72 -9.196884337e-02 -9.196884337e-02 5.74 -8.589125157e-02 -8.589125157e-02 5.76 -8.011372290e-02 -8.011372290e-02 5.78 -7.462877473e-02 -7.462877473e-02 5.80 -6.942856024e-02 -6.942856024e-02 5.82 -6.450491604e-02 -6.450491604e-02 5.84 -5.984940892e-02 -5.984940892e-02 5.86 -5.545338159e-02 -5.545338159e-02 5.88 -5.130799720e-02 -5.130799720e-02 5.90 -4.740428228e-02 -4.740428228e-02 5.92 -4.373316808e-02 -4.373316808e-02 5.94 -4.028552998e-02 -4.028552998e-02 5.96 -3.705222494e-02 -3.705222494e-02 5.98 -3.402412687e-02 -3.402412687e-02 6.00 -3.119215969e-02 -3.119215969e-02