# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Co-Ti-Al # implementation = 2025--Sharifi-H--Co-Ti-Al--LAMMPS--ipr1 # composition = Al2CoTi # 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 2025-07-01 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 2.856746896e+02 2.856746896e+02 1.00 2.662650742e+02 2.662650742e+02 1.02 2.482458976e+02 2.482458976e+02 1.04 2.315071588e+02 2.315071588e+02 1.06 2.159465524e+02 2.159465524e+02 1.08 2.014697235e+02 2.014697235e+02 1.10 1.879901812e+02 1.879901812e+02 1.12 1.754289918e+02 1.754289918e+02 1.14 1.637143338e+02 1.637143338e+02 1.16 1.527809773e+02 1.527809773e+02 1.18 1.425697307e+02 1.425697307e+02 1.20 1.330268847e+02 1.330268847e+02 1.22 1.241036735e+02 1.241036735e+02 1.24 1.157557660e+02 1.157557660e+02 1.26 1.079427937e+02 1.079427937e+02 1.28 1.006279196e+02 1.006279196e+02 1.30 9.377745059e+01 9.377745059e+01 1.32 8.736049079e+01 8.736049079e+01 1.34 8.134863325e+01 8.134863325e+01 1.36 7.571568890e+01 7.571568890e+01 1.38 7.043744841e+01 7.043744841e+01 1.40 6.549147467e+01 6.549147467e+01 1.42 6.085692223e+01 6.085692223e+01 1.44 5.651438016e+01 5.651438016e+01 1.46 5.244572877e+01 5.244572877e+01 1.48 4.863402236e+01 4.863402236e+01 1.50 4.506339781e+01 4.506339781e+01 1.52 4.171898661e+01 4.171898661e+01 1.54 3.858683708e+01 3.858683708e+01 1.56 3.565384647e+01 3.565384647e+01 1.58 3.290770132e+01 3.290770132e+01 1.60 3.033682471e+01 3.033682471e+01 1.62 2.793032940e+01 2.793032940e+01 1.64 2.567797600e+01 2.567797600e+01 1.66 2.357013501e+01 2.357013501e+01 1.68 2.159775247e+01 2.159775247e+01 1.70 1.975231848e+01 1.975231848e+01 1.72 1.802583793e+01 1.802583793e+01 1.74 1.641080354e+01 1.641080354e+01 1.76 1.490017048e+01 1.490017048e+01 1.78 1.348733737e+01 1.348733737e+01 1.80 1.216612513e+01 1.216612513e+01 1.82 1.093074672e+01 1.093074672e+01 1.84 9.775786220e+00 9.775786220e+00 1.86 8.696179668e+00 8.696179668e+00 1.88 7.687196517e+00 7.687196517e+00 1.90 6.744421927e+00 6.744421927e+00 1.92 5.863739664e+00 5.863739664e+00 1.94 5.041315603e+00 5.041315603e+00 1.96 4.273580307e+00 4.273580307e+00 1.98 3.557206733e+00 3.557206733e+00 2.00 2.889083695e+00 2.889083695e+00 2.02 2.266291621e+00 2.266291621e+00 2.04 1.686097791e+00 1.686097791e+00 2.06 1.146003388e+00 1.146003388e+00 2.08 6.436863081e-01 6.436863081e-01 2.10 1.769721886e-01 1.769721886e-01 2.12 -2.561888394e-01 -2.561888394e-01 2.14 -6.577401841e-01 -6.577401841e-01 2.16 -1.029523717e+00 -1.029523717e+00 2.18 -1.373284427e+00 -1.373284427e+00 2.20 -1.690674932e+00 -1.690674932e+00 2.22 -1.983259831e+00 -1.983259831e+00 2.24 -2.252519883e+00 -2.252519883e+00 2.26 -2.499856044e+00 -2.499856044e+00 2.28 -2.726593343e+00 -2.726593343e+00 2.30 -2.933984597e+00 -2.933984597e+00 2.32 -3.123213989e+00 -3.123213989e+00 2.34 -3.295400480e+00 -3.295400480e+00 2.36 -3.451601092e+00 -3.451601092e+00 2.38 -3.592814046e+00 -3.592814046e+00 2.40 -3.719981752e+00 -3.719981752e+00 2.42 -3.833993678e+00 -3.833993678e+00 2.44 -3.935689089e+00 -3.935689089e+00 2.46 -4.025859647e+00 -4.025859647e+00 2.48 -4.105251900e+00 -4.105251900e+00 2.50 -4.174583055e+00 -4.174583055e+00 2.52 -4.234579369e+00 -4.234579369e+00 2.54 -4.285930353e+00 -4.285930353e+00 2.56 -4.329277193e+00 -4.329277193e+00 2.58 -4.365218827e+00 -4.365218827e+00 2.60 -4.394333369e+00 -4.394333369e+00 2.62 -4.417166145e+00 -4.417166145e+00 2.64 -4.434221207e+00 -4.434221207e+00 2.66 -4.445964312e+00 -4.445964312e+00 2.68 -4.452825746e+00 -4.452825746e+00 2.70 -4.455197246e+00 -4.455197246e+00 2.72 -4.453425476e+00 -4.453425476e+00 2.74 -4.447829395e+00 -4.447829395e+00 2.76 -4.438705071e+00 -4.438705071e+00 2.78 -4.426327364e+00 -4.426327364e+00 2.80 -4.410951469e+00 -4.410951469e+00 2.82 -4.392814353e+00 -4.392814353e+00 2.84 -4.372136067e+00 -4.372136067e+00 2.86 -4.349120967e+00 -4.349120967e+00 2.88 -4.323958834e+00 -4.323958834e+00 2.90 -4.296825912e+00 -4.296825912e+00 2.92 -4.267885880e+00 -4.267885880e+00 2.94 -4.237290750e+00 -4.237290750e+00 2.96 -4.205181706e+00 -4.205181706e+00 2.98 -4.171689897e+00 -4.171689897e+00 3.00 -4.136937165e+00 -4.136937165e+00 3.02 -4.101036735e+00 -4.101036735e+00 3.04 -4.064093847e+00 -4.064093847e+00 3.06 -4.026206346e+00 -4.026206346e+00 3.08 -3.987465228e+00 -3.987465228e+00 3.10 -3.947955144e+00 -3.947955144e+00 3.12 -3.907754864e+00 -3.907754864e+00 3.14 -3.866937711e+00 -3.866937711e+00 3.16 -3.825571955e+00 -3.825571955e+00 3.18 -3.783721185e+00 -3.783721185e+00 3.20 -3.741444656e+00 -3.741444656e+00 3.22 -3.698797602e+00 -3.698797602e+00 3.24 -3.655831542e+00 -3.655831542e+00 3.26 -3.612594555e+00 -3.612594555e+00 3.28 -3.569131546e+00 -3.569131546e+00 3.30 -3.525484494e+00 -3.525484494e+00 3.32 -3.481692691e+00 -3.481692691e+00 3.34 -3.437792965e+00 -3.437792965e+00 3.36 -3.393819905e+00 -3.393819905e+00 3.38 -3.349806074e+00 -3.349806074e+00 3.40 -3.305782219e+00 -3.305782219e+00 3.42 -3.261777489e+00 -3.261777489e+00 3.44 -3.217819643e+00 -3.217819643e+00 3.46 -3.173935271e+00 -3.173935271e+00 3.48 -3.130150013e+00 -3.130150013e+00 3.50 -3.086488791e+00 -3.086488791e+00 3.52 -3.042976040e+00 -3.042976040e+00 3.54 -2.999635944e+00 -2.999635944e+00 3.56 -2.956492677e+00 -2.956492677e+00 3.58 -2.913570638e+00 -2.913570638e+00 3.60 -2.870894669e+00 -2.870894669e+00 3.62 -2.828490262e+00 -2.828490262e+00 3.64 -2.786383718e+00 -2.786383718e+00 3.66 -2.744602267e+00 -2.744602267e+00 3.68 -2.703174110e+00 -2.703174110e+00 3.70 -2.662128380e+00 -2.662128380e+00 3.72 -2.621494992e+00 -2.621494992e+00 3.74 -2.581304377e+00 -2.581304377e+00 3.76 -2.541587082e+00 -2.541587082e+00 3.78 -2.502373242e+00 -2.502373242e+00 3.80 -2.463691936e+00 -2.463691936e+00 3.82 -2.425570450e+00 -2.425570450e+00 3.84 -2.388033490e+00 -2.388033490e+00 3.86 -2.351102392e+00 -2.351102392e+00 3.88 -2.314794402e+00 -2.314794402e+00 3.90 -2.279122076e+00 -2.279122076e+00 3.92 -2.244092872e+00 -2.244092872e+00 3.94 -2.209708970e+00 -2.209708970e+00 3.96 -2.175967351e+00 -2.175967351e+00 3.98 -2.142860135e+00 -2.142860135e+00 4.00 -2.110375158e+00 -2.110375158e+00 4.02 -2.078496742e+00 -2.078496742e+00 4.04 -2.047206582e+00 -2.047206582e+00 4.06 -2.016484699e+00 -2.016484699e+00 4.08 -1.986310357e+00 -1.986310357e+00 4.10 -1.956662894e+00 -1.956662894e+00 4.12 -1.927522406e+00 -1.927522406e+00 4.14 -1.898870238e+00 -1.898870238e+00 4.16 -1.870689282e+00 -1.870689282e+00 4.18 -1.842964065e+00 -1.842964065e+00 4.20 -1.815680665e+00 -1.815680665e+00 4.22 -1.788826486e+00 -1.788826486e+00 4.24 -1.762389931e+00 -1.762389931e+00 4.26 -1.736032894e+00 -1.736032894e+00 4.28 -1.703110881e+00 -1.703110881e+00 4.30 -1.642564634e+00 -1.642564634e+00 4.32 -1.509503308e+00 -1.509503308e+00 4.34 -1.435852063e+00 -1.435852063e+00 4.36 -1.411260525e+00 -1.411260525e+00 4.38 -1.386972190e+00 -1.386972190e+00 4.40 -1.362987270e+00 -1.362987270e+00 4.42 -1.339305779e+00 -1.339305779e+00 4.44 -1.315927547e+00 -1.315927547e+00 4.46 -1.292852224e+00 -1.292852224e+00 4.48 -1.270079295e+00 -1.270079295e+00 4.50 -1.247608091e+00 -1.247608091e+00 4.52 -1.225437796e+00 -1.225437796e+00 4.54 -1.203567457e+00 -1.203567457e+00 4.56 -1.181995995e+00 -1.181995995e+00 4.58 -1.160722206e+00 -1.160722206e+00 4.60 -1.139744771e+00 -1.139744771e+00 4.62 -1.119062264e+00 -1.119062264e+00 4.64 -1.098673155e+00 -1.098673155e+00 4.66 -1.078575816e+00 -1.078575816e+00 4.68 -1.058768528e+00 -1.058768528e+00 4.70 -1.039249486e+00 -1.039249486e+00 4.72 -1.020016805e+00 -1.020016805e+00 4.74 -1.001068520e+00 -1.001068520e+00 4.76 -9.824025981e-01 -9.824025981e-01 4.78 -9.640169359e-01 -9.640169359e-01 4.80 -9.459093687e-01 -9.459093687e-01 4.82 -9.280776723e-01 -9.280776723e-01 4.84 -9.105195673e-01 -9.105195673e-01 4.86 -8.932327231e-01 -8.932327231e-01 4.88 -8.762147614e-01 -8.762147614e-01 4.90 -8.594632596e-01 -8.594632596e-01 4.92 -8.419470569e-01 -8.419470569e-01 4.94 -8.102644506e-01 -8.102644506e-01 4.96 -7.205943195e-01 -7.205943195e-01 4.98 -4.599667427e-01 -4.599667427e-01 5.00 -7.336302094e-22 -7.335488559e-22 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00