# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Nitol-M-S-Echeverria-M-J-Dang-K-et-al--V-Nb-Ta-Ti-Zr # implementation = 2024--Nitol-M-S--V-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = TaTi2Zr # 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 2024-03-01 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 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 1.634191473e+02 1.634191473e+02 1.14 1.554773453e+02 1.554773453e+02 1.16 1.478777407e+02 1.478777407e+02 1.18 1.406062156e+02 1.406062156e+02 1.20 1.336492356e+02 1.336492356e+02 1.22 1.269938249e+02 1.269938249e+02 1.24 1.206275421e+02 1.206275421e+02 1.26 1.145384579e+02 1.145384579e+02 1.28 1.087151331e+02 1.087151331e+02 1.30 1.031465976e+02 1.031465976e+02 1.32 9.782233102e+01 9.782233102e+01 1.34 9.273224316e+01 9.273224316e+01 1.36 8.786665640e+01 8.786665640e+01 1.38 8.321628810e+01 8.321628810e+01 1.40 7.877223416e+01 7.877223416e+01 1.42 7.452595316e+01 7.452595316e+01 1.44 7.046925129e+01 7.046925129e+01 1.46 6.659426788e+01 6.659426788e+01 1.48 6.289346158e+01 6.289346158e+01 1.50 5.935959716e+01 5.935959716e+01 1.52 5.598573283e+01 5.598573283e+01 1.54 5.276520823e+01 5.276520823e+01 1.56 4.969163277e+01 4.969163277e+01 1.58 4.675887462e+01 4.675887462e+01 1.60 4.396105011e+01 4.396105011e+01 1.62 4.129251354e+01 4.129251354e+01 1.64 3.874784754e+01 3.874784754e+01 1.66 3.632185373e+01 3.632185373e+01 1.68 3.400954383e+01 3.400954383e+01 1.70 3.180613116e+01 3.180613116e+01 1.72 2.970702242e+01 2.970702242e+01 1.74 2.770780992e+01 2.770780992e+01 1.76 2.580426407e+01 2.580426407e+01 1.78 2.399232620e+01 2.399232620e+01 1.80 2.226810167e+01 2.226810167e+01 1.82 2.062785328e+01 2.062785328e+01 1.84 1.906799496e+01 1.906799496e+01 1.86 1.758508568e+01 1.758508568e+01 1.88 1.617582370e+01 1.617582370e+01 1.90 1.483704092e+01 1.483704092e+01 1.92 1.356569760e+01 1.356569760e+01 1.94 1.235887720e+01 1.235887720e+01 1.96 1.121378149e+01 1.121378149e+01 1.98 1.012772581e+01 1.012772581e+01 2.00 9.098134565e+00 9.098134565e+00 2.02 8.122536891e+00 8.122536891e+00 2.04 7.198562473e+00 7.198562473e+00 2.06 6.323937555e+00 6.323937555e+00 2.08 5.496481112e+00 5.496481112e+00 2.10 4.714101161e+00 4.714101161e+00 2.12 3.974791233e+00 3.974791233e+00 2.14 3.276626980e+00 3.276626980e+00 2.16 2.617762918e+00 2.617762918e+00 2.18 1.996429300e+00 1.996429300e+00 2.20 1.410929121e+00 1.410929121e+00 2.22 8.596352241e-01 8.596352241e-01 2.24 3.409875454e-01 3.409875454e-01 2.26 -1.465095541e-01 -1.465095541e-01 2.28 -6.042898347e-01 -6.042898347e-01 2.30 -1.033727635e+00 -1.033727635e+00 2.32 -1.436140222e+00 -1.436140222e+00 2.34 -1.812790059e+00 -1.812790059e+00 2.36 -2.164886972e+00 -2.164886972e+00 2.38 -2.493590247e+00 -2.493590247e+00 2.40 -2.800010624e+00 -2.800010624e+00 2.42 -3.085212235e+00 -3.085212235e+00 2.44 -3.350214448e+00 -3.350214448e+00 2.46 -3.595993650e+00 -3.595993650e+00 2.48 -3.823484955e+00 -3.823484955e+00 2.50 -4.033583845e+00 -4.033583845e+00 2.52 -4.227147753e+00 -4.227147753e+00 2.54 -4.404997573e+00 -4.404997573e+00 2.56 -4.567919124e+00 -4.567919124e+00 2.58 -4.716664546e+00 -4.716664546e+00 2.60 -4.851953649e+00 -4.851953649e+00 2.62 -4.974475205e+00 -4.974475205e+00 2.64 -5.084888191e+00 -5.084888191e+00 2.66 -5.183822987e+00 -5.183822987e+00 2.68 -5.271882518e+00 -5.271882518e+00 2.70 -5.349643364e+00 -5.349643364e+00 2.72 -5.417656818e+00 -5.417656818e+00 2.74 -5.476449904e+00 -5.476449904e+00 2.76 -5.526526359e+00 -5.526526359e+00 2.78 -5.568367574e+00 -5.568367574e+00 2.80 -5.602433498e+00 -5.602433498e+00 2.82 -5.629163508e+00 -5.629163508e+00 2.84 -5.648977245e+00 -5.648977245e+00 2.86 -5.662275420e+00 -5.662275420e+00 2.88 -5.669440581e+00 -5.669440581e+00 2.90 -5.670837857e+00 -5.670837857e+00 2.92 -5.666815674e+00 -5.666815674e+00 2.94 -5.657706436e+00 -5.657706436e+00 2.96 -5.643827185e+00 -5.643827185e+00 2.98 -5.625480234e+00 -5.625480234e+00 3.00 -5.602953776e+00 -5.602953776e+00 3.02 -5.576522467e+00 -5.576522467e+00 3.04 -5.546447985e+00 -5.546447985e+00 3.06 -5.512979576e+00 -5.512979576e+00 3.08 -5.476354565e+00 -5.476354565e+00 3.10 -5.436798859e+00 -5.436798859e+00 3.12 -5.394527425e+00 -5.394527425e+00 3.14 -5.349744745e+00 -5.349744745e+00 3.16 -5.302645263e+00 -5.302645263e+00 3.18 -5.253413807e+00 -5.253413807e+00 3.20 -5.202225996e+00 -5.202225996e+00 3.22 -5.149248631e+00 -5.149248631e+00 3.24 -5.094640074e+00 -5.094640074e+00 3.26 -5.038550603e+00 -5.038550603e+00 3.28 -4.981122766e+00 -4.981122766e+00 3.30 -4.922491707e+00 -4.922491707e+00 3.32 -4.862785492e+00 -4.862785492e+00 3.34 -4.802125411e+00 -4.802125411e+00 3.36 -4.740626275e+00 -4.740626275e+00 3.38 -4.678396699e+00 -4.678396699e+00 3.40 -4.615539372e+00 -4.615539372e+00 3.42 -4.552151321e+00 -4.552151321e+00 3.44 -4.488324158e+00 -4.488324158e+00 3.46 -4.424144321e+00 -4.424144321e+00 3.48 -4.359693306e+00 -4.359693306e+00 3.50 -4.295047888e+00 -4.295047888e+00 3.52 -4.230280331e+00 -4.230280331e+00 3.54 -4.165458593e+00 -4.165458593e+00 3.56 -4.100646523e+00 -4.100646523e+00 3.58 -4.035904048e+00 -4.035904048e+00 3.60 -3.971287348e+00 -3.971287348e+00 3.62 -3.906846040e+00 -3.906846040e+00 3.64 -3.842019826e+00 -3.842019826e+00 3.66 -3.774145846e+00 -3.774145846e+00 3.68 -3.707522683e+00 -3.707522683e+00 3.70 -3.644632611e+00 -3.644632611e+00 3.72 -3.582119602e+00 -3.582119602e+00 3.74 -3.520018672e+00 -3.520018672e+00 3.76 -3.458362277e+00 -3.458362277e+00 3.78 -3.397180438e+00 -3.397180438e+00 3.80 -3.336500857e+00 -3.336500857e+00 3.82 -3.276349030e+00 -3.276349030e+00 3.84 -3.216748352e+00 -3.216748352e+00 3.86 -3.157720223e+00 -3.157720223e+00 3.88 -3.099284149e+00 -3.099284149e+00 3.90 -3.041457829e+00 -3.041457829e+00 3.92 -2.984257254e+00 -2.984257254e+00 3.94 -2.927696789e+00 -2.927696789e+00 3.96 -2.871789259e+00 -2.871789259e+00 3.98 -2.816546025e+00 -2.816546025e+00 4.00 -2.761977065e+00 -2.761977065e+00 4.02 -2.708091043e+00 -2.708091043e+00 4.04 -2.654895380e+00 -2.654895380e+00 4.06 -2.602396321e+00 -2.602396321e+00 4.08 -2.550598998e+00 -2.550598998e+00 4.10 -2.499507494e+00 -2.499507494e+00 4.12 -2.449124896e+00 -2.449124896e+00 4.14 -2.399453356e+00 -2.399453356e+00 4.16 -2.350494139e+00 -2.350494139e+00 4.18 -2.302247680e+00 -2.302247680e+00 4.20 -2.254713626e+00 -2.254713626e+00 4.22 -2.207890888e+00 -2.207890888e+00 4.24 -2.161777681e+00 -2.161777681e+00 4.26 -2.116371571e+00 -2.116371571e+00 4.28 -2.071669507e+00 -2.071669507e+00 4.30 -2.027667871e+00 -2.027667871e+00 4.32 -1.984362503e+00 -1.984362503e+00 4.34 -1.941748743e+00 -1.941748743e+00 4.36 -1.899821465e+00 -1.899821465e+00 4.38 -1.858575103e+00 -1.858575103e+00 4.40 -1.818003685e+00 -1.818003685e+00 4.42 -1.778100864e+00 -1.778100864e+00 4.44 -1.738859938e+00 -1.738859938e+00 4.46 -1.700273887e+00 -1.700273887e+00 4.48 -1.662335386e+00 -1.662335386e+00 4.50 -1.625036838e+00 -1.625036838e+00 4.52 -1.588370392e+00 -1.588370392e+00 4.54 -1.552327967e+00 -1.552327967e+00 4.56 -1.516901269e+00 -1.516901269e+00 4.58 -1.482081816e+00 -1.482081816e+00 4.60 -1.447860952e+00 -1.447860952e+00 4.62 -1.414229866e+00 -1.414229866e+00 4.64 -1.381179610e+00 -1.381179610e+00 4.66 -1.348701117e+00 -1.348701117e+00 4.68 -1.316785213e+00 -1.316785213e+00 4.70 -1.285422634e+00 -1.285422634e+00 4.72 -1.254604042e+00 -1.254604042e+00 4.74 -1.224320035e+00 -1.224320035e+00 4.76 -1.194561167e+00 -1.194561167e+00 4.78 -1.165317954e+00 -1.165317954e+00 4.80 -1.136580893e+00 -1.136580893e+00 4.82 -1.108340470e+00 -1.108340470e+00 4.84 -1.080587174e+00 -1.080587174e+00 4.86 -1.053311513e+00 -1.053311513e+00 4.88 -1.026504019e+00 -1.026504019e+00 4.90 -1.000155266e+00 -1.000155266e+00 4.92 -9.742558786e-01 -9.742558786e-01 4.94 -9.487965476e-01 -9.487965476e-01 4.96 -9.237680389e-01 -9.237680389e-01 4.98 -8.991612082e-01 -8.991612082e-01 5.00 -8.749670132e-01 -8.749670132e-01 5.02 -8.511765269e-01 -8.511765269e-01 5.04 -8.277809514e-01 -8.277809514e-01 5.06 -8.047716319e-01 -8.047716319e-01 5.08 -7.821400709e-01 -7.821400709e-01 5.10 -7.598779438e-01 -7.598779438e-01 5.12 -7.379850156e-01 -7.379850156e-01 5.14 -7.169111592e-01 -7.169111592e-01 5.16 -6.967685214e-01 -6.967685214e-01 5.18 -6.645551830e-01 -6.645551830e-01 5.20 -6.227262129e-01 -6.227262129e-01 5.22 -6.012131474e-01 -6.012131474e-01 5.24 -5.800225081e-01 -5.800225081e-01 5.26 -5.591572831e-01 -5.591572831e-01 5.28 -5.386210517e-01 -5.386210517e-01 5.30 -5.184179647e-01 -5.184179647e-01 5.32 -4.985527181e-01 -4.985527181e-01 5.34 -4.790305168e-01 -4.790305168e-01 5.36 -4.598570303e-01 -4.598570303e-01 5.38 -4.410383390e-01 -4.410383390e-01 5.40 -4.225808716e-01 -4.225808716e-01 5.42 -4.044913337e-01 -4.044913337e-01 5.44 -3.867766281e-01 -3.867766281e-01 5.46 -3.694437675e-01 -3.694437675e-01 5.48 -3.524997809e-01 -3.524997809e-01 5.50 -3.359516137e-01 -3.359516137e-01 5.52 -3.198060248e-01 -3.198060248e-01 5.54 -3.040694805e-01 -3.040694805e-01 5.56 -2.887480479e-01 -2.887480479e-01 5.58 -2.738472900e-01 -2.738472900e-01 5.60 -2.593721632e-01 -2.593721632e-01 5.62 -2.453269209e-01 -2.453269209e-01 5.64 -2.317150233e-01 -2.317150233e-01 5.66 -2.185390569e-01 -2.185390569e-01 5.68 -2.058006647e-01 -2.058006647e-01 5.70 -1.935004877e-01 -1.935004877e-01 5.72 -1.816381206e-01 -1.816381206e-01 5.74 -1.702120817e-01 -1.702120817e-01 5.76 -1.592197963e-01 -1.592197963e-01 5.78 -1.486575968e-01 -1.486575968e-01 5.80 -1.385207361e-01 -1.385207361e-01 5.82 -1.288034160e-01 -1.288034160e-01 5.84 -1.194988287e-01 -1.194988287e-01 5.86 -1.105992107e-01 -1.105992107e-01 5.88 -1.020959079e-01 -1.020959079e-01 5.90 -9.397944948e-02 -9.397944948e-02 5.92 -8.631896685e-02 -8.631896685e-02 5.94 -8.024091905e-02 -8.024091905e-02 5.96 -7.684857560e-02 -7.684857560e-02 5.98 -6.106469830e-02 -6.106469830e-02 6.00 -3.832737289e-22 -3.837575969e-22