# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Jang-H-S-Seol-D-Lee-B-J--Mg-Zn-Ca # implementation = 2019--Jang-H-S--Mg-Zn-Ca--LAMMPS--ipr1 # composition = MgZn # 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 nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan -2.054779429e+02 -2.054779429e+02 nan nan 0.90 nan nan nan nan -1.851213078e+02 -1.851213078e+02 nan nan 0.92 nan nan nan nan -1.665609691e+02 -1.665609691e+02 nan nan 0.94 nan nan nan nan -1.496508051e+02 -1.496508051e+02 nan nan 0.96 nan nan nan nan -1.342558987e+02 -1.342558987e+02 nan nan 0.98 nan nan nan nan -1.202517155e+02 -1.202517155e+02 nan nan 1.00 nan nan nan nan -1.075233410e+02 -1.075233410e+02 nan nan 1.02 nan nan nan nan -9.596477117e+01 -9.596477117e+01 nan nan 1.04 -1.262979520e+02 -1.262979520e+02 nan nan -8.547825380e+01 -8.547825380e+01 nan nan 1.06 -1.120772393e+02 -1.120772393e+02 nan nan -7.597367674e+01 -7.597367674e+01 nan nan 1.08 -9.920431247e+01 -9.920431247e+01 nan nan -6.736799969e+01 -6.736799969e+01 nan nan 1.10 -8.756444058e+01 -8.756444058e+01 nan nan -5.958472668e+01 -5.958472668e+01 nan nan 1.12 -7.705197437e+01 -7.705197437e+01 -2.144660407e+01 -2.144660407e+01 -5.255341638e+01 -5.255341638e+01 nan nan 1.14 -6.756966454e+01 -6.756966454e+01 -1.543973252e+01 -1.543973252e+01 -4.620922764e+01 -4.620922764e+01 2.171360624e+01 2.171360624e+01 1.16 -5.902802911e+01 -5.902802911e+01 -1.014553502e+01 -1.014553502e+01 -4.049249771e+01 -4.049249771e+01 2.485863445e+01 2.485863445e+01 1.18 -5.134476657e+01 -5.134476657e+01 -5.498283455e+00 -5.498283455e+00 -3.534835101e+01 -3.534835101e+01 2.746475970e+01 2.746475970e+01 1.20 -4.444421143e+01 -4.444421143e+01 -1.437555143e+00 -1.437555143e+00 -3.072633616e+01 -3.072633616e+01 2.958866651e+01 2.958866651e+01 1.22 -3.825682940e+01 -3.825682940e+01 2.092158098e+00 2.092158098e+00 -2.658008943e+01 -2.658008943e+01 3.128205599e+01 3.128205599e+01 1.24 -3.271874923e+01 -3.271874923e+01 5.141815587e+00 5.141815587e+00 -2.286702264e+01 -2.286702264e+01 3.259204268e+01 3.259204268e+01 1.26 -2.777132882e+01 -2.777132882e+01 7.758166621e+00 7.758166621e+00 -1.954803387e+01 -1.954803387e+01 3.356152190e+01 3.356152190e+01 1.28 -2.336075303e+01 -2.336075303e+01 9.984067112e+00 9.984067112e+00 -1.658723934e+01 -1.658723934e+01 3.422950956e+01 3.422950956e+01 1.30 -1.943766098e+01 -1.943766098e+01 1.185877289e+01 1.185877289e+01 -1.395172497e+01 -1.395172497e+01 3.463145635e+01 3.463145635e+01 1.32 -1.595680088e+01 -1.595680088e+01 1.341821353e+01 1.341821353e+01 -1.161131622e+01 -1.161131622e+01 3.479953822e+01 3.479953822e+01 1.34 -1.287671029e+01 -1.287671029e+01 1.469524590e+01 1.469524590e+01 -9.538364950e+00 -9.538364950e+00 3.476292486e+01 3.476292486e+01 1.36 -1.015942000e+01 -1.015942000e+01 1.571989069e+01 1.571989069e+01 -7.707552006e+00 -7.707552006e+00 3.454802772e+01 3.454802772e+01 1.38 -7.770180038e+00 -7.770180038e+00 1.651955120e+01 1.651955120e+01 -6.095704537e+00 -6.095704537e+00 3.417872913e+01 3.417872913e+01 1.40 -5.677205937e+00 -5.677205937e+00 1.711921738e+01 1.711921738e+01 -4.681626863e+00 -4.681626863e+00 3.367659378e+01 3.367659378e+01 1.42 -3.851444077e+00 -3.851444077e+00 1.754165443e+01 1.754165443e+01 -3.445944015e+00 -3.445944015e+00 3.306106392e+01 3.306106392e+01 1.44 -2.266354562e+00 -2.266354562e+00 1.780757849e+01 1.780757849e+01 -2.370956993e+00 -2.370956993e+00 3.234963945e+01 3.234963945e+01 1.46 -8.977104526e-01 -8.977104526e-01 1.793581896e+01 1.793581896e+01 -1.440508910e+00 -1.440508910e+00 3.155804395e+01 3.155804395e+01 1.48 2.765878653e-01 2.765878653e-01 1.794346956e+01 1.794346956e+01 -6.398612487e-01 -6.398612487e-01 3.070037776e+01 3.070037776e+01 1.50 1.276684241e+00 1.276684241e+00 1.784602784e+01 1.784602784e+01 4.442052468e-02 4.442052468e-02 2.978925900e+01 2.978925900e+01 1.52 2.120925288e+00 2.120925288e+00 1.765752484e+01 1.765752484e+01 6.245726445e-01 6.245726445e-01 2.883595356e+01 2.883595356e+01 1.54 2.826006824e+00 2.826006824e+00 1.739064475e+01 1.739064475e+01 1.111730673e+00 1.111730673e+00 2.785049462e+01 2.785049462e+01 1.56 3.407109098e+00 3.407109098e+00 1.705683609e+01 1.705683609e+01 1.516019653e+00 1.516019653e+00 2.684179275e+01 2.684179275e+01 1.58 3.878021627e+00 3.878021627e+00 1.666641414e+01 1.666641414e+01 1.846637335e+00 1.846637335e+00 2.581773711e+01 2.581773711e+01 1.60 4.251258405e+00 4.251258405e+00 1.622865606e+01 1.622865606e+01 2.111930988e+00 2.111930988e+00 2.478528853e+01 2.478528853e+01 1.62 4.538164192e+00 4.538164192e+00 1.575188848e+01 1.575188848e+01 2.319468250e+00 2.319468250e+00 2.375056492e+01 2.375056492e+01 1.64 4.749012540e+00 4.749012540e+00 1.524356867e+01 1.524356867e+01 2.476102488e+00 2.476102488e+00 2.271891985e+01 2.271891985e+01 1.66 4.893096159e+00 4.893096159e+00 1.471035932e+01 1.471035932e+01 2.588033042e+00 2.588033042e+00 2.169501460e+01 2.169501460e+01 1.68 4.978810208e+00 4.978810208e+00 1.415819774e+01 1.415819774e+01 2.660860747e+00 2.660860747e+00 2.068288419e+01 2.068288419e+01 1.70 5.013729018e+00 5.013729018e+00 1.359235942e+01 1.359235942e+01 2.699639091e+00 2.699639091e+00 1.968599806e+01 1.968599806e+01 1.72 5.004676755e+00 5.004676755e+00 1.301751697e+01 1.301751697e+01 2.708921315e+00 2.708921315e+00 1.870731547e+01 1.870731547e+01 1.74 4.957792461e+00 4.957792461e+00 1.243779412e+01 1.243779412e+01 2.692803782e+00 2.692803782e+00 1.774933638e+01 1.774933638e+01 1.76 4.878589904e+00 4.878589904e+00 1.185681569e+01 1.185681569e+01 2.654965871e+00 2.654965871e+00 1.681414787e+01 1.681414787e+01 1.78 4.772012630e+00 4.772012630e+00 1.127775337e+01 1.127775337e+01 2.598706682e+00 2.598706682e+00 1.590346666e+01 1.590346666e+01 1.80 4.642484572e+00 4.642484572e+00 1.070336804e+01 1.070336804e+01 2.526978773e+00 2.526978773e+00 1.501867794e+01 1.501867794e+01 1.82 4.493956559e+00 4.493956559e+00 1.013604846e+01 1.013604846e+01 2.442419168e+00 2.442419168e+00 1.416087072e+01 1.416087072e+01 1.84 4.329949036e+00 4.329949036e+00 9.577846995e+00 9.577846995e+00 2.347377834e+00 2.347377834e+00 1.333087023e+01 1.333087023e+01 1.86 4.153591281e+00 4.153591281e+00 9.030512241e+00 9.030512241e+00 2.243943829e+00 2.243943829e+00 1.252926727e+01 1.252926727e+01 1.88 3.967657400e+00 3.967657400e+00 8.495519104e+00 8.495519104e+00 2.133969294e+00 2.133969294e+00 1.175644502e+01 1.175644502e+01 1.90 3.774599327e+00 3.774599327e+00 7.974096237e+00 7.974096237e+00 2.019091455e+00 2.019091455e+00 1.101260339e+01 1.101260339e+01 1.92 3.576577083e+00 3.576577083e+00 7.467251268e+00 7.467251268e+00 1.900752795e+00 1.900752795e+00 1.029778117e+01 1.029778117e+01 1.94 3.375486495e+00 3.375486495e+00 6.975793802e+00 6.975793802e+00 1.780219531e+00 1.780219531e+00 9.611876043e+00 9.611876043e+00 1.96 3.172984566e+00 3.172984566e+00 6.500356523e+00 6.500356523e+00 1.658598529e+00 1.658598529e+00 8.954662827e+00 8.954662827e+00 1.98 2.970512703e+00 2.970512703e+00 6.041414401e+00 6.041414401e+00 1.536852785e+00 1.536852785e+00 8.325809902e+00 8.325809902e+00 2.00 2.769317949e+00 2.769317949e+00 5.599302277e+00 5.599302277e+00 1.415815583e+00 1.415815583e+00 7.724894085e+00 7.724894085e+00 2.02 2.570472384e+00 2.570472384e+00 5.174230840e+00 5.174230840e+00 1.296203425e+00 1.296203425e+00 7.151414056e+00 7.151414056e+00 2.04 2.374890845e+00 2.374890845e+00 4.766301224e+00 4.766301224e+00 1.178627847e+00 1.178627847e+00 6.604802438e+00 6.604802438e+00 2.06 2.183347097e+00 2.183347097e+00 4.375518238e+00 4.375518238e+00 1.063606192e+00 1.063606192e+00 6.084436673e+00 6.084436673e+00 2.08 1.996488572e+00 1.996488572e+00 4.001802424e+00 4.001802424e+00 9.515714454e-01 9.515714454e-01 5.589648779e+00 5.589648779e+00 2.10 1.814849804e+00 1.814849804e+00 3.645000962e+00 3.645000962e+00 8.428811811e-01 8.428811811e-01 5.119734091e+00 5.119734091e+00 2.12 1.638864653e+00 1.638864653e+00 3.304897577e+00 3.304897577e+00 7.378257164e-01 7.378257164e-01 4.673959076e+00 4.673959076e+00 2.14 1.468877426e+00 1.468877426e+00 2.981221482e+00 2.981221482e+00 6.366355230e-01 6.366355230e-01 4.251568290e+00 4.251568290e+00 2.16 1.305152977e+00 1.305152977e+00 2.673655469e+00 2.673655469e+00 5.394879629e-01 5.394879629e-01 3.851790576e+00 3.851790576e+00 2.18 1.147885886e+00 1.147885886e+00 2.381843187e+00 2.381843187e+00 4.465134019e-01 4.465134019e-01 3.473844546e+00 3.473844546e+00 2.20 9.972087673e-01 9.972087673e-01 2.105395714e+00 2.105395714e+00 3.578007539e-01 3.578007539e-01 3.116943434e+00 3.116943434e+00 2.22 8.531998034e-01 8.531998034e-01 1.843897439e+00 1.843897439e+00 2.734025019e-01 2.734025019e-01 2.780299359e+00 2.780299359e+00 2.24 7.158895606e-01 7.158895606e-01 1.596911348e+00 1.596911348e+00 1.933392414e-01 1.933392414e-01 2.463127069e+00 2.463127069e+00 2.26 5.852671435e-01 5.852671435e-01 1.363983741e+00 1.363983741e+00 1.176037851e-01 1.176037851e-01 2.164647199e+00 2.164647199e+00 2.28 4.612857499e-01 4.612857499e-01 1.144648446e+00 1.144648446e+00 4.616486679e-02 4.616486679e-02 1.884089096e+00 1.884089096e+00 2.30 3.438676750e-01 3.438676750e-01 9.384305570e-01 9.384305570e-01 -2.102952080e-02 -2.102952080e-02 1.620693258e+00 1.620693258e+00 2.32 2.329088133e-01 2.329088133e-01 7.448497571e-01 7.448497571e-01 -8.404912314e-02 -8.404912314e-02 1.373713414e+00 1.373713414e+00 2.34 1.282827011e-01 1.282827011e-01 5.634232447e-01 5.634232447e-01 -1.429787266e-01 -1.429787266e-01 1.142418286e+00 1.142418286e+00 2.36 2.984413999e-02 2.984413999e-02 3.936683157e-01 3.936683157e-01 -1.979157402e-01 -1.979157402e-01 9.260930666e-01 9.260930666e-01 2.38 -6.256756076e-02 -6.256756076e-02 2.351046161e-01 2.351046161e-01 -2.489680307e-01 -2.489680307e-01 7.240406368e-01 7.240406368e-01 2.40 -1.491256904e-01 -1.491256904e-01 8.725611252e-02 8.725611252e-02 -2.962519901e-01 -2.962519901e-01 5.355825541e-01 5.355825541e-01 2.42 -2.300135593e-01 -2.300135593e-01 -5.034720894e-02 -5.034720894e-02 -3.398908130e-01 -3.398908130e-01 3.600598324e-01 3.600598324e-01 2.44 -3.054222091e-01 -3.054222091e-01 -1.781678750e-01 -1.781678750e-01 -3.800129654e-01 -3.800129654e-01 1.968335380e-01 1.968335380e-01 2.46 -3.755483848e-01 -3.755483848e-01 -2.966596803e-01 -2.966596803e-01 -4.167508272e-01 -4.167508272e-01 4.528522239e-02 4.528522239e-02 2.48 -4.405927442e-01 -4.405927442e-01 -4.062666306e-01 -4.062666306e-01 -4.502394931e-01 -4.502394931e-01 -9.518279137e-02 -9.518279137e-02 2.50 -5.007582821e-01 -5.007582821e-01 -5.074220670e-01 -5.074220670e-01 -4.806157150e-01 -4.806157150e-01 -2.251472503e-01 -2.251472503e-01 2.52 -5.562489496e-01 -5.562489496e-01 -6.005479427e-01 -6.005479427e-01 -5.080169748e-01 -5.080169748e-01 -3.451639267e-01 -3.451639267e-01 2.54 -6.072684497e-01 -6.072684497e-01 -6.860542450e-01 -6.860542450e-01 -5.325806732e-01 -5.325806732e-01 -4.557676732e-01 -4.557676732e-01 2.56 -6.540191915e-01 -6.540191915e-01 -7.643385406e-01 -7.643385406e-01 -5.544434246e-01 -5.544434246e-01 -5.574725647e-01 -5.574725647e-01 2.58 -6.967013885e-01 -6.967013885e-01 -8.357856363e-01 -8.357856363e-01 -5.737404466e-01 -5.737404466e-01 -6.507721157e-01 -6.507721157e-01 2.60 -7.355122859e-01 -7.355122859e-01 -9.007673374e-01 -9.007673374e-01 -5.906050349e-01 -5.906050349e-01 -7.361395630e-01 -7.361395630e-01 2.62 -7.706455037e-01 -7.706455037e-01 -9.596422981e-01 -9.596422981e-01 -6.051681156e-01 -6.051681156e-01 -8.140282032e-01 -8.140282032e-01 2.64 -8.022904848e-01 -8.022904848e-01 -1.012755948e+00 -1.012755948e+00 -6.175578661e-01 -6.175578661e-01 -8.848717791e-01 -8.848717791e-01 2.66 -8.306320358e-01 -8.306320358e-01 -1.060440490e+00 -1.060440490e+00 -6.278993974e-01 -6.278993974e-01 -9.490849044e-01 -9.490849044e-01 2.68 -8.558499519e-01 -8.558499519e-01 -1.103014956e+00 -1.103014956e+00 -6.363144921e-01 -6.363144921e-01 -1.007063522e+00 -1.007063522e+00 2.70 -8.781187157e-01 -8.781187157e-01 -1.140785322e+00 -1.140785322e+00 -6.429213915e-01 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-6.476671410e-01 -1.288202552e+00 -1.288202552e+00 2.86 -9.691475080e-01 -9.691475080e-01 -1.302564767e+00 -1.302564767e+00 -6.436003711e-01 -6.436003711e-01 -1.305060411e+00 -1.305060411e+00 2.88 -9.717736521e-01 -9.717736521e-01 -1.308816523e+00 -1.308816523e+00 -6.386132414e-01 -6.386132414e-01 -1.318730229e+00 -1.318730229e+00 2.90 -9.728759207e-01 -9.728759207e-01 -1.312655732e+00 -1.312655732e+00 -6.327843961e-01 -6.327843961e-01 -1.329437261e+00 -1.329437261e+00 2.92 -9.725648978e-01 -9.725648978e-01 -1.314261344e+00 -1.314261344e+00 -6.261886057e-01 -6.261886057e-01 -1.337394479e+00 -1.337394479e+00 2.94 -9.709456997e-01 -9.709456997e-01 -1.313802719e+00 -1.313802719e+00 -6.188968400e-01 -6.188968400e-01 -1.342803087e+00 -1.342803087e+00 2.96 -9.681181132e-01 -9.681181132e-01 -1.311439985e+00 -1.311439985e+00 -6.109763505e-01 -6.109763505e-01 -1.345853026e+00 -1.345853026e+00 2.98 -9.641767437e-01 -9.641767437e-01 -1.307324396e+00 -1.307324396e+00 -6.024907587e-01 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