# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = CuSSiS # 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 5.631029655e+02 5.631029655e+02 nan nan 0.80 nan nan nan nan 5.155348401e+02 5.155348401e+02 nan nan 0.82 nan nan nan nan 4.729373221e+02 4.729373221e+02 nan nan 0.84 nan nan nan nan 4.356667740e+02 4.356667740e+02 nan nan 0.86 nan nan nan nan 4.002546499e+02 4.002546499e+02 nan nan 0.88 nan nan nan nan 3.674383241e+02 3.674383241e+02 nan nan 0.90 6.684959164e+02 6.684959164e+02 nan nan 3.378135955e+02 3.378135955e+02 nan nan 0.92 6.155931344e+02 6.155931344e+02 nan nan 3.098233528e+02 3.098233528e+02 nan nan 0.94 5.636603851e+02 5.636603851e+02 nan nan 2.817961011e+02 2.817961011e+02 nan nan 0.96 5.139352010e+02 5.139352010e+02 nan nan 2.544124549e+02 2.544124549e+02 nan nan 0.98 4.678562607e+02 4.678562607e+02 7.691396911e+02 7.691396911e+02 2.281095392e+02 2.281095392e+02 nan nan 1.00 4.210588440e+02 4.210588440e+02 6.995601892e+02 6.995601892e+02 2.035260932e+02 2.035260932e+02 7.455853381e+02 7.455853381e+02 1.02 3.778272939e+02 3.778272939e+02 6.345337642e+02 6.345337642e+02 1.807229573e+02 1.807229573e+02 6.820601937e+02 6.820601937e+02 1.04 3.382355344e+02 3.382355344e+02 5.743689455e+02 5.743689455e+02 1.597832182e+02 1.597832182e+02 6.221550733e+02 6.221550733e+02 1.06 3.022126169e+02 3.022126169e+02 5.191539120e+02 5.191539120e+02 1.407162970e+02 1.407162970e+02 5.661958863e+02 5.661958863e+02 1.08 2.696142156e+02 2.696142156e+02 4.688196279e+02 4.688196279e+02 1.234780871e+02 1.234780871e+02 5.143954560e+02 5.143954560e+02 1.10 2.402490611e+02 2.402490611e+02 4.231922830e+02 4.231922830e+02 1.079882237e+02 1.079882237e+02 4.667883414e+02 4.667883414e+02 1.12 2.138977802e+02 2.138977802e+02 3.820347668e+02 3.820347668e+02 9.414317891e+01 9.414317891e+01 4.232896849e+02 4.232896849e+02 1.14 1.903269644e+02 1.903269644e+02 3.450830508e+02 3.450830508e+02 8.182603861e+01 8.182603861e+01 3.837338283e+02 3.837338283e+02 1.16 1.692995222e+02 1.692995222e+02 3.120933297e+02 3.120933297e+02 7.091369826e+01 7.091369826e+01 3.479033375e+02 3.479033375e+02 1.18 1.505820942e+02 1.505820942e+02 2.830277551e+02 2.830277551e+02 6.128197369e+01 6.128197369e+01 3.155507663e+02 3.155507663e+02 1.20 1.339501928e+02 1.339501928e+02 2.580689810e+02 2.580689810e+02 5.280913815e+01 5.280913815e+01 2.864148881e+02 2.864148881e+02 1.22 1.191915886e+02 1.191915886e+02 2.325346625e+02 2.325346625e+02 4.537842714e+01 4.537842714e+01 2.602328136e+02 2.602328136e+02 1.24 1.061083706e+02 1.061083706e+02 2.097161440e+02 2.097161440e+02 3.887969074e+01 3.887969074e+01 2.367493373e+02 2.367493373e+02 1.26 9.451801603e+01 9.451801603e+01 1.893660682e+02 1.893660682e+02 3.321038473e+01 3.321038473e+01 2.157252151e+02 2.157252151e+02 1.28 8.425373107e+01 8.425373107e+01 1.712206022e+02 1.712206022e+02 2.827605962e+01 2.827605962e+01 1.969480910e+02 1.969480910e+02 1.30 7.516427225e+01 7.516427225e+01 1.550372584e+02 1.550372584e+02 2.399040595e+01 2.399040595e+01 1.802620478e+02 1.802620478e+02 1.32 6.711340193e+01 6.711340193e+01 1.405963988e+02 1.405963988e+02 2.027507008e+01 2.027507008e+01 1.658603520e+02 1.658603520e+02 1.34 5.997909460e+01 5.997909460e+01 1.277001314e+02 1.277001314e+02 1.705940381e+01 1.705940381e+01 1.527106501e+02 1.527106501e+02 1.36 5.365250322e+01 5.365250322e+01 1.161708801e+02 1.161708801e+02 1.428009451e+01 1.428009451e+01 1.393590098e+02 1.393590098e+02 1.38 4.803683488e+01 4.803683488e+01 1.058498927e+02 1.058498927e+02 1.188070851e+01 1.188070851e+01 1.273355492e+02 1.273355492e+02 1.40 4.304631466e+01 4.304631466e+01 9.659574590e+01 9.659574590e+01 9.811187525e+00 9.811187525e+00 1.165059675e+02 1.165059675e+02 1.42 3.860517543e+01 3.860517543e+01 8.828287051e+01 8.828287051e+01 8.027324034e+00 8.027324034e+00 1.067382680e+02 1.067382680e+02 1.44 3.464668115e+01 3.464668115e+01 8.080011424e+01 8.080011424e+01 6.490234402e+00 6.490234402e+00 9.791390906e+01 9.791390906e+01 1.46 3.111220205e+01 3.111220205e+01 7.404936654e+01 7.404936654e+01 5.165846178e+00 5.165846178e+00 8.992753991e+01 8.992753991e+01 1.48 2.795032941e+01 2.795032941e+01 6.794425440e+01 6.794425440e+01 4.024407238e+00 4.024407238e+00 8.268575781e+01 8.268575781e+01 1.50 2.511597050e+01 2.511597050e+01 6.240892030e+01 6.240892030e+01 3.040023542e+00 3.040023542e+00 7.610585682e+01 7.610585682e+01 1.52 2.256958553e+01 2.256958553e+01 5.737688969e+01 5.737688969e+01 2.190230214e+00 2.190230214e+00 7.011468662e+01 7.011468662e+01 1.54 2.027656246e+01 2.027656246e+01 5.279002728e+01 5.279002728e+01 1.455596116e+00 1.455596116e+00 6.464761882e+01 6.464761882e+01 1.56 1.820665048e+01 1.820665048e+01 4.859758403e+01 4.859758403e+01 8.193634066e-01 8.193634066e-01 5.964760491e+01 5.964760491e+01 1.58 1.633344709e+01 1.633344709e+01 4.475533245e+01 4.475533245e+01 2.671214374e-01 2.671214374e-01 5.506433431e+01 5.506433431e+01 1.60 1.463393528e+01 1.463393528e+01 4.122478500e+01 4.122478500e+01 -2.134872038e-01 -2.134872038e-01 5.085348112e+01 5.085348112e+01 1.62 1.308806938e+01 1.308806938e+01 3.797249271e+01 3.797249271e+01 -6.330292935e-01 -6.330292935e-01 4.697602641e+01 4.697602641e+01 1.64 1.167840560e+01 1.167840560e+01 3.496941191e+01 3.496941191e+01 -1.000514793e+00 -1.000514793e+00 4.339764874e+01 4.339764874e+01 1.66 1.038977347e+01 1.038977347e+01 3.219029297e+01 3.219029297e+01 -1.323604300e+00 -1.323604300e+00 4.008817696e+01 4.008817696e+01 1.68 9.208985522e+00 9.208985522e+00 2.961314485e+01 2.961314485e+01 -1.608791833e+00 -1.608791833e+00 3.702110152e+01 3.702110152e+01 1.70 8.124580936e+00 8.124580936e+00 2.721880177e+01 2.721880177e+01 -1.861565724e+00 -1.861565724e+00 3.417313805e+01 3.417313805e+01 1.72 7.126600060e+00 7.126600060e+00 2.499054702e+01 2.499054702e+01 -2.086549619e+00 -2.086549619e+00 3.152383901e+01 3.152383901e+01 1.74 6.206386881e+00 6.206386881e+00 2.291378513e+01 2.291378513e+01 -2.287625462e+00 -2.287625462e+00 2.905524901e+01 2.905524901e+01 1.76 5.356415979e+00 5.356415979e+00 2.097575609e+01 2.097575609e+01 -2.468040760e+00 -2.468040760e+00 2.675159928e+01 2.675159928e+01 1.78 4.570141567e+00 4.570141567e+00 1.916528713e+01 1.916528713e+01 -2.630501643e+00 -2.630501643e+00 2.459903747e+01 2.459903747e+01 1.80 3.841866056e+00 3.841866056e+00 1.747257524e+01 1.747257524e+01 -2.777253417e+00 -2.777253417e+00 2.258538939e+01 2.258538939e+01 1.82 3.166625614e+00 3.166625614e+00 1.588896611e+01 1.588896611e+01 -2.910150242e+00 -2.910150242e+00 2.069994701e+01 2.069994701e+01 1.84 2.540090924e+00 2.540090924e+00 1.440675562e+01 1.440675562e+01 -3.030715109e+00 -3.030715109e+00 1.893326261e+01 1.893326261e+01 1.86 1.958481121e+00 1.958481121e+00 1.301906268e+01 1.301906268e+01 -3.140191425e+00 -3.140191425e+00 1.727696428e+01 1.727696428e+01 1.88 1.418489214e+00 1.418489214e+00 1.171972541e+01 1.171972541e+01 -3.239587314e+00 -3.239587314e+00 1.572361385e+01 1.572361385e+01 1.90 9.172176221e-01 9.172176221e-01 1.050321110e+01 1.050321110e+01 -3.329713522e+00 -3.329713522e+00 1.426658591e+01 1.426658591e+01 1.92 4.521223972e-01 4.521223972e-01 9.364537996e+00 9.364537996e+00 -3.411215848e+00 -3.411215848e+00 1.289996279e+01 1.289996279e+01 1.94 2.096500412e-02 2.096500412e-02 8.299207352e+00 8.299207352e+00 -3.484602843e+00 -3.484602843e+00 1.161844347e+01 1.161844347e+01 1.96 -3.782335671e-01 -3.782335671e-01 7.303138843e+00 7.303138843e+00 -3.550272228e+00 -3.550272228e+00 1.041725897e+01 1.041725897e+01 1.98 -7.472798990e-01 -7.472798990e-01 6.372551157e+00 6.372551157e+00 -3.608565057e+00 -3.608565057e+00 9.292035761e+00 9.292035761e+00 2.00 -1.087883210e+00 -1.087883210e+00 5.503858808e+00 5.503858808e+00 -3.659812093e+00 -3.659812093e+00 8.238676936e+00 8.238676936e+00 2.02 -1.401666587e+00 -1.401666587e+00 4.693654210e+00 4.693654210e+00 -3.704337865e+00 -3.704337865e+00 7.253316797e+00 7.253316797e+00 2.04 -1.690171047e+00 -1.690171047e+00 3.938699436e+00 3.938699436e+00 -3.742460161e+00 -3.742460161e+00 6.332282774e+00 6.332282774e+00 2.06 -1.954859422e+00 -1.954859422e+00 3.235918342e+00 3.235918342e+00 -3.774489596e+00 -3.774489596e+00 5.472082403e+00 5.472082403e+00 2.08 -2.197120074e+00 -2.197120074e+00 2.582389034e+00 2.582389034e+00 -3.800729272e+00 -3.800729272e+00 4.669394993e+00 4.669394993e+00 2.10 -2.418270427e+00 -2.418270427e+00 1.975336689e+00 1.975336689e+00 -3.821474507e+00 -3.821474507e+00 3.921063701e+00 3.921063701e+00 2.12 -2.619560352e+00 -2.619560352e+00 1.412126674e+00 1.412126674e+00 -3.837012598e+00 -3.837012598e+00 3.224087959e+00 3.224087959e+00 2.14 -2.802175390e+00 -2.802175390e+00 8.902579832e-01 8.902579832e-01 -3.847622577e+00 -3.847622577e+00 2.575616252e+00 2.575616252e+00 2.16 -2.967239827e+00 -2.967239827e+00 4.073569636e-01 4.073569636e-01 -3.853574928e+00 -3.853574928e+00 1.972939224e+00 1.972939224e+00 2.18 -3.115819637e+00 -3.115819637e+00 -3.882868819e-02 -3.882868819e-02 -3.855131549e+00 -3.855131549e+00 1.413483086e+00 1.413483086e+00 2.20 -3.248925278e+00 -3.248925278e+00 -4.504356579e-01 -4.504356579e-01 -3.852546421e+00 -3.852546421e+00 8.948033220e-01 8.948033220e-01 2.22 -3.367514369e+00 -3.367514369e+00 -8.294904931e-01 -8.294904931e-01 -3.846064733e+00 -3.846064733e+00 4.145786745e-01 4.145786745e-01 2.24 -3.472494242e+00 -3.472494242e+00 -1.177914842e+00 -1.177914842e+00 -3.835923141e+00 -3.835923141e+00 -2.939460663e-02 -2.939460663e-02 2.26 -3.564724372e+00 -3.564724372e+00 -1.497530456e+00 -1.497530456e+00 -3.822349831e+00 -3.822349831e+00 -4.392082592e-01 -4.392082592e-01 2.28 -3.645018701e+00 -3.645018701e+00 -1.790063972e+00 -1.790063972e+00 -3.805564587e+00 -3.805564587e+00 -8.168472640e-01 -8.168472640e-01 2.30 -3.714147854e+00 -3.714147854e+00 -2.057151483e+00 -2.057151483e+00 -3.785778871e+00 -3.785778871e+00 -1.164194868e+00 -1.164194868e+00 2.32 -3.772841247e+00 -3.772841247e+00 -2.300342898e+00 -2.300342898e+00 -3.763195930e+00 -3.763195930e+00 -1.483037383e+00 -1.483037383e+00 2.34 -3.821789104e+00 -3.821789104e+00 -2.521106114e+00 -2.521106114e+00 -3.738010919e+00 -3.738010919e+00 -1.775068777e+00 -1.775068777e+00 2.36 -3.861644376e+00 -3.861644376e+00 -2.720830995e+00 -2.720830995e+00 -3.710411032e+00 -3.710411032e+00 -2.041895060e+00 -2.041895060e+00 2.38 -3.893024574e+00 -3.893024574e+00 -2.900833173e+00 -2.900833173e+00 -3.680575654e+00 -3.680575654e+00 -2.285038475e+00 -2.285038475e+00 2.40 -3.916513517e+00 -3.916513517e+00 -3.062357675e+00 -3.062357675e+00 -3.648676518e+00 -3.648676518e+00 -2.505941506e+00 -2.505941506e+00 2.42 -3.932662992e+00 -3.932662992e+00 -3.206582391e+00 -3.206582391e+00 -3.614877871e+00 -3.614877871e+00 -2.705970706e+00 -2.705970706e+00 2.44 -3.941994347e+00 -3.941994347e+00 -3.334621376e+00 -3.334621376e+00 -3.579336653e+00 -3.579336653e+00 -2.886420350e+00 -2.886420350e+00 2.46 -3.945000000e+00 -3.945000000e+00 -3.447528005e+00 -3.447528005e+00 -3.542202672e+00 -3.542202672e+00 -3.048515935e+00 -3.048515935e+00 2.48 -3.942144883e+00 -3.942144883e+00 -3.546297984e+00 -3.546297984e+00 -3.503618798e+00 -3.503618798e+00 -3.193417511e+00 -3.193417511e+00 2.50 -3.933867815e+00 -3.933867815e+00 -3.631872222e+00 -3.631872222e+00 -3.463721144e+00 -3.463721144e+00 -3.322222868e+00 -3.322222868e+00 2.52 -3.920582815e+00 -3.920582815e+00 -3.705139565e+00 -3.705139565e+00 -3.422639266e+00 -3.422639266e+00 -3.435970582e+00 -3.435970582e+00 2.54 -3.902680346e+00 -3.902680346e+00 -3.766939410e+00 -3.766939410e+00 -3.380496356e+00 -3.380496356e+00 -3.535642916e+00 -3.535642916e+00 2.56 -3.880528506e+00 -3.880528506e+00 -3.818064197e+00 -3.818064197e+00 -3.337409435e+00 -3.337409435e+00 -3.622168593e+00 -3.622168593e+00 2.58 -3.854474162e+00 -3.854474162e+00 -3.859261774e+00 -3.859261774e+00 -3.293489553e+00 -3.293489553e+00 -3.696425441e+00 -3.696425441e+00 2.60 -3.824844029e+00 -3.824844029e+00 -3.891237669e+00 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