# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Beland-L-K-Tamm-A-Mu-S-et-al--Fe-Ni-Cr # implementation = 2017--Beland-L-K--Fe-Ni-Cr--LAMMPS--ipr1 # composition = CrFe # 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 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 3.605014148e+02 3.605014148e+02 nan nan 0.80 nan nan nan nan 3.530690828e+02 3.530690828e+02 nan nan 0.82 nan nan nan nan 3.454712141e+02 3.454712141e+02 nan nan 0.84 nan nan nan nan 3.379508281e+02 3.379508281e+02 nan nan 0.86 nan nan nan nan 3.324790535e+02 3.324790535e+02 nan nan 0.88 nan nan nan nan 3.300459139e+02 3.300459139e+02 nan nan 0.90 2.610622435e+02 2.610622435e+02 nan nan 3.279808035e+02 3.279808035e+02 nan nan 0.92 2.512408877e+02 2.512408877e+02 nan nan 3.250293802e+02 3.250293802e+02 nan nan 0.94 2.419578543e+02 2.419578543e+02 nan nan 3.175275373e+02 3.175275373e+02 nan nan 0.96 2.341608429e+02 2.341608429e+02 nan nan 3.041986050e+02 3.041986050e+02 nan nan 0.98 2.325246199e+02 2.325246199e+02 nan nan 2.870822463e+02 2.870822463e+02 nan nan 1.00 2.356482016e+02 2.356482016e+02 2.463112542e+02 2.463112542e+02 2.679106735e+02 2.679106735e+02 2.436306826e+02 2.436306826e+02 1.02 2.391833825e+02 2.391833825e+02 2.309306022e+02 2.309306022e+02 2.480913868e+02 2.480913868e+02 2.302696735e+02 2.302696735e+02 1.04 2.411893090e+02 2.411893090e+02 2.156879123e+02 2.156879123e+02 2.285271463e+02 2.285271463e+02 2.185057059e+02 2.185057059e+02 1.06 2.420335031e+02 2.420335031e+02 2.011855563e+02 2.011855563e+02 2.097008895e+02 2.097008895e+02 2.080244553e+02 2.080244553e+02 1.08 2.405155562e+02 2.405155562e+02 1.889258125e+02 1.889258125e+02 1.918749744e+02 1.918749744e+02 1.993035960e+02 1.993035960e+02 1.10 2.334723557e+02 2.334723557e+02 1.803605912e+02 1.803605912e+02 1.751435323e+02 1.751435323e+02 1.926961353e+02 1.926961353e+02 1.12 2.224371896e+02 2.224371896e+02 1.752790918e+02 1.752790918e+02 1.594378027e+02 1.594378027e+02 1.874285435e+02 1.874285435e+02 1.14 2.087919956e+02 2.087919956e+02 1.746931616e+02 1.746931616e+02 1.444843001e+02 1.444843001e+02 1.825603847e+02 1.825603847e+02 1.16 1.938581173e+02 1.938581173e+02 1.778792329e+02 1.778792329e+02 1.302687244e+02 1.302687244e+02 1.778474172e+02 1.778474172e+02 1.18 1.786745767e+02 1.786745767e+02 1.825143026e+02 1.825143026e+02 1.170226289e+02 1.170226289e+02 1.736535668e+02 1.736535668e+02 1.20 1.638811719e+02 1.638811719e+02 1.827194234e+02 1.827194234e+02 1.049047812e+02 1.049047812e+02 1.706590866e+02 1.706590866e+02 1.22 1.497715465e+02 1.497715465e+02 1.776457149e+02 1.776457149e+02 9.386199242e+01 9.386199242e+01 1.685413647e+02 1.685413647e+02 1.24 1.364400615e+02 1.364400615e+02 1.693989813e+02 1.693989813e+02 8.380548970e+01 8.380548970e+01 1.652600146e+02 1.652600146e+02 1.26 1.238133607e+02 1.238133607e+02 1.593933795e+02 1.593933795e+02 7.464811167e+01 7.464811167e+01 1.600266018e+02 1.600266018e+02 1.28 1.119505931e+02 1.119505931e+02 1.485669070e+02 1.485669070e+02 6.633085717e+01 6.633085717e+01 1.527583258e+02 1.527583258e+02 1.30 1.010484380e+02 1.010484380e+02 1.375788908e+02 1.375788908e+02 5.875863094e+01 5.875863094e+01 1.437619824e+02 1.437619824e+02 1.32 9.122144543e+01 9.122144543e+01 1.267860363e+02 1.267860363e+02 5.154432794e+01 5.154432794e+01 1.336779333e+02 1.336779333e+02 1.34 8.239329884e+01 8.239329884e+01 1.161727249e+02 1.161727249e+02 4.422631119e+01 4.422631119e+01 1.231808207e+02 1.231808207e+02 1.36 7.446158923e+01 7.446158923e+01 1.057551322e+02 1.057551322e+02 3.693066788e+01 3.693066788e+01 1.128069246e+02 1.128069246e+02 1.38 6.734128100e+01 6.734128100e+01 9.575966560e+01 9.575966560e+01 3.013425207e+01 3.013425207e+01 1.028977665e+02 1.028977665e+02 1.40 6.095568955e+01 6.095568955e+01 8.647607983e+01 8.647607983e+01 2.424912927e+01 2.424912927e+01 9.365602936e+01 9.365602936e+01 1.42 5.523141445e+01 5.523141445e+01 7.803212533e+01 7.803212533e+01 1.935528348e+01 1.935528348e+01 8.518938740e+01 8.518938740e+01 1.44 5.009906683e+01 5.009906683e+01 7.042845632e+01 7.042845632e+01 1.540788356e+01 1.540788356e+01 7.753330451e+01 7.753330451e+01 1.46 4.548668004e+01 4.548668004e+01 6.357501746e+01 6.357501746e+01 1.226565187e+01 1.226565187e+01 7.063817039e+01 7.063817039e+01 1.48 4.131839821e+01 4.131839821e+01 5.737526095e+01 5.737526095e+01 9.785101334e+00 9.785101334e+00 6.436694252e+01 6.436694252e+01 1.50 3.749169690e+01 3.749169690e+01 5.175377789e+01 5.175377789e+01 7.839983781e+00 7.839983781e+00 5.861904153e+01 5.861904153e+01 1.52 3.375676451e+01 3.375676451e+01 4.667438648e+01 4.667438648e+01 6.304864869e+00 6.304864869e+00 5.334199960e+01 5.334199960e+01 1.54 2.980087470e+01 2.980087470e+01 4.212337714e+01 4.212337714e+01 5.076504039e+00 5.076504039e+00 4.850454173e+01 4.850454173e+01 1.56 2.560904174e+01 2.560904174e+01 3.804555446e+01 3.804555446e+01 4.076511745e+00 4.076511745e+00 4.407082425e+01 4.407082425e+01 1.58 2.140608740e+01 2.140608740e+01 3.435676129e+01 3.435676129e+01 3.253364816e+00 3.253364816e+00 3.995667641e+01 3.995667641e+01 1.60 1.748369099e+01 1.748369099e+01 3.098580768e+01 3.098580768e+01 2.569525204e+00 2.569525204e+00 3.607065460e+01 3.607065460e+01 1.62 1.402126619e+01 1.402126619e+01 2.788440300e+01 2.788440300e+01 1.992898454e+00 1.992898454e+00 3.236518936e+01 3.236518936e+01 1.64 1.104607785e+01 1.104607785e+01 2.504228008e+01 2.504228008e+01 1.501216758e+00 1.501216758e+00 2.884047965e+01 2.884047965e+01 1.66 8.559309605e+00 8.559309605e+00 2.245385394e+01 2.245385394e+01 1.074374988e+00 1.074374988e+00 2.553653585e+01 2.553653585e+01 1.68 6.531967532e+00 6.531967532e+00 2.010716737e+01 2.010716737e+01 6.953895040e-01 6.953895040e-01 2.251589540e+01 2.251589540e+01 1.70 4.903821138e+00 4.903821138e+00 1.798418765e+01 1.798418765e+01 3.561435094e-01 3.561435094e-01 1.978630797e+01 1.978630797e+01 1.72 3.614967475e+00 3.614967475e+00 1.606425012e+01 1.606425012e+01 5.345529675e-02 5.345529675e-02 1.732607046e+01 1.732607046e+01 1.74 2.598326931e+00 2.598326931e+00 1.432800240e+01 1.432800240e+01 -2.161609264e-01 -2.161609264e-01 1.511626855e+01 1.511626855e+01 1.76 1.782620991e+00 1.782620991e+00 1.275566758e+01 1.275566758e+01 -4.561026953e-01 -4.561026953e-01 1.314928363e+01 1.314928363e+01 1.78 1.112691996e+00 1.112691996e+00 1.132358968e+01 1.132358968e+01 -6.699168514e-01 -6.699168514e-01 1.141658153e+01 1.141658153e+01 1.80 5.532752868e-01 5.532752868e-01 1.001021712e+01 1.001021712e+01 -8.606357190e-01 -8.606357190e-01 9.895911982e+00 9.895911982e+00 1.82 8.080456551e-02 8.080456551e-02 8.797629946e+00 8.797629946e+00 -1.030425500e+00 -1.030425500e+00 8.556985873e+00 8.556985873e+00 1.84 -3.212035383e-01 -3.212035383e-01 7.661354654e+00 7.661354654e+00 -1.179295753e+00 -1.179295753e+00 7.374664489e+00 7.374664489e+00 1.86 -6.654658851e-01 -6.654658851e-01 6.547443067e+00 6.547443067e+00 -1.308271756e+00 -1.308271756e+00 6.327679085e+00 6.327679085e+00 1.88 -9.615042715e-01 -9.615042715e-01 5.415214291e+00 5.415214291e+00 -1.419045584e+00 -1.419045584e+00 5.397715826e+00 5.397715826e+00 1.90 -1.219460885e+00 -1.219460885e+00 4.290199660e+00 4.290199660e+00 -1.513395197e+00 -1.513395197e+00 4.567948410e+00 4.567948410e+00 1.92 -1.449924778e+00 -1.449924778e+00 3.225476129e+00 3.225476129e+00 -1.593410040e+00 -1.593410040e+00 3.823071361e+00 3.823071361e+00 1.94 -1.661319782e+00 -1.661319782e+00 2.261165555e+00 2.261165555e+00 -1.661673967e+00 -1.661673967e+00 3.150558362e+00 3.150558362e+00 1.96 -1.857239318e+00 -1.857239318e+00 1.423736554e+00 1.423736554e+00 -1.720598472e+00 -1.720598472e+00 2.539279974e+00 2.539279974e+00 1.98 -2.038489370e+00 -2.038489370e+00 7.172143429e-01 7.172143429e-01 -1.772797388e+00 -1.772797388e+00 1.979648771e+00 1.979648771e+00 2.00 -2.206240550e+00 -2.206240550e+00 1.271662761e-01 1.271662761e-01 -1.821000665e+00 -1.821000665e+00 1.463467067e+00 1.463467067e+00 2.02 -2.361565738e+00 -2.361565738e+00 -3.679759555e-01 -3.679759555e-01 -1.867402649e+00 -1.867402649e+00 9.834829409e-01 9.834829409e-01 2.04 -2.504840329e+00 -2.504840329e+00 -7.913928615e-01 -7.913928615e-01 -1.913522136e+00 -1.913522136e+00 5.315701892e-01 5.315701892e-01 2.06 -2.636125577e+00 -2.636125577e+00 -1.162062803e+00 -1.162062803e+00 -1.960632738e+00 -1.960632738e+00 9.492930838e-02 9.492930838e-02 2.08 -2.755335406e+00 -2.755335406e+00 -1.493782334e+00 -1.493782334e+00 -2.009710135e+00 -2.009710135e+00 -3.366940013e-01 -3.366940013e-01 2.10 -2.862163364e+00 -2.862163364e+00 -1.795888336e+00 -1.795888336e+00 -2.061315082e+00 -2.061315082e+00 -7.625681851e-01 -7.625681851e-01 2.12 -2.955953724e+00 -2.955953724e+00 -2.075339350e+00 -2.075339350e+00 -2.114860789e+00 -2.114860789e+00 -1.170803781e+00 -1.170803781e+00 2.14 -3.037289550e+00 -3.037289550e+00 -2.342367669e+00 -2.342367669e+00 -2.169303741e+00 -2.169303741e+00 -1.558755926e+00 -1.558755926e+00 2.16 -3.107060175e+00 -3.107060175e+00 -2.603866212e+00 -2.603866212e+00 -2.223255642e+00 -2.223255642e+00 -1.925938828e+00 -1.925938828e+00 2.18 -3.165464783e+00 -3.165464783e+00 -2.856314543e+00 -2.856314543e+00 -2.275249521e+00 -2.275249521e+00 -2.266310116e+00 -2.266310116e+00 2.20 -3.212105624e+00 -3.212105624e+00 -3.086744640e+00 -3.086744640e+00 -2.323815257e+00 -2.323815257e+00 -2.569879522e+00 -2.569879522e+00 2.22 -3.247339094e+00 -3.247339094e+00 -3.286561805e+00 -3.286561805e+00 -2.367386938e+00 -2.367386938e+00 -2.831742651e+00 -2.831742651e+00 2.24 -3.272342992e+00 -3.272342992e+00 -3.452050712e+00 -3.452050712e+00 -2.404310813e+00 -2.404310813e+00 -3.049803808e+00 -3.049803808e+00 2.26 -3.288577793e+00 -3.288577793e+00 -3.583549600e+00 -3.583549600e+00 -2.433130294e+00 -2.433130294e+00 -3.229490620e+00 -3.229490620e+00 2.28 -3.297739026e+00 -3.297739026e+00 -3.684898473e+00 -3.684898473e+00 -2.453057668e+00 -2.453057668e+00 -3.378518641e+00 -3.378518641e+00 2.30 -3.301829829e+00 -3.301829829e+00 -3.761902410e+00 -3.761902410e+00 -2.464721593e+00 -2.464721593e+00 -3.503900377e+00 -3.503900377e+00 2.32 -3.302419663e+00 -3.302419663e+00 -3.820355343e+00 -3.820355343e+00 -2.470694729e+00 -2.470694729e+00 -3.610646881e+00 -3.610646881e+00 2.34 -3.300735659e+00 -3.300735659e+00 -3.866509705e+00 -3.866509705e+00 -2.475035479e+00 -2.475035479e+00 -3.702451605e+00 -3.702451605e+00 2.36 -3.297848360e+00 -3.297848360e+00 -3.905767584e+00 -3.905767584e+00 -2.481131225e+00 -2.481131225e+00 -3.781274731e+00 -3.781274731e+00 2.38 -3.294525667e+00 -3.294525667e+00 -3.940483918e+00 -3.940483918e+00 -2.489685832e+00 -2.489685832e+00 -3.848205358e+00 -3.848205358e+00 2.40 -3.291239522e+00 -3.291239522e+00 -3.969837045e+00 -3.969837045e+00 -2.498741512e+00 -2.498741512e+00 -3.903872737e+00 -3.903872737e+00 2.42 -3.287981742e+00 -3.287981742e+00 -3.991785371e+00 -3.991785371e+00 -2.505439682e+00 -2.505439682e+00 -3.948625706e+00 -3.948625706e+00 2.44 -3.284046070e+00 -3.284046070e+00 -4.005224817e+00 -4.005224817e+00 -2.507822843e+00 -2.507822843e+00 -3.982614430e+00 -3.982614430e+00 2.46 -3.278789997e+00 -3.278789997e+00 -4.010322691e+00 -4.010322691e+00 -2.505387097e+00 -2.505387097e+00 -4.006206974e+00 -4.006206974e+00 2.48 -3.271558385e+00 -3.271558385e+00 -4.007732855e+00 -4.007732855e+00 -2.498381489e+00 -2.498381489e+00 -4.019826531e+00 -4.019826531e+00 2.50 -3.261670944e+00 -3.261670944e+00 -3.998080511e+00 -3.998080511e+00 -2.487139363e+00 -2.487139363e+00 -4.023854528e+00 -4.023854528e+00 2.52 -3.248404837e+00 -3.248404837e+00 -3.981912818e+00 -3.981912818e+00 -2.471997767e+00 -2.471997767e+00 -4.018852876e+00 -4.018852876e+00 2.54 -3.230985665e+00 -3.230985665e+00 -3.959725507e+00 -3.959725507e+00 -2.453299091e+00 -2.453299091e+00 -4.005433179e+00 -4.005433179e+00 2.56 -3.208611642e+00 -3.208611642e+00 -3.931974848e+00 -3.931974848e+00 -2.431390364e+00 -2.431390364e+00 -3.984471581e+00 -3.984471581e+00 2.58 -3.180547997e+00 -3.180547997e+00 -3.898991195e+00 -3.898991195e+00 -2.406622554e+00 -2.406622554e+00 -3.957198626e+00 -3.957198626e+00 2.60 -3.146161905e+00 -3.146161905e+00 -3.861071510e+00 -3.861071510e+00 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