# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Guo-J-Ward-L-Babuji-Y-et-al--Li-K-Cl # implementation = 2022--Guo-J--Li-K-Cl--LAMMPS--ipr1 # composition = 1719 # 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 2022-12-14 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan nan 1.549660773e+02 nan nan 0.90 nan nan nan nan nan 1.438345688e+02 nan nan 0.92 nan nan nan nan nan 1.336687748e+02 nan nan 0.94 nan nan nan nan nan 1.242849131e+02 nan nan 0.96 nan nan nan nan nan 1.156946739e+02 nan nan 0.98 nan nan nan nan nan 1.077373665e+02 nan nan 1.00 nan nan nan nan nan 1.002025291e+02 nan nan 1.02 1.546164503e+02 nan nan nan nan 9.313322505e+01 nan nan 1.04 1.451290548e+02 1.451290548e+02 nan nan nan 8.654312562e+01 nan nan 1.06 1.362594402e+02 1.362594402e+02 nan nan nan 8.040083487e+01 nan nan 1.08 nan 1.280080505e+02 nan nan nan 7.468680864e+01 nan nan 1.10 1.204924231e+02 1.204924231e+02 nan nan nan 6.935706807e+01 nan nan 1.12 1.136267030e+02 1.136267030e+02 1.522667116e+02 1.522667116e+02 nan 6.443210667e+01 nan nan 1.14 1.072773340e+02 1.072773340e+02 1.439148921e+02 1.439148921e+02 5.992493866e+01 5.992493866e+01 1.521099252e+02 1.521099252e+02 1.16 1.013139895e+02 1.013139895e+02 1.362771466e+02 1.362771466e+02 5.582605110e+01 5.582605110e+01 1.435036523e+02 1.435036523e+02 1.18 9.570734342e+01 9.570734342e+01 1.291610680e+02 1.291610680e+02 5.206807244e+01 5.206807244e+01 1.355041110e+02 1.355041110e+02 1.20 9.040188474e+01 9.040188474e+01 1.223700016e+02 1.223700016e+02 4.852174458e+01 4.852174458e+01 1.280817663e+02 1.280817663e+02 1.22 8.544348856e+01 8.544348856e+01 1.159913379e+02 1.159913379e+02 4.522241071e+01 4.522241071e+01 1.211688663e+02 1.211688663e+02 1.24 8.075346122e+01 8.075346122e+01 1.099593208e+02 1.099593208e+02 4.217041088e+01 4.217041088e+01 1.146865510e+02 1.146865510e+02 1.26 7.623067335e+01 7.623067335e+01 1.041866315e+02 1.041866315e+02 3.931178940e+01 3.931178940e+01 1.085953199e+02 1.085953199e+02 1.28 7.182764824e+01 7.182764824e+01 9.866039899e+01 9.866039899e+01 3.660814654e+01 3.660814654e+01 1.028336934e+02 1.028336934e+02 1.30 6.749142094e+01 6.749142094e+01 9.336578653e+01 9.336578653e+01 3.403814227e+01 3.403814227e+01 9.736380317e+01 9.736380317e+01 1.32 6.323261881e+01 6.323261881e+01 8.834914721e+01 8.834914721e+01 3.160345517e+01 3.160345517e+01 9.215278485e+01 9.215278485e+01 1.34 5.911554071e+01 5.911554071e+01 8.355285867e+01 8.355285867e+01 2.926736379e+01 2.926736379e+01 8.724799525e+01 8.724799525e+01 1.36 5.514812303e+01 5.514812303e+01 7.894325959e+01 7.894325959e+01 2.701380605e+01 2.701380605e+01 8.262934268e+01 8.262934268e+01 1.38 5.133458449e+01 5.133458449e+01 7.453730977e+01 7.453730977e+01 2.487423268e+01 2.487423268e+01 7.825054368e+01 7.825054368e+01 1.40 4.773015437e+01 4.773015437e+01 7.034827485e+01 7.034827485e+01 2.288244293e+01 2.288244293e+01 7.406830791e+01 7.406830791e+01 1.42 4.435414491e+01 4.435414491e+01 6.635509313e+01 6.635509313e+01 2.102840279e+01 2.102840279e+01 7.004624998e+01 7.004624998e+01 1.44 4.117597024e+01 4.117597024e+01 6.253540598e+01 6.253540598e+01 1.928099944e+01 1.928099944e+01 6.617024338e+01 6.617024338e+01 1.46 3.818147153e+01 3.818147153e+01 5.895970749e+01 5.895970749e+01 1.765575060e+01 1.765575060e+01 6.242210169e+01 6.242210169e+01 1.48 3.536337655e+01 3.536337655e+01 5.564477807e+01 5.564477807e+01 1.616601615e+01 1.616601615e+01 5.877383436e+01 5.877383436e+01 1.50 3.271750827e+01 3.271750827e+01 5.251079200e+01 5.251079200e+01 1.478206082e+01 1.478206082e+01 5.525050726e+01 5.525050726e+01 1.52 3.024635454e+01 3.024635454e+01 4.949572222e+01 4.949572222e+01 1.348100327e+01 1.348100327e+01 5.186466182e+01 5.186466182e+01 1.54 2.790396944e+01 2.790396944e+01 4.656007208e+01 4.656007208e+01 1.224692717e+01 1.224692717e+01 4.860465155e+01 4.860465155e+01 1.56 2.565368846e+01 2.565368846e+01 4.367424239e+01 4.367424239e+01 1.105584889e+01 1.105584889e+01 4.545896376e+01 4.545896376e+01 1.58 2.349040525e+01 2.349040525e+01 4.082492622e+01 4.082492622e+01 9.887178308e+00 9.887178308e+00 4.240221107e+01 4.240221107e+01 1.60 2.142946858e+01 2.142946858e+01 3.801571261e+01 3.801571261e+01 8.740419703e+00 8.740419703e+00 3.943281286e+01 3.943281286e+01 1.62 1.948404214e+01 1.948404214e+01 3.523879010e+01 3.523879010e+01 7.612878200e+00 7.612878200e+00 3.658380089e+01 3.658380089e+01 1.64 1.763188472e+01 1.763188472e+01 3.250102295e+01 3.250102295e+01 6.515660922e+00 6.515660922e+00 3.383053100e+01 3.383053100e+01 1.66 1.588194007e+01 1.588194007e+01 2.984552840e+01 2.984552840e+01 5.477623482e+00 5.477623482e+00 3.117356102e+01 3.117356102e+01 1.68 1.425303023e+01 1.425303023e+01 2.729572530e+01 2.729572530e+01 4.510021856e+00 4.510021856e+00 2.861864106e+01 2.861864106e+01 1.70 1.271529564e+01 1.271529564e+01 2.484139423e+01 2.484139423e+01 3.605298972e+00 3.605298972e+00 2.616634441e+01 2.616634441e+01 1.72 1.124666725e+01 1.124666725e+01 2.247405151e+01 2.247405151e+01 2.752061618e+00 2.752061618e+00 2.380952269e+01 2.380952269e+01 1.74 9.835630303e+00 9.835630303e+00 2.017700522e+01 2.017700522e+01 1.927543122e+00 1.927543122e+00 2.154742611e+01 2.154742611e+01 1.76 8.475363538e+00 8.475363538e+00 1.796854075e+01 1.796854075e+01 1.139562802e+00 1.139562802e+00 1.938032789e+01 1.938032789e+01 1.78 7.154597429e+00 7.154597429e+00 1.585978160e+01 1.585978160e+01 3.934412651e-01 3.934412651e-01 1.729926201e+01 1.729926201e+01 1.80 5.855961477e+00 5.855961477e+00 1.384314997e+01 1.384314997e+01 -3.211487583e-01 -3.211487583e-01 1.530381449e+01 1.530381449e+01 1.82 4.586660618e+00 4.586660618e+00 1.191530966e+01 1.191530966e+01 -1.011227910e+00 -1.011227910e+00 1.340672573e+01 1.340672573e+01 1.84 3.342049434e+00 3.342049434e+00 1.008044883e+01 1.008044883e+01 -1.672135836e+00 -1.672135836e+00 1.162206920e+01 1.162206920e+01 1.86 2.120099455e+00 2.120099455e+00 8.338528366e+00 8.338528366e+00 -2.301964717e+00 -2.301964717e+00 9.952266846e+00 9.952266846e+00 1.88 9.248538016e-01 9.248538016e-01 6.689532712e+00 6.689532712e+00 -2.897811694e+00 -2.897811694e+00 8.386570744e+00 8.386570744e+00 1.90 -2.253135811e-01 -2.253135811e-01 5.135737252e+00 5.135737252e+00 -3.454537651e+00 -3.454537651e+00 6.922621072e+00 6.922621072e+00 1.92 -1.319441216e+00 -1.319441216e+00 3.685886469e+00 3.685886469e+00 -3.967153157e+00 -3.967153157e+00 5.552883551e+00 5.552883551e+00 1.94 -2.348679115e+00 -2.348679115e+00 2.355038056e+00 2.355038056e+00 -4.434183377e+00 -4.434183377e+00 4.272067703e+00 4.272067703e+00 1.96 -3.309079611e+00 -3.309079611e+00 1.139217680e+00 1.139217680e+00 -4.861261107e+00 -4.861261107e+00 3.067093163e+00 3.067093163e+00 1.98 -4.209031176e+00 -4.209031176e+00 3.985113096e-02 3.985113097e-02 -5.256939335e+00 -5.256939335e+00 1.921951179e+00 1.921951179e+00 2.00 -5.044916831e+00 -5.044916831e+00 -9.483795658e-01 -9.483795658e-01 -5.635030648e+00 -5.635030648e+00 8.316822614e-01 8.316822614e-01 2.02 -5.812862433e+00 -5.812862433e+00 -1.844745040e+00 -1.844745040e+00 -6.005831854e+00 -6.005831854e+00 -2.046609245e-01 -2.046609245e-01 2.04 -6.504548164e+00 -6.504548164e+00 -2.672226671e+00 -2.672226671e+00 -6.372997424e+00 -6.372997424e+00 -1.189603203e+00 -1.189603203e+00 2.06 -7.123882475e+00 -7.123882475e+00 -3.449478422e+00 -3.449478422e+00 -6.733466790e+00 -6.733466790e+00 -2.122239873e+00 -2.122239873e+00 2.08 -7.676319676e+00 -7.676319676e+00 -4.189425080e+00 -4.189425080e+00 -7.081278171e+00 -7.081278171e+00 -3.004696660e+00 -3.004696660e+00 2.10 -8.166130067e+00 -8.166130067e+00 -4.898153958e+00 -4.898153958e+00 -7.410989482e+00 -7.410989482e+00 -3.839617965e+00 -3.839617965e+00 2.12 -8.590975473e+00 -8.590975473e+00 -5.567853886e+00 -5.567853886e+00 -7.717987654e+00 -7.717987654e+00 -4.628503687e+00 -4.628503687e+00 2.14 -8.952690763e+00 -8.952690763e+00 -6.200211195e+00 -6.200211195e+00 -8.000971962e+00 -8.000971962e+00 -5.369422269e+00 -5.369422269e+00 2.16 -9.254862506e+00 -9.254862506e+00 -6.798180535e+00 -6.798180535e+00 -8.257751272e+00 -8.257751272e+00 -6.056905447e+00 -6.056905447e+00 2.18 -9.501592007e+00 -9.501592007e+00 -7.367909479e+00 -7.367909479e+00 -8.490420805e+00 -8.490420805e+00 -6.695328413e+00 -6.695328413e+00 2.20 -9.698405096e+00 -9.698405096e+00 -7.915637192e+00 -7.915637192e+00 -8.702586316e+00 -8.702586316e+00 -7.282490724e+00 -7.282490724e+00 2.22 -9.838794792e+00 -9.838794792e+00 -8.445646590e+00 -8.445646590e+00 -8.897947645e+00 -8.897947645e+00 -7.816276731e+00 -7.816276731e+00 2.24 -9.923098562e+00 -9.923098562e+00 -8.958982017e+00 -8.958982017e+00 -9.079335005e+00 -9.079335005e+00 -8.296803557e+00 -8.296803557e+00 2.26 -9.972613978e+00 -9.972613978e+00 -9.452957824e+00 -9.452957824e+00 -9.247898857e+00 -9.247898857e+00 -8.732832512e+00 -8.732832512e+00 2.28 -1.000951117e+01 -1.000951117e+01 -9.921737847e+00 -9.921737847e+00 -9.402846634e+00 -9.402846634e+00 -9.132029561e+00 -9.132029561e+00 2.30 -1.005259492e+01 -1.005259492e+01 -1.035734245e+01 -1.035734245e+01 -9.541983773e+00 -9.541983773e+00 -9.489813572e+00 -9.489813572e+00 2.32 -1.011315231e+01 -1.011315231e+01 -1.074765808e+01 -1.074765808e+01 -9.663057825e+00 -9.663057825e+00 -9.811049695e+00 -9.811049695e+00 2.34 -1.019323154e+01 -1.019323154e+01 -1.109060230e+01 -1.109060230e+01 -9.765701966e+00 -9.765701966e+00 -1.010098249e+01 -1.010098249e+01 2.36 -1.028747917e+01 -1.028747917e+01 -1.139242071e+01 -1.139242071e+01 -9.853251119e+00 -9.853251119e+00 -1.036385082e+01 -1.036385082e+01 2.38 -1.038724085e+01 -1.038724085e+01 -1.165189084e+01 -1.165189084e+01 -9.926931138e+00 -9.926931138e+00 -1.060277019e+01 -1.060277019e+01 2.40 -1.048443634e+01 -1.048443634e+01 -1.186840907e+01 -1.186840907e+01 -9.987244178e+00 -9.987244178e+00 -1.081810520e+01 -1.081810520e+01 2.42 -1.057368030e+01 -1.057368030e+01 -1.204372237e+01 -1.204372237e+01 -1.003551696e+01 -1.003551696e+01 -1.101015054e+01 -1.101015054e+01 2.44 -1.065175266e+01 -1.065175266e+01 -1.217998517e+01 -1.217998517e+01 -1.007323659e+01 -1.007323659e+01 -1.118171334e+01 -1.118171334e+01 2.46 -1.071881973e+01 -1.071881973e+01 -1.227976779e+01 -1.227976779e+01 -1.010199457e+01 -1.010199457e+01 -1.133529448e+01 -1.133529448e+01 2.48 -1.077541002e+01 -1.077541002e+01 -1.234400177e+01 -1.234400177e+01 -1.012344090e+01 -1.012344090e+01 -1.147033519e+01 -1.147033519e+01 2.50 -1.082273357e+01 -1.082273357e+01 -1.237413166e+01 -1.237413166e+01 -1.013925161e+01 -1.013925161e+01 -1.158593480e+01 -1.158593480e+01 2.52 -1.086333688e+01 -1.086333688e+01 -1.237412970e+01 -1.237412970e+01 -1.015110004e+01 -1.015110004e+01 -1.168333612e+01 -1.168333612e+01 2.54 -1.089844085e+01 -1.089844085e+01 -1.234839507e+01 -1.234839507e+01 -1.016061419e+01 -1.016061419e+01 -1.176361674e+01 -1.176361674e+01 2.56 -1.092737022e+01 -1.092737022e+01 -1.230176439e+01 -1.230176439e+01 -1.016930559e+01 -1.016930559e+01 -1.182791897e+01 -1.182791897e+01 2.58 -1.094767999e+01 -1.094767999e+01 -1.223600457e+01 -1.223600457e+01 -1.017725501e+01 -1.017725501e+01 -1.187597425e+01 -1.187597425e+01 2.60 -1.095614471e+01 -1.095614471e+01 -1.214209596e+01 -1.214209596e+01 -1.018061369e+01 -1.018061369e+01 -1.190602884e+01 -1.190602884e+01 2.62 -1.095053243e+01 -1.095053243e+01 -1.202909173e+01 -1.202909173e+01 -1.018126516e+01 -1.018126516e+01 -1.191783600e+01 -1.191783600e+01 2.64 -1.093195875e+01 -1.093195875e+01 -1.190865656e+01 -1.190865656e+01 -1.018087563e+01 -1.018087563e+01 -1.191143618e+01 -1.191143618e+01 2.66 -1.090587720e+01 -1.090587720e+01 -1.179124913e+01 -1.179124913e+01 -1.017987430e+01 -1.017987430e+01 -1.188691078e+01 -1.188691078e+01 2.68 -1.087346790e+01 -1.087346790e+01 -1.168472626e+01 -1.168472626e+01 -1.017768301e+01 -1.017768301e+01 -1.184472283e+01 -1.184472283e+01 2.70 -1.083615224e+01 -1.083615224e+01 -1.159329788e+01 -1.159329788e+01 -1.017322199e+01 -1.017322199e+01 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