# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Mahata-A-Mukhopadhyay-T-Asle-Zaeem-M--Al-Cu # implementation = 2022--Mahata-A--Al-Cu--LAMMPS--ipr1 # composition = AlCu # 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 4.359187274e+02 4.359187274e+02 nan nan 0.80 nan nan nan nan 3.999594422e+02 3.999594422e+02 nan nan 0.82 nan nan nan nan 3.674431347e+02 3.674431347e+02 nan nan 0.84 nan nan nan nan 3.379913378e+02 3.379913378e+02 nan nan 0.86 nan nan nan nan 3.112716119e+02 3.112716119e+02 nan nan 0.88 nan nan nan nan 2.869917484e+02 2.869917484e+02 nan nan 0.90 4.170601153e+02 4.170601153e+02 nan nan 2.649074251e+02 2.649074251e+02 nan nan 0.92 3.863054334e+02 3.863054334e+02 nan nan 2.455670011e+02 2.455670011e+02 nan nan 0.94 3.596718509e+02 3.596718509e+02 nan nan 2.288581523e+02 2.288581523e+02 nan nan 0.96 3.361874140e+02 3.361874140e+02 nan nan 2.141421784e+02 2.141421784e+02 nan nan 0.98 3.151183986e+02 3.151183986e+02 4.535398351e+02 4.535398351e+02 2.009395859e+02 2.009395859e+02 nan nan 1.00 2.959146187e+02 2.959146187e+02 4.257988277e+02 4.257988277e+02 1.888931252e+02 1.888931252e+02 5.662244046e+02 5.662244046e+02 1.02 2.781688359e+02 2.781688359e+02 4.000898371e+02 4.000898371e+02 1.777404103e+02 1.777404103e+02 5.308350558e+02 5.308350558e+02 1.04 2.615840946e+02 2.615840946e+02 3.760359323e+02 3.760359323e+02 1.672919564e+02 1.672919564e+02 4.977773946e+02 4.977773946e+02 1.06 2.459476149e+02 2.459476149e+02 3.533640446e+02 3.533640446e+02 1.574136808e+02 1.574136808e+02 4.663813441e+02 4.663813441e+02 1.08 2.311100696e+02 2.311100696e+02 3.318795685e+02 3.318795685e+02 1.480130560e+02 1.480130560e+02 4.359466338e+02 4.359466338e+02 1.10 2.169692262e+02 2.169692262e+02 3.114462824e+02 3.114462824e+02 1.390282157e+02 1.390282157e+02 4.066274326e+02 4.066274326e+02 1.12 2.034571578e+02 2.034571578e+02 2.919706285e+02 2.919706285e+02 1.304194662e+02 1.304194662e+02 3.785470873e+02 3.785470873e+02 1.14 1.905303318e+02 1.905303318e+02 2.733895136e+02 2.733895136e+02 1.221627305e+02 1.221627305e+02 3.517860783e+02 3.517860783e+02 1.16 1.781620059e+02 1.781620059e+02 2.556609352e+02 2.556609352e+02 1.142445389e+02 1.142445389e+02 3.263909971e+02 3.263909971e+02 1.18 1.663364772e+02 1.663364772e+02 2.387568835e+02 2.387568835e+02 1.066582568e+02 1.066582568e+02 3.023817088e+02 3.023817088e+02 1.20 1.550447973e+02 1.550447973e+02 2.226580430e+02 2.226580430e+02 9.940128826e+01 9.940128826e+01 2.797570908e+02 2.797570908e+02 1.22 1.442816439e+02 1.442816439e+02 2.073499175e+02 2.073499175e+02 9.247304658e+01 9.247304658e+01 2.584996503e+02 2.584996503e+02 1.24 1.340430968e+02 1.340430968e+02 1.928200703e+02 1.928200703e+02 8.587352365e+01 8.587352365e+01 2.385792560e+02 2.385792560e+02 1.26 1.243251127e+02 1.243251127e+02 1.790562255e+02 1.790562255e+02 7.960231927e+01 7.960231927e+01 2.199561656e+02 2.199561656e+02 1.28 1.151225347e+02 1.151225347e+02 1.660450318e+02 1.660450318e+02 7.365802202e+01 7.365802202e+01 2.025834885e+02 2.025834885e+02 1.30 1.064285050e+02 1.064285050e+02 1.537713232e+02 1.537713232e+02 6.803785290e+01 6.803785290e+01 1.864091930e+02 1.864091930e+02 1.32 9.823417492e+01 9.823417492e+01 1.422177504e+02 1.422177504e+02 6.273750319e+01 6.273750319e+01 1.713777440e+02 1.713777440e+02 1.34 9.052863119e+01 9.052863119e+01 1.313646795e+02 1.313646795e+02 5.775111152e+01 5.775111152e+01 1.574314378e+02 1.574314378e+02 1.36 8.329897219e+01 8.329897219e+01 1.211902781e+02 1.211902781e+02 5.307133706e+01 5.307133706e+01 1.445114878e+02 1.445114878e+02 1.38 7.653048558e+01 7.653048558e+01 1.116707272e+02 1.116707272e+02 4.868949700e+01 4.868949700e+01 1.325589044e+02 1.325589044e+02 1.40 7.020688791e+01 7.020688791e+01 1.027805111e+02 1.027805111e+02 4.459573545e+01 4.459573545e+01 1.215152040e+02 1.215152040e+02 1.42 6.431059775e+01 6.431059775e+01 9.449274863e+01 9.449274863e+01 4.077919717e+01 4.077919717e+01 1.113229735e+02 1.113229735e+02 1.44 5.882302142e+01 5.882302142e+01 8.677954117e+01 8.677954117e+01 3.722822703e+01 3.722822703e+01 1.019263157e+02 1.019263157e+02 1.46 5.372483516e+01 5.372483516e+01 7.961231753e+01 7.961231753e+01 3.393057505e+01 3.393057505e+01 9.327119250e+01 9.327119250e+01 1.48 4.899625368e+01 4.899625368e+01 7.296216195e+01 7.296216195e+01 3.087359022e+01 3.087359022e+01 8.530568381e+01 8.530568381e+01 1.50 4.461727779e+01 4.461727779e+01 6.680011635e+01 6.680011635e+01 2.804439818e+01 2.804439818e+01 7.798017407e+01 7.798017407e+01 1.52 4.056791682e+01 4.056791682e+01 6.109745122e+01 6.109745122e+01 2.543006044e+01 2.543006044e+01 7.124747915e+01 7.124747915e+01 1.54 3.682838374e+01 3.682838374e+01 5.582590264e+01 5.582590264e+01 2.301771393e+01 2.301771393e+01 6.506292284e+01 6.506292284e+01 1.56 3.337926219e+01 3.337926219e+01 5.095787436e+01 5.095787436e+01 2.079469069e+01 2.079469069e+01 5.938437070e+01 5.938437070e+01 1.58 3.020164633e+01 3.020164633e+01 4.646660580e+01 4.646660580e+01 1.874861820e+01 1.874861820e+01 5.417222913e+01 5.417222913e+01 1.60 2.727725357e+01 2.727725357e+01 4.232630732e+01 4.232630732e+01 1.686750149e+01 1.686750149e+01 4.938941681e+01 4.938941681e+01 1.62 2.458850077e+01 2.458850077e+01 3.851226521e+01 3.851226521e+01 1.513978821e+01 1.513978821e+01 4.500131354e+01 4.500131354e+01 1.64 2.211855508e+01 2.211855508e+01 3.500091908e+01 3.500091908e+01 1.355441845e+01 1.355441845e+01 4.097569070e+01 4.097569070e+01 1.66 1.985138440e+01 1.985138440e+01 3.176991437e+01 3.176991437e+01 1.210086064e+01 1.210086064e+01 3.728262724e+01 3.728262724e+01 1.68 1.777179311e+01 1.777179311e+01 2.879813317e+01 2.879813317e+01 1.076913546e+01 1.076913546e+01 3.389441423e+01 3.389441423e+01 1.70 1.586544204e+01 1.586544204e+01 2.606570621e+01 2.606570621e+01 9.549829301e+00 9.549829301e+00 3.078545031e+01 3.078545031e+01 1.72 1.411885488e+01 1.411885488e+01 2.355400853e+01 2.355400853e+01 8.434098564e+00 8.434098564e+00 2.793213401e+01 2.793213401e+01 1.74 1.251941352e+01 1.251941352e+01 2.124564206e+01 2.124564206e+01 7.413666696e+00 7.413666696e+00 2.531275388e+01 2.531275388e+01 1.76 1.105534387e+01 1.105534387e+01 1.912440691e+01 1.912440691e+01 6.480814837e+00 6.480814837e+00 2.290737714e+01 2.290737714e+01 1.78 9.715694184e+00 9.715694184e+00 1.717526385e+01 1.717526385e+01 5.628367492e+00 5.628367492e+00 2.069773849e+01 2.069773849e+01 1.80 8.490307637e+00 8.490307637e+00 1.538429011e+01 1.538429011e+01 4.849674344e+00 4.849674344e+00 1.866713073e+01 1.866713073e+01 1.82 7.369790090e+00 7.369790090e+00 1.373862982e+01 1.373862982e+01 4.138588904e+00 4.138588904e+00 1.680029735e+01 1.680029735e+01 1.84 6.345474751e+00 6.345474751e+00 1.222644095e+01 1.222644095e+01 3.489445062e+00 3.489445062e+00 1.508332875e+01 1.508332875e+01 1.86 5.409384574e+00 5.409384574e+00 1.083683997e+01 1.083683997e+01 2.897032142e+00 2.897032142e+00 1.350356222e+01 1.350356222e+01 1.88 4.554193177e+00 4.554193177e+00 9.559845147e+00 9.559845147e+00 2.356568973e+00 2.356568973e+00 1.204948622e+01 1.204948622e+01 1.90 3.773185311e+00 3.773185311e+00 8.386319691e+00 8.386319691e+00 1.863677654e+00 1.863677654e+00 1.071064934e+01 1.071064934e+01 1.92 3.060217271e+00 3.060217271e+00 7.307915315e+00 7.307915315e+00 1.414357288e+00 1.414357288e+00 9.477574162e+00 9.477574162e+00 1.94 2.409677785e+00 2.409677785e+00 6.317016791e+00 6.317016791e+00 1.004958028e+00 1.004958028e+00 8.341675938e+00 8.341675938e+00 1.96 1.816449945e+00 1.816449945e+00 5.406687467e+00 5.406687467e+00 6.321558192e-01 6.321558192e-01 7.295186433e+00 7.295186433e+00 1.98 1.275874252e+00 1.275874252e+00 4.570609732e+00 4.570609732e+00 2.929278839e-01 2.929278839e-01 6.331082531e+00 6.331082531e+00 2.00 7.837125641e-01 7.837125641e-01 3.803028737e+00 3.803028737e+00 -1.547119395e-02 -1.547119395e-02 5.443018885e+00 5.443018885e+00 2.02 3.360974299e-01 3.360974299e-01 3.098684347e+00 3.098684347e+00 -2.955431314e-01 -2.955431314e-01 4.625237206e+00 4.625237206e+00 2.04 -7.052962571e-02 -7.052962571e-02 2.452729059e+00 2.452729059e+00 -5.495869703e-01 -5.495869703e-01 3.872445315e+00 3.872445315e+00 2.06 -4.394487070e-01 -4.394487070e-01 1.860687361e+00 1.860687361e+00 -7.797193686e-01 -7.797193686e-01 3.179759515e+00 3.179759515e+00 2.08 -7.736833135e-01 -7.736833135e-01 1.318426866e+00 1.318426866e+00 -9.878889993e-01 -9.878889993e-01 2.542672448e+00 2.542672448e+00 2.10 -1.076020412e+00 -1.076020412e+00 8.221316881e-01 8.221316881e-01 -1.175889822e+00 -1.175889822e+00 1.957023787e+00 1.957023787e+00 2.12 -1.349028872e+00 -1.349028872e+00 3.682779856e-01 3.682779856e-01 -1.345373265e+00 -1.345373265e+00 1.418973313e+00 1.418973313e+00 2.14 -1.595076473e+00 -1.595076473e+00 -4.638860827e-02 -4.638860827e-02 -1.497870027e+00 -1.497870027e+00 9.249760697e-01 9.249760697e-01 2.16 -1.816345594e+00 -1.816345594e+00 -4.248738028e-01 -4.248738028e-01 -1.634886823e+00 -1.634886823e+00 4.717594599e-01 4.717594599e-01 2.18 -2.014847625e+00 -2.014847625e+00 -7.699537873e-01 -7.699537873e-01 -1.757484047e+00 -1.757484047e+00 5.630172269e-02 5.630172269e-02 2.20 -2.192436295e+00 -2.192436295e+00 -1.084192923e+00 -1.084192923e+00 -1.866931017e+00 -1.866931017e+00 -3.241912495e-01 -3.241912495e-01 2.22 -2.350819942e+00 -2.350819942e+00 -1.369960041e+00 -1.369960041e+00 -1.964343546e+00 -1.964343546e+00 -6.723063490e-01 -6.723063490e-01 2.24 -2.491572806e+00 -2.491572806e+00 -1.629443448e+00 -1.629443448e+00 -2.050725060e+00 -2.050725060e+00 -9.904390488e-01 -9.904390488e-01 2.26 -2.616145477e+00 -2.616145477e+00 -1.864664810e+00 -1.864664810e+00 -2.126998740e+00 -2.126998740e+00 -1.280807806e+00 -1.280807806e+00 2.28 -2.725874502e+00 -2.725874502e+00 -2.077491926e+00 -2.077491926e+00 -2.194013839e+00 -2.194013839e+00 -1.545467337e+00 -1.545467337e+00 2.30 -2.821991254e+00 -2.821991254e+00 -2.269650518e+00 -2.269650518e+00 -2.252551504e+00 -2.252551504e+00 -1.786320877e+00 -1.786320877e+00 2.32 -2.905630115e+00 -2.905630115e+00 -2.442735129e+00 -2.442735129e+00 -2.303330161e+00 -2.303330161e+00 -2.005131535e+00 -2.005131535e+00 2.34 -2.977836019e+00 -2.977836019e+00 -2.598219154e+00 -2.598219154e+00 -2.347010453e+00 -2.347010453e+00 -2.203532751e+00 -2.203532751e+00 2.36 -3.039571407e+00 -3.039571407e+00 -2.737464111e+00 -2.737464111e+00 -2.384199810e+00 -2.384199810e+00 -2.383037983e+00 -2.383037983e+00 2.38 -3.091722657e+00 -3.091722657e+00 -2.861728199e+00 -2.861728199e+00 -2.415456652e+00 -2.415456652e+00 -2.545049656e+00 -2.545049656e+00 2.40 -3.135105996e+00 -3.135105996e+00 -2.972174189e+00 -2.972174189e+00 -2.441294265e+00 -2.441294265e+00 -2.690867426e+00 -2.690867426e+00 2.42 -3.170472968e+00 -3.170472968e+00 -3.069876712e+00 -3.069876712e+00 -2.462184377e+00 -2.462184377e+00 -2.821695828e+00 -2.821695828e+00 2.44 -3.198515480e+00 -3.198515480e+00 -3.155828997e+00 -3.155828997e+00 -2.478560449e+00 -2.478560449e+00 -2.938651350e+00 -2.938651350e+00 2.46 -3.219870443e+00 -3.219870443e+00 -3.230949070e+00 -3.230949070e+00 -2.490820712e+00 -2.490820712e+00 -3.042768958e+00 -3.042768958e+00 2.48 -3.235124073e+00 -3.235124073e+00 -3.296085498e+00 -3.296085498e+00 -2.499330966e+00 -2.499330966e+00 -3.135008153e+00 -3.135008153e+00 2.50 -3.244815843e+00 -3.244815843e+00 -3.352022686e+00 -3.352022686e+00 -2.504427161e+00 -2.504427161e+00 -3.216258555e+00 -3.216258555e+00 2.52 -3.249442139e+00 -3.249442139e+00 -3.399485760e+00 -3.399485760e+00 -2.506417770e+00 -2.506417770e+00 -3.287345071e+00 -3.287345071e+00 2.54 -3.249459634e+00 -3.249459634e+00 -3.439145090e+00 -3.439145090e+00 -2.505585983e+00 -2.505585983e+00 -3.349032687e+00 -3.349032687e+00 2.56 -3.245288389e+00 -3.245288389e+00 -3.471620458e+00 -3.471620458e+00 -2.502191730e+00 -2.502191730e+00 -3.402030889e+00 -3.402030889e+00 2.58 -3.237314729e+00 -3.237314729e+00 -3.497484905e+00 -3.497484905e+00 -2.496473198e+00 -2.496473198e+00 -3.446997752e+00 -3.446997752e+00 2.60 -3.225893890e+00 -3.225893890e+00 -3.517268294e+00 -3.517268294e+00 -2.488647409e+00 -2.488647409e+00 -3.484543737e+00 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