# 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 = ClF2Id # 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 2024-11-27 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 6.551287486e+02 6.551287486e+02 1.22 nan nan 1.24 5.811673945e+02 5.811673945e+02 1.26 5.478449367e+02 5.478449367e+02 1.28 5.166920962e+02 5.166920962e+02 1.30 4.875470602e+02 4.875470602e+02 1.32 4.602528098e+02 4.602528098e+02 1.34 4.346679478e+02 4.346679478e+02 1.36 4.106682231e+02 4.106682231e+02 1.38 3.881463911e+02 3.881463911e+02 1.40 3.669964544e+02 3.669964544e+02 1.42 3.471265082e+02 3.471265082e+02 1.44 3.284476296e+02 3.284476296e+02 1.46 3.108866612e+02 3.108866612e+02 1.48 2.943661509e+02 2.943661509e+02 1.50 2.788204283e+02 2.788204283e+02 1.52 2.641800924e+02 2.641800924e+02 1.54 2.503845496e+02 2.503845496e+02 1.56 2.373835844e+02 2.373835844e+02 1.58 2.251236907e+02 2.251236907e+02 1.60 2.135557077e+02 2.135557077e+02 1.62 2.026342786e+02 2.026342786e+02 1.64 1.923161643e+02 1.923161643e+02 1.66 1.825636292e+02 1.825636292e+02 1.68 1.733391277e+02 1.733391277e+02 1.70 1.646116769e+02 1.646116769e+02 1.72 1.563500048e+02 1.563500048e+02 1.74 1.485252784e+02 1.485252784e+02 1.76 1.411098749e+02 1.411098749e+02 1.78 1.340789126e+02 1.340789126e+02 1.80 1.274104764e+02 1.274104764e+02 1.82 1.210819176e+02 1.210819176e+02 1.84 1.150748635e+02 1.150748635e+02 1.86 1.093695294e+02 1.093695294e+02 1.88 1.039534526e+02 1.039534526e+02 1.90 9.881100582e+01 9.881100582e+01 1.92 9.392765113e+01 9.392765113e+01 1.94 8.928992939e+01 8.928992939e+01 1.96 8.488444726e+01 8.488444726e+01 1.98 8.069958968e+01 8.069958968e+01 2.00 7.672540212e+01 7.672540212e+01 2.02 7.294918076e+01 7.294918076e+01 2.04 6.936253857e+01 6.936253857e+01 2.06 6.595641561e+01 6.595641561e+01 2.08 6.272114334e+01 6.272114334e+01 2.10 5.964719804e+01 5.964719804e+01 2.12 5.672505995e+01 5.672505995e+01 2.14 5.394746395e+01 5.394746395e+01 2.16 5.130701688e+01 5.130701688e+01 2.18 4.879614151e+01 4.879614151e+01 2.20 4.640743269e+01 4.640743269e+01 2.22 4.413388277e+01 4.413388277e+01 2.24 4.196791380e+01 4.196791380e+01 2.26 3.990434884e+01 3.990434884e+01 2.28 3.793765620e+01 3.793765620e+01 2.30 3.606236877e+01 3.606236877e+01 2.32 3.427343204e+01 3.427343204e+01 2.34 3.256496432e+01 3.256496432e+01 2.36 3.093414280e+01 3.093414280e+01 2.38 2.937749365e+01 2.937749365e+01 2.40 2.789146706e+01 2.789146706e+01 2.42 2.647287832e+01 2.647287832e+01 2.44 2.511886088e+01 2.511886088e+01 2.46 2.382681777e+01 2.382681777e+01 2.48 2.259437363e+01 2.259437363e+01 2.50 2.141926582e+01 2.141926582e+01 2.52 2.029850829e+01 2.029850829e+01 2.54 1.923145125e+01 1.923145125e+01 2.56 1.821610243e+01 1.821610243e+01 2.58 1.725052952e+01 1.725052952e+01 2.60 1.633262724e+01 1.633262724e+01 2.62 1.546047821e+01 1.546047821e+01 2.64 1.463260597e+01 1.463260597e+01 2.66 1.384671287e+01 1.384671287e+01 2.68 1.310114006e+01 1.310114006e+01 2.70 1.239380320e+01 1.239380320e+01 2.72 1.172298568e+01 1.172298568e+01 2.74 1.108740212e+01 1.108740212e+01 2.76 1.048509625e+01 1.048509625e+01 2.78 9.914168622e+00 9.914168622e+00 2.80 9.372779910e+00 9.372779910e+00 2.82 8.859155163e+00 8.859155163e+00 2.84 8.371588735e+00 8.371588735e+00 2.86 7.908307188e+00 7.908307188e+00 2.88 7.467910487e+00 7.467910487e+00 2.90 7.048965719e+00 7.048965719e+00 2.92 6.650083239e+00 6.650083239e+00 2.94 6.269967732e+00 6.269967732e+00 2.96 5.907419802e+00 5.907419802e+00 2.98 5.561336346e+00 5.561336346e+00 3.00 5.230709654e+00 5.230709654e+00 3.02 4.914460889e+00 4.914460889e+00 3.04 4.611929291e+00 4.611929291e+00 3.06 4.322418939e+00 4.322418939e+00 3.08 4.045260745e+00 4.045260745e+00 3.10 3.779860429e+00 3.779860429e+00 3.12 3.525691193e+00 3.525691193e+00 3.14 3.282285986e+00 3.282285986e+00 3.16 3.049229562e+00 3.049229562e+00 3.18 2.826115102e+00 2.826115102e+00 3.20 2.612609680e+00 2.612609680e+00 3.22 2.408461024e+00 2.408461024e+00 3.24 2.213380180e+00 2.213380180e+00 3.26 2.027095481e+00 2.027095481e+00 3.28 1.849347184e+00 1.849347184e+00 3.30 1.679200336e+00 1.679200336e+00 3.32 1.517094917e+00 1.517094917e+00 3.34 1.362954233e+00 1.362954233e+00 3.36 1.216492967e+00 1.216492967e+00 3.38 1.077430538e+00 1.077430538e+00 3.40 9.454897516e-01 9.454897516e-01 3.42 8.203960682e-01 8.203960682e-01 3.44 7.018774004e-01 7.018774004e-01 3.46 5.896643380e-01 5.896643380e-01 3.48 4.833906794e-01 4.833906794e-01 3.50 3.822314823e-01 3.822314823e-01 3.52 2.867426154e-01 2.867426154e-01 3.54 1.966858115e-01 1.966858115e-01 3.56 1.117817271e-01 1.117817271e-01 3.58 3.176482124e-02 3.176482124e-02 3.60 -4.361685519e-02 -4.361685519e-02 3.62 -1.146019525e-01 -1.146019525e-01 3.64 -1.814161985e-01 -1.814161985e-01 3.66 -2.442728512e-01 -2.442728512e-01 3.68 -3.033778141e-01 -3.033778141e-01 3.70 -3.591683762e-01 -3.591683762e-01 3.72 -4.115190584e-01 -4.115190584e-01 3.74 -4.606069848e-01 -4.606069848e-01 3.76 -5.065994205e-01 -5.065994205e-01 3.78 -5.496535757e-01 -5.496535757e-01 3.80 -5.899173207e-01 -5.899173207e-01 3.82 -6.275298611e-01 -6.275298611e-01 3.84 -6.626223640e-01 -6.626223640e-01 3.86 -6.953185301e-01 -6.953185301e-01 3.88 -7.257351115e-01 -7.257351115e-01 3.90 -7.539823751e-01 -7.539823751e-01 3.92 -7.801645161e-01 -7.801645161e-01 3.94 -8.043800283e-01 -8.043800283e-01 3.96 -8.267220362e-01 -8.267220362e-01 3.98 -8.472785966e-01 -8.472785966e-01 4.00 -8.661329759e-01 -8.661329759e-01 4.02 -8.833639096e-01 -8.833639096e-01 4.04 -8.992765348e-01 -8.992765348e-01 4.06 -9.136907333e-01 -9.136907333e-01 4.08 -9.266438164e-01 -9.266438164e-01 4.10 -9.382079860e-01 -9.382079860e-01 4.12 -9.484505943e-01 -9.484505943e-01 4.14 -9.574345177e-01 -9.574345177e-01 4.16 -9.652185164e-01 -9.652185164e-01 4.18 -9.718575722e-01 -9.718575722e-01 4.20 -9.774032012e-01 -9.774032012e-01 4.22 -9.819037384e-01 -9.819037384e-01 4.24 -9.854045898e-01 -9.854045898e-01 4.26 -9.879484555e-01 -9.879484555e-01 4.28 -9.895755200e-01 -9.895755200e-01 4.30 -9.903236154e-01 -9.903236154e-01 4.32 -9.902283566e-01 -9.902283566e-01 4.34 -9.893232551e-01 -9.893232551e-01 4.36 -9.876398130e-01 -9.876398130e-01 4.38 -9.852076026e-01 -9.852076026e-01 4.40 -9.820543366e-01 -9.820543366e-01 4.42 -9.782059317e-01 -9.782059317e-01 4.44 -9.736865719e-01 -9.736865719e-01 4.46 -9.685187736e-01 -9.685187736e-01 4.48 -9.627234571e-01 -9.627234571e-01 4.50 -9.564067317e-01 -9.564067317e-01 4.52 -9.495117247e-01 -9.495117247e-01 4.54 -9.420214799e-01 -9.420214799e-01 4.56 -9.339552421e-01 -9.339552421e-01 4.58 -9.253306246e-01 -9.253306246e-01 4.60 -9.161638175e-01 -9.161638175e-01 4.62 -9.064698046e-01 -9.064698046e-01 4.64 -8.962625861e-01 -8.962625861e-01 4.66 -8.855554055e-01 -8.855554055e-01 4.68 -8.743609772e-01 -8.743609772e-01 4.70 -8.626917119e-01 -8.626917119e-01 4.72 -8.505599379e-01 -8.505599379e-01 4.74 -8.379781139e-01 -8.379781139e-01 4.76 -8.249590323e-01 -8.249590323e-01 4.78 -8.115160076e-01 -8.115160076e-01 4.80 -7.976630508e-01 -7.976630508e-01 4.82 -7.834150238e-01 -7.834150238e-01 4.84 -7.687877749e-01 -7.687877749e-01 4.86 -7.537982509e-01 -7.537982509e-01 4.88 -7.384645866e-01 -7.384645866e-01 4.90 -7.228061690e-01 -7.228061690e-01 4.92 -7.068436766e-01 -7.068436766e-01 4.94 -6.905990931e-01 -6.905990931e-01 4.96 -6.740956951e-01 -6.740956951e-01 4.98 -6.573580160e-01 -6.573580160e-01 5.00 -6.404117850e-01 -6.404117850e-01 5.02 -6.232838444e-01 -6.232838444e-01 5.04 -6.060020458e-01 -6.060020458e-01 5.06 -5.885951270e-01 -5.885951270e-01 5.08 -5.710925731e-01 -5.710925731e-01 5.10 -5.535244628e-01 -5.535244628e-01 5.12 -5.359213039e-01 -5.359213039e-01 5.14 -5.183138595e-01 -5.183138595e-01 5.16 -5.007329683e-01 -5.007329683e-01 5.18 -4.832093625e-01 -4.832093625e-01 5.20 -4.657734843e-01 -4.657734843e-01 5.22 -4.485321773e-01 -4.485321773e-01 5.24 -4.314438297e-01 -4.314438297e-01 5.26 -4.145182549e-01 -4.145182549e-01 5.28 -3.977845614e-01 -3.977845614e-01 5.30 -3.812705744e-01 -3.812705744e-01 5.32 -3.650027117e-01 -3.650027117e-01 5.34 -3.490058730e-01 -3.490058730e-01 5.36 -3.333033441e-01 -3.333033441e-01 5.38 -3.179167169e-01 -3.179167169e-01 5.40 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